Bromodomain-containing protein 4
Homo sapiens
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain A； UniProt 44–168 | Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 42-168 | 5NQ 3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione × 1 EDO 1,2-ETHANEDIOL × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 8.5；292 K；Ratio 1:1 (protein:precipitant). 25 mg/mL BRD4_BD1 protein. 1.0 mM inhibitor (in DMSO) final concentration. Protein buffer: 0.01M HEPES (pH 7.5), 0.15M NaCl. Precipitant agent : 0.2M Ammonium sulfate, 0.1M Tris pH 8.5, 25% PEG3350. Cryoprotectant : 10% ethylene glycol. | Resolution 2.21 Å R-free 0.235 |
| 2 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain B； UniProt 44–168 | Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 42-168 | 5NQ 3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 8.5；292 K；Ratio 1:1 (protein:precipitant). 25 mg/mL BRD4_BD1 protein. 1.0 mM inhibitor (in DMSO) final concentration. Protein buffer: 0.01M HEPES (pH 7.5), 0.15M NaCl. Precipitant agent : 0.2M Ammonium sulfate, 0.1M Tris pH 8.5, 25% PEG3350. Cryoprotectant : 10% ethylene glycol. | Resolution 2.21 Å R-free 0.235 |
| 3 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain C； UniProt 44–168 | Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 42-168 | 5NQ 3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 8.5；292 K；Ratio 1:1 (protein:precipitant). 25 mg/mL BRD4_BD1 protein. 1.0 mM inhibitor (in DMSO) final concentration. Protein buffer: 0.01M HEPES (pH 7.5), 0.15M NaCl. Precipitant agent : 0.2M Ammonium sulfate, 0.1M Tris pH 8.5, 25% PEG3350. Cryoprotectant : 10% ethylene glycol. | Resolution 2.21 Å R-free 0.235 |
| 4 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain D； UniProt 44–168 | Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 42-168 | 5NQ 3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 8.5；292 K；Ratio 1:1 (protein:precipitant). 25 mg/mL BRD4_BD1 protein. 1.0 mM inhibitor (in DMSO) final concentration. Protein buffer: 0.01M HEPES (pH 7.5), 0.15M NaCl. Precipitant agent : 0.2M Ammonium sulfate, 0.1M Tris pH 8.5, 25% PEG3350. Cryoprotectant : 10% ethylene glycol. | Resolution 2.21 Å R-free 0.235 |
Other States of the Same Protein in the Database
Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.
| Other PDB | Difference from Current Entry 5EGU | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 2I8N Solution structure of the second bromodomain of Brd4 Deposited 2006-09-02 | Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：C-terminal bromodomain
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 6；293 K；Ionic strength (raw mmCIF value) 20mM Na2HPO4, 50mM NaCl；Pressure 1
NMR sample composition
1.0mM 15N, 13C-labeled BRD4 C-terminal domain, 20mM phosphate buffer(pH6.0), 50mM NaCl, 5mM EDTA, 10%(v/v)D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 2LSP solution structures of BRD4 second bromodomain with NF-kB-K310ac peptide Deposited 2012-05-03 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
333–460（128 aa）
Fragment：second bromodomain
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 6.5；298 K；Pressure ambient
NMR sample composition
100 mM sodium phosphate, 5 mM [U-100% 2H] DTT, 100% D2O | 100% D2O
NMR sample composition
100 mM sodium phosphate, 5 mM [U-100% 2H] DTT, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 2MJV Solution structures of second bromodomain of Brd4 with di-acetylated Twist peptide Deposited 2014-01-16 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
333–460（128 aa）
Fragment：bromodomain 2 (UNP residues 333-460)
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 6.5；298 K；Pressure ambient
NMR sample composition
5 mM [U-100% 2H] DTT, 100 mM sodium phosphate, 100% D2O | 100% D2O
NMR sample composition
5 mM [U-100% 2H] DTT, 100 mM sodium phosphate, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 2N3K Human Brd4 ET domain in complex with MLV Integrase C-term Deposited 2015-06-03 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
600–678（79 aa）
Fragment：Brd4 ET domain (UNP residues 600-678)
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7；298 K；Ionic strength (raw mmCIF value) 0.25；Pressure ambient
NMR sample composition
0.4-0.8 mM [U-99% 13C; U-99% 15N] Brd4 ET, 0.4-0.8 mM MLV IN EBM, 20 mM [U-2H] TRIS, 100 mM sodium chloride, 0.002 v/v sodium azide, 0.5 mM DSS, 2 mM [U-2H] DTT, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.4-0.8 mM [U-99% 13C; U-99% 15N] Brd4 ET, 0.4-0.8 mM MLV IN EBM, 20 mM [U-2H] TRIS, 100 mM sodium chloride, 0.002 v/v sodium azide, 0.5 mM DSS, 2 mM [U-2H] DTT, 100% D2O | 100% D2O
NMR sample composition
0.4-0.8 mM [U-99% 15N] Brd4 ET, 0.4-0.8 mM MLV IN EBM, 20 mM [U-2H] TRIS, 100 mM sodium chloride, 0.002 v/v sodium azide, 0.5 mM DSS, 2 mM [U-2H] DTT, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.4-0.8 mM [U-99% 15N] Brd4 ET, 20 mM [U-2H] TRIS, 100 mM sodium chloride, 0.002 v/v sodium azide, 0.5 mM DSS, 2 mM [U-2H] DTT, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
1 mM MLV IN EBM, 0.5 mM DSS, 0.002 v/v sodium azide, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 2NCZ Solution NMR structures of BRD4 ET domain in complex with NSD3_1 peptide Deposited 2016-04-18 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
601–683（83 aa）
Fragment：residues 601-683
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 6.5；298 K；Pressure ambient
NMR sample composition
10 mM sodium phosphate, 100 mM sodium chloride, 2 mM [U-100% 2H] DTT, 100% D2O | 100% D2O
NMR sample composition
10 mM sodium phosphate, 100 mM sodium chloride, 2 mM [U-100% 2H] DTT, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 2ND0 Solution NMR structures of BRD4 ET domain with LANA peptide Deposited 2016-04-18 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
601–683（83 aa）
Fragment：residues 601-683
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 6.5；298 K；Pressure ambient
NMR sample composition
10 mM sodium phosphate, 100 mM sodium chloride, 2 mM [U-100% 2H] DTT, 100% D2O | 100% D2O
NMR sample composition
10 mM sodium phosphate, 100 mM sodium chloride, 2 mM [U-100% 2H] DTT, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 2ND1 Solution NMR structures of BRD4 ET domain in complex with NSD3_3 peptide Deposited 2016-04-19 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
601–683（83 aa）
Fragment：residues 601-683
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 6.5；298 K；Pressure ambient
NMR sample composition
10 mM sodium phosphate, 100 mM sodium chloride, 2 mM [U-100% 2H] DTT, 100% D2O | 100% D2O
NMR sample composition
10 mM sodium phosphate, 100 mM sodium chloride, 2 mM [U-100% 2H] DTT, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 2NNU Crystal Structure of the Papillomavirus DNA Tethering Complex E2:Brd4 Deposited 2006-10-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1343–1362（20 aa）
Fragment：C-terminal residues (1343-1362)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；277 K；100mM citrate, 1.8-2.0M Na-acetate, 10mM DTT, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.59 Å R-free 0.233 |
| 2NNU Crystal Structure of the Papillomavirus DNA Tethering Complex E2:Brd4 Deposited 2006-10-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
1343–1362（20 aa）
Fragment：C-terminal residues (1343-1362)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；277 K；100mM citrate, 1.8-2.0M Na-acetate, 10mM DTT, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.59 Å R-free 0.233 |
| 2OSS Crystal structure of the Bromo domain 1 in human Bromodomain Containing Protein 4 (BRD4) Deposited 2007-02-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：Bromo domain 1
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.2M NaNO3, 20% PEG3350, 10% Ethylene glycol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.35 Å R-free 0.174 |
| 2OUO Crystal Structure of the Bromo domain 2 in human Bromodomain Containing Protein 4 (BRD4) Deposited 2007-02-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
333–460（128 aa）
Fragment：Bromo domain 2
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；0.1M MIB, 30% PEG 1000, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.89 Å R-free 0.216 |
| 2YEL Crystal Structure of the First Bromodomain of Human Brd4 with the inhibitor GW841819X Deposited 2011-03-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 WSH BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPIN-4-YL]CARBAMATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.5；17.5% PEG 3350, 0.2 M (NH4)2SO4, 0.1 M BIS TRIS PH 5.5.
|
Resolution 1.65 Å R-free 0.211 |
| 2YEM Crystal Structure of the Second Bromodomain of Human Brd4 with the inhibitor GW841819X Deposited 2011-03-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
333–460（128 aa）
Fragment：C-TERMINAL BROMODOMAIN, RESIDUES 333-460
|
Not recorded | WSH BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPIN-4-YL]CARBAMATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；2.5 M (NH4)2SO4, 0.1 M TRIS PH 8.5.
|
Resolution 2.30 Å R-free 0.229 |
| 2YEM Crystal Structure of the Second Bromodomain of Human Brd4 with the inhibitor GW841819X Deposited 2011-03-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
333–460（128 aa）
Fragment：C-TERMINAL BROMODOMAIN, RESIDUES 333-460
|
Not recorded | WSH BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPIN-4-YL]CARBAMATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；2.5 M (NH4)2SO4, 0.1 M TRIS PH 8.5.
|
Resolution 2.30 Å R-free 0.229 |
| 3MXF Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JQ1 Deposited 2010-05-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | JQ1 (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium × 1 IOD IODIDE ION × 1 EDO 1,2-ETHANEDIOL × 3 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；0.2M NaI
0.1M BTProp pH 8.5
20% PEG3350
10% EtGhly, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.60 Å R-free 0.184 |
| 3P5O Crystal Structure of the First Bromodomain of Human Brd4 in complex with IBET inhibitor Deposited 2010-10-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：BROMO DOMAIN 1, UNP residues 44-168
|
Not recorded | EAM 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；0.1M NaNO3, 20% PEG 3350, 10% ethylene glycol, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.60 Å R-free 0.185 |
| 3SVF Crystal Structure of the first bromodomain of human BRD4 in complex with a dihydro-quinazolin ligand Deposited 2011-07-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | WDR (4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethoxy)-3-methyl-3,4-dihydroquinazolin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；0.2M Na(OAc), 0.1M BTProp, 20% PEG3350, 10% EtGly, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.98 Å R-free 0.227 |
| 3SVG Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand Deposited 2011-07-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 ODR (1R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl]ethanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；0.2M Na2SO4, 0.1M BTProp, 20% PEG 3350, 10% EtGly, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.68 Å R-free 0.215 |
| 3U5J Crystal Structure of the first bromodomain of human BRD4 in complex with Alprazolam Deposited 2011-10-11 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | 08H 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；0.2M Na2SO4, 0.1M BTProp pH 6.5, 20% PEG3350, 10% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.60 Å R-free 0.177 |
| 3U5K Crystal Structure of the first bromodomain of human BRD4 in complex with Midazolam Deposited 2011-10-11 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | 08J 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；0.1M MES pH 5.5, 0.1M MgCl, 15% PEG 6000, 10% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.80 Å R-free 0.260 |
| 3U5K Crystal Structure of the first bromodomain of human BRD4 in complex with Midazolam Deposited 2011-10-11 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
42–168（127 aa）
|
Not recorded | 08J 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；0.1M MES pH 5.5, 0.1M MgCl, 15% PEG 6000, 10% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.80 Å R-free 0.260 |
| 3U5K Crystal Structure of the first bromodomain of human BRD4 in complex with Midazolam Deposited 2011-10-11 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
42–168（127 aa）
|
Not recorded | 08J 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；0.1M MES pH 5.5, 0.1M MgCl, 15% PEG 6000, 10% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.80 Å R-free 0.260 |
| 3U5K Crystal Structure of the first bromodomain of human BRD4 in complex with Midazolam Deposited 2011-10-11 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
42–168（127 aa）
|
Not recorded | 08J 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；0.1M MES pH 5.5, 0.1M MgCl, 15% PEG 6000, 10% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.80 Å R-free 0.260 |
| 3U5L Crystal Structure of the first bromodomain of human BRD4 in complex with a benzo-triazepine ligand (BzT-7) Deposited 2011-10-11 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 08K 8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.20M Na(malonate), 0.1M BTProp pH 7.5, 20.0% PEG 3350, 10.0% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.39 Å R-free 0.142 |
| 3UVW Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H4K5acK8ac) Deposited 2011-11-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
44–168（125 aa）
Fragment：unp residues 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；278 K；0.1M Tris, 20% MPD, VAPOR DIFFUSION, SITTING DROP, temperature 278K, pH 8.0
|
Resolution 1.37 Å R-free 0.171 |
| 3UVX Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H4K12acK16ac) Deposited 2011-11-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
44–168（125 aa）
Fragment：unp residues 44-168
|
Not recorded | NA SODIUM ION × 2 EDO 1,2-ETHANEDIOL × 1 FMT FORMIC ACID × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；278 K；0.35M NaFortmate
20% PEG 3350
10% EtGly, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 278K
|
Resolution 1.91 Å R-free 0.219 |
| 3UVY Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H4K16acK20ac) Deposited 2011-11-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
44–168（125 aa）
Fragment：UNP RESIDUES 44-168
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；278 K；0.2M NaI, 0.1M BTProp, 20% PEG 3350, 10% EtGly, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 278K
|
Resolution 2.02 Å R-free 0.258 |
| 3UW9 Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H4K8acK12ac) Deposited 2011-12-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
42–168（127 aa）
Fragment：unp resideus 44-168
Chain C
42–168（127 aa）
Fragment：unp resideus 44-168
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1M Tris, 0.3M LiCl
15% PEG6000, 10% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K, pH 8.0
|
Resolution 2.30 Å R-free 0.257 |
| 3UW9 Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H4K8acK12ac) Deposited 2011-12-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain B
42–168（127 aa）
Fragment：unp resideus 44-168
Chain D
42–168（127 aa）
Fragment：unp resideus 44-168
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1M Tris, 0.3M LiCl
15% PEG6000, 10% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K, pH 8.0
|
Resolution 2.30 Å R-free 0.257 |
| 3ZYU Crystal Structure of the first bromodomain of human BRD4 in complex with I-BET151(GSK1210151A) Deposited 2011-08-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 4 1GH 7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(PYRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ONE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.50 Å R-free 0.201 |
| 3ZYU Crystal Structure of the first bromodomain of human BRD4 in complex with I-BET151(GSK1210151A) Deposited 2011-08-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 1GH 7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(PYRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ONE × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.50 Å R-free 0.201 |
| 4A9L N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-DIMETHYL-6-(MORPHOLINE- 4-SULFONYL)-1,2,3,4-TETRAHYDROQUINAZOLIN-2-ONE Deposited 2011-11-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 P9L 1,3-dimethyl-6-(morpholin-4-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one × 1 NO3 NITRATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；20-30% PEG 3350, 0.2 M NACL, 0.1 HEPES PH 8.5, 10% ETHYLGLYCOL.
|
Resolution 1.60 Å R-free 0.206 |
| 4BJX N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH GSK1324726A (I-BET726) Deposited 2013-04-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 44-168
|
Not recorded | 73B 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；293 K；20% PEG3350, 0.2M NAK,TARTRATE, 0.1M BISTRISPROPANE PH 6.5, 20C
|
Resolution 1.59 Å R-free 0.185 |
| 4BW1 The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand Deposited 2013-06-29 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 42-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 S5B 4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；25% PEG1500, 0.1M SPG BUFFER PH6.0
|
Resolution 1.40 Å R-free 0.208 |
| 4BW2 The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand Deposited 2013-06-29 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 42-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 UTH 4-((2-(TERT-BUTYL)PHENYL)AMINO)-7-(3,5-dimethylisoxazol-4-yl)-1,8-naphthyridine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；0.1M MES PH8.6, 20% PEG6000, 0.2M MGCL2, pH 6.0
|
Resolution 1.92 Å R-free 0.222 |
| 4BW3 The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand Deposited 2013-06-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 9BM 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；20% PEG3350, 0.2M NANO3, 0.1M BIS-TRIS-PROPANE PH8.5
|
Resolution 1.50 Å R-free 0.231 |
| 4BW4 The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand Deposited 2013-06-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 44-168
|
Not recorded | 9B6 7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1-(2-(trifluoromethoxy)phenyl)-1h-imidazo[4,5-c][1,5]naphthyridin-2(3h)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8；0.1M TRIS PH8.0, 25% PE6000, 0.2M MGCL2
|
Resolution 1.67 Å R-free 0.220 |
| 4C66 Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the BET Bromodomains Deposited 2013-09-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 44-167
|
Not recorded | H4C 4-(2-chlorophenyl)-2-ethyl-9-methyl-6,8-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
1M LICL, 0.1M NAAC (UNBUFFERED), 30% PEG6000
|
Resolution 1.87 Å R-free 0.266 |
| 4C67 Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the BET Bromodomains Deposited 2013-09-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 44-168
|
Not recorded | L5S 13-methyl-7-phenyl-3-thia-1,8,11,12-tetraazatricyclo trideca-2(6),4,7,10,12-pentaene × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；0.2M CACL2, 0.1M MES PH6.5, 20% PEG6000
|
Resolution 1.55 Å R-free 0.186 |
| 4CL9 N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH I-BET295 Deposited 2014-01-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 IES propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-[[8-(oxidanylamino)-8-oxidanylidene-octanoyl]amino]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
25% PEG6000, 0.1M TRISHCL PH 8.0, 0.2M LICL
|
Resolution 1.40 Å R-free 0.199 |
| 4CLB N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH IBET-295 Deposited 2014-01-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 83T propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
0.1M BTP PH 8.5, 20% PEG3350, 0.2M NAF
|
Resolution 1.60 Å R-free 0.205 |
| 4DON Brd4 Bromodomain 1 complex with a fragment 3,4-Dihydro-3-methyl-2(1H)-quinazolinon Deposited 2012-02-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
Fragment：Bromo 1 domain, UNP residues 44-166
|
Not recorded | 3PF 3-methyl-3,4-dihydroquinazolin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.6M Naformate, 10% glycerol, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.52 Å R-free 0.218 |
| 4E96 Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor PFi-1 Deposited 2012-03-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 0NS 2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide × 1 NA SODIUM ION × 1 DMS DIMETHYL SULFOXIDE × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；0.2M Na(malonate)
0.1M BTProp pH 8.5
20% PEG3350
10% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.92 Å R-free 0.285 |
| 4F3I Crystal structure of the first bromodomain of human BRD4 in complex with MS417 inhibitor Deposited 2012-05-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：bromodomain 1 (UNP residues 44-168)
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 0S6 methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；25% PEG3350, 0.2 M lithium sulfate, 0.1 M Tris-HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.40 Å R-free 0.183 |
| 4GPJ Crystal Structure of the first bromodomain of human BRD4 in complex with a isoxazolylbenzimidazole ligand Deposited 2012-08-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | 0Q1 (1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydro-1H-inden-1-ol × 1 EDO 1,2-ETHANEDIOL × 2 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；0.20M Na2SO4, 0.1M BTProp, 20.0% PEG 3350, 10.0% EtGly, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.60 Å R-free 0.204 |
| 4HBV Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand Deposited 2012-09-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 15E 6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；0.2M NaNO3, 0.1M BTProp pH 6.5, 20% PEG3350, 10% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.63 Å R-free 0.241 |
| 4HBW Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazoline ligand Deposited 2012-09-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 14Z N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide × 1 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；0.20M K3(cit), 0.1M BTProp pH 8.5, 20.0% PEG 3350, 10.0% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.69 Å R-free 0.228 |
| 4HBX Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand Deposited 2012-09-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | 14X 3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.2M KSCN, 0.1M BTProp pH 7.5, 20% PEG3350, 10% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.62 Å R-free 0.210 |
| 4HBY Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand Deposited 2012-09-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | 13F 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.2M KSCN, 20% PEG3350, 10% EtGly, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.59 Å R-free 0.239 |
| 4HXK Brd4 Bromodomain 1 complex with 6,7-DIHYDROTHIENO[3,2-C]PYRIDIN-5(4H)-YL(1H-IMIDAZOL-1-YL)METHANONE inhibitor Deposited 2012-11-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | 1AJ 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.6M Na formate, 10% glycerol, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.61 Å R-free 0.203 |
| 4HXL Brd4 Bromodomain 1 complex with 3-CYCLOHEXYL-N-{3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)-5-[(THIOPHEN-2-YLSULFONYL)AMINO]PHENYL}PROPANAMIDE inhibitor Deposited 2012-11-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | 1A9 3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.6M Na formate, 10% glycerol, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.52 Å R-free 0.191 |
| 4HXM Brd4 Bromodomain 1 complex with N-{3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)-5-[(THIOPHEN-2-YLSULFONYL)AMINO]PHENYL}BUTANAMIDE inhibitor Deposited 2012-11-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
|
Not recorded | 1A8 N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}butanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.6M Na formate, 10% glycerol, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.50 Å R-free 0.215 |
| 4HXN Brd4 Bromodomain 1 complex with 4-(2-FLUOROPHENYL)-1,3-THIAZOL-2(3H)-ONE inhibitor Deposited 2012-11-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | 1A7 4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.6M Na formate, 10% glycerol, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.49 Å R-free 0.213 |
| 4HXO Brd4 Bromodomain 1 complex with 3-{[(3-METHYL-1,2-OXAZOL-5-YL)METHYL]SULFANYL}[1,2,4]TRIAZOLO[4,3-A]PYRIDINE inhibitor Deposited 2012-11-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | 1A6 3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.6M Na formate, 10% glycerol, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.76 Å R-free 0.229 |
| 4HXP Brd4 Bromodomain 1 complex with 4-(2-OXO-1,3-OXAZOLIDIN-3-YL)BENZAMIDE inhibitor Deposited 2012-11-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
|
Not recorded | 1A5 4-(2-oxo-1,3-oxazolidin-3-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.6M Na formate, 10% glycerol, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.73 Å R-free 0.193 |
| 4HXR Brd4 Bromodomain 1 complex with N-[3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)PHENYL]THIOPHENE-2-SULFONAMIDE inhibitor Deposited 2012-11-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | 1A4 N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.6M Na formate, 10% glycerol, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.53 Å R-free 0.199 |
| 4HXS Brd4 Bromodomain 1 complex with N-[3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)PHENYL]-1-PHENYLMETHANESULFONAMIDE inhibitor Deposited 2012-11-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
|
Not recorded | 1A3 N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]-1-phenylmethanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.6M Na formate, 10% glycerol, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.43 Å R-free 0.204 |
| 4IOO Crystal Structure of the first bromodomain of BRD4 in complex with N-methyltrimethylacetamide Deposited 2013-01-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：first bromodomain (unp residues 44-168)
|
Not recorded | EDO 1,2-ETHANEDIOL × 5 BAE N-methyltrimethylacetamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；277 K；16% PEG 3350, 20% ethylene glycol, pH 7.5, vapor diffusion, temperature 277K
|
Resolution 1.25 Å R-free 0.167 |
| 4IOQ Crystal Structure of the first bromodomain of BRD4 in complex with pyrrolidin-2-one Deposited 2013-01-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：unp residues 44-168
|
Not recorded | BAQ pyrrolidin-2-one × 1 EDO 1,2-ETHANEDIOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；277 K；16% PEG 3350, 20% ethylene glycol , pH 7.5, VAPOR DIFFUSION, temperature 277K
|
Resolution 1.50 Å R-free 0.194 |
| 4IOR Crystal Structure of the first bromodomain of BRD4 in complex with DMSO Deposited 2013-01-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：first bromodomain (unp residues 44-168)
|
Not recorded | EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；277 K；16% PEG 3350, 20% ethylene glycol, pH 7.5, vapor diffusion, temperature 277K
|
Resolution 1.40 Å R-free 0.191 |
| 4J0R Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand Deposited 2013-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：unp residues 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 4 1H2 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol × 1 IOD IODIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.2M NaI, 20% PEG3350, 10% EtGly, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.72 Å R-free 0.220 |
| 4J0S Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand Deposited 2013-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：unp residues 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 4 1H3 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)methyl]phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.2M Na/KPO4, 20% PEG 3350, 10% EtGly, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.84 Å R-free 0.226 |
| 4J3I X-ray crystal structure of bromodomain complex to 1.24 A resolution Deposited 2013-02-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | 1K0 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one × 1 EDO 1,2-ETHANEDIOL × 2 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；25% (W/V) PEG 3350, 0.1 M BIS-TRIS, 0.2 M LITHIUM SULFATE, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 1.24 Å R-free 0.145 |
| 4KV1 Crystal Structure of Brd4 Bromodomain 1 in Complex with Acetylated Rel Peptide Deposited 2013-05-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
41–168（128 aa）
Fragment：UNP residues 41-168
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；273 K；20% PEG 3350, 0.2 M NaNO3, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 273K
|
Resolution 1.50 Å R-free 0.222 |
| 4KV1 Crystal Structure of Brd4 Bromodomain 1 in Complex with Acetylated Rel Peptide Deposited 2013-05-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
41–168（128 aa）
Fragment：UNP residues 41-168
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；273 K；20% PEG 3350, 0.2 M NaNO3, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 273K
|
Resolution 1.50 Å R-free 0.222 |
| 4KV4 Brd4 Bromodomain 2 in Complex with Acetylated Rel Peptide Deposited 2013-05-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
351–459（109 aa）
Fragment：UNP residues 351-459
|
Not recorded | DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；278 K；2.5 M (NH4)2SO4, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 278K
|
Resolution 2.00 Å R-free 0.258 |
| 4LR6 Structure of BRD4 bromodomain 1 with a 3-methyl-4-phenylisoxazol-5-amine fragment Deposited 2013-07-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
Fragment：bromodomain 1 (UNP residues 42-168)
|
Not recorded | FMT FORMIC ACID × 2 1XA 3-methyl-4-phenyl-1,2-oxazol-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；278 K；3.682 M Formate, 10% Glycerol, 0.1 M Tris-HCl pH 8.5, vapor diffusion, sitting drop, temperature 278K
|
Resolution 1.29 Å R-free 0.242 |
| 4LRG Structure of BRD4 bromodomain 1 with a dimethyl thiophene isoxazole azepine carboxamide Deposited 2013-07-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
Fragment：bromodomain 1 (UNP residues 42-168)
|
Not recorded | 1XB 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；278 K；0.1M Bis-Tris pH 7.0, 150mM NaCl, 25% PEG3350.
Cryo used: 23% Glycerol in well solution, temperature 278K, VAPOR DIFFUSION, SITTING DROP
|
Resolution 2.21 Å R-free 0.288 |
| 4LYI Crystal Structure of apo-BRD4(1) Deposited 2013-07-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：first bromodomain domain (UNP residues 44-168)
|
Not recorded | EDO 1,2-ETHANEDIOL × 10 IOD IODIDE ION × 1 NA SODIUM ION × 1 21H oxydimethanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.3；293 K；bis tris propane, PEG 3350, NaI, ethylene glycol, pH 8.3, vapor diffusion, temperature 293K
|
Resolution 1.30 Å R-free 0.198 |
| 4LYS Crystal Structure of BRD4(1) bound to Colchiceine Deposited 2013-07-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：FIRST BROMODOMAIN DOMAIN (UNP RESIDUES 44-168)
|
Not recorded | NA SODIUM ION × 2 2SJ N-[(7S)-10-hydroxy-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；bis tris, PEG 3350, NaCl, pH 6.5, vapor diffusion, temperature 293K
|
Resolution 1.83 Å R-free 0.267 |
| 4LYW Crystal Structure of BRD4(1) bound to inhibitor XD14 Deposited 2013-07-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：FIRST BROMODOMAIN DOMAIN (UNP RESIDUES 44-168)
|
Not recorded | 21Q 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；NaFormate, pH 7.5, vapor diffusion, temperature 293K
|
Resolution 1.95 Å R-free 0.235 |
| 4LZR Crystal Structure of BRD4(1) bound to Colchicine Deposited 2013-08-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：FIRST BROMODOMAIN DOMAIN (UNP RESIDUES 44-168)
|
Not recorded | LOC N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.2；293 K；1.4 M Na-K-phosphate, pH 8.2, VAPOR DIFFUSION, temperature 293K
|
Resolution 1.85 Å R-free 0.243 |
| 4LZS Crystal Structure of BRD4(1) bound to inhibitor XD46 Deposited 2013-08-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：FIRST BROMODOMAIN DOMAIN (UNP RESIDUES 44-168)
|
Not recorded | L46 4-acetyl-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；NaCitrate, PEG 3,350, pH 7.5, vapor diffusion, temperature 293K
|
Resolution 2.20 Å R-free 0.242 |
| 4MEN Crystal Structure of the first bromodomain of human BRD4 in complex with a 5-methyl-triazolopyrimidine ligand Deposited 2013-08-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：unp residues 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 25K N,5-dimethyl-N-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；0.20M Na(malonate), 0.1M BTProp, 20.0% PEG 3350
10.0% EtGly, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.81 Å R-free 0.219 |
| 4MEO Crystal Structure of the first bromodomain of human BRD4 in complex with a 2-methyl-quinoline ligand Deposited 2013-08-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：unp residues 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 25V N-[3-(2-methyl-1-oxidoquinolin-4-yl)phenyl]acetamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.20M LiCl, 0.1M TRIS, 20.0% PEG 6K, 10.0% EtGly, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.72 Å R-free 0.213 |
| 4MEP Crystal Structure of the first bromodomain of human BRD4 in complex with a 3-chloro-pyridone ligand Deposited 2013-08-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：unp residues 44-168
|
Not recorded | 24Y 3-chloro-5-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；0.20M NaBr, 0.1M BTProp, 20.0% PEG 3350, 10.0% EtGly, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.85 Å R-free 0.235 |
| 4MEQ Crystal Structure of the first bromodomain of human BRD4 in complex with a 5-methyl-triazolopyrimidine ligand Deposited 2013-08-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：unp residues 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 25O 5-methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.20M Na2SO4, 20.0% PEG 3350, 10.0% EtGly, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.77 Å R-free 0.223 |
| 4MR3 Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolinone ligand (RVX-OH) Deposited 2013-09-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：unp residues 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 1K0 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；0.2M NaBr, 0.1M BTProp, 20.0% PEG3350, 10% EtGly, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.68 Å R-free 0.185 |
| 4MR4 Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolinone ligand (RVX-208) Deposited 2013-09-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：unp residues 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 1K0 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.2M Na2SO4, 20% PEG3350
10% EtGly, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.66 Å R-free 0.194 |
| 4NQM Crystal Structure of the first bromodomain of human BRD4 in complex with a triazolo-phthalazine ligand Deposited 2013-11-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | Y1Z 2-chloro-N-[5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-2-(morpholin-4-yl)phenyl]benzenesulfonamide × 1 SIN SUCCINIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1M SPG pH 8.0, 60.0% MPD, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.58 Å R-free 0.203 |
| 4NR8 Crystal structure of the first bromodomain of human BRD4 in complex with an isoxazolyl-benzimidazole ligand Deposited 2013-11-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | K POTASSIUM ION × 1 2LL 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；0.2M NaI, 0.1M BTProp pH 8.5, 20.0% PEG 3350, 10% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.64 Å R-free 0.246 |
| 4NUC Crystal structure of the first bromodomain of human BRD4 in complex with MS435 inhibitor Deposited 2013-12-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：Bromo 1 domain, residues 44-168
|
Not recorded | 435 4-[(E)-(4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；30% PEG 4000, 0.1 M Tris HCl pH 8.5, 0.2 M Magnesium Chloride, VAPOR DIFFUSION, SITTING DROP, temperature 294K
|
Resolution 1.40 Å R-free 0.186 |
| 4NUD Crystal structure of the first bromodomain of human BRD4 in complex with MS436 inhibitor Deposited 2013-12-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：Bromo 1 domain, residues 44-168
|
Not recorded | NUD 4-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；30% PEG 4000, 0.1 M Tris HCl pH 8.5, 0.2 M Magnesium Chloride, VAPOR DIFFUSION, SITTING DROP, temperature 294K
|
Resolution 1.20 Å R-free 0.171 |
| 4NUE Crystal structure of the first bromodomain of human BRD4 in complex with MS267 inhibitor Deposited 2013-12-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：Bromo 1 domain, residues 44-168
|
Not recorded | NUE 4-[(E)-(2-amino-4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；294 K；14% PEG 4,000, 0.2MgCl2, 0.1M Tris pH 8.5, 15% ethylene Glycol, VAPOR DIFFUSION, SITTING DROP, temperature 294K
|
Resolution 1.30 Å R-free 0.188 |
| 4O70 Crystal structure of the first bromodomain of human BRD4 in complex with DINACICLIB Deposited 2013-12-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 1QK 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium × 2 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM DINACICLIB, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.55 Å R-free 0.234 |
| 4O70 Crystal structure of the first bromodomain of human BRD4 in complex with DINACICLIB Deposited 2013-12-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 1QK 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM DINACICLIB, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.55 Å R-free 0.234 |
| 4O71 Crystal structure of the first bromodomain of human BRD4 in complex with FLAVOPIRIDOL Deposited 2013-12-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | CPB 2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL-PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM FLAVOPIRIDOL, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.36 Å R-free 0.162 |
| 4O71 Crystal structure of the first bromodomain of human BRD4 in complex with FLAVOPIRIDOL Deposited 2013-12-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | CPB 2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL-PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM FLAVOPIRIDOL, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.36 Å R-free 0.162 |
| 4O72 Crystal structure of the first bromodomain of human BRD4 in complex with NU7441 Deposited 2013-12-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 2R4 8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chromen-4-one × 1 PEG DI(HYDROXYETHYL)ETHER × 1 EDO 1,2-ETHANEDIOL × 5 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM NU7441, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.40 Å R-free 0.156 |
| 4O74 Crystal structure of the first bromodomain of human BRD4 in complex with BI 2536 Deposited 2013-12-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | R78 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM BI2536, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.45 Å R-free 0.178 |
| 4O74 Crystal structure of the first bromodomain of human BRD4 in complex with BI 2536 Deposited 2013-12-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | R78 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide × 1 EDO 1,2-ETHANEDIOL × 1 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM BI2536, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.45 Å R-free 0.178 |
| 4O75 Crystal structure of the first bromodomain of human BRD4 in complex with FOSTAMATINIB Deposited 2013-12-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 2RC [6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM FOSTAMATINIB, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.55 Å R-free 0.199 |
| 4O76 Crystal structure of the first bromodomain of human BRD4 in complex with TG101209 Deposited 2013-12-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM TG101209, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.70 Å R-free 0.171 |
| 4O76 Crystal structure of the first bromodomain of human BRD4 in complex with TG101209 Deposited 2013-12-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM TG101209, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.70 Å R-free 0.171 |
| 4O76 Crystal structure of the first bromodomain of human BRD4 in complex with TG101209 Deposited 2013-12-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM TG101209, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.70 Å R-free 0.171 |
| 4O76 Crystal structure of the first bromodomain of human BRD4 in complex with TG101209 Deposited 2013-12-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM TG101209, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.70 Å R-free 0.171 |
| 4O77 Crystal structure of the first bromodomain of human BRD4 in complex with SB 202190 Deposited 2013-12-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 2RE 4-[4-(4-fluorophenyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl]phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM SB 202190, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 2.00 Å R-free 0.207 |
| 4O77 Crystal structure of the first bromodomain of human BRD4 in complex with SB 202190 Deposited 2013-12-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 2RE 4-[4-(4-fluorophenyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl]phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM SB 202190, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 2.00 Å R-free 0.207 |
| 4O78 Crystal structure of the first bromodomain of human BRD4 in complex with GW612286X Deposited 2013-12-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | SAV N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine × 1 EDO 1,2-ETHANEDIOL × 5 PGE TRIETHYLENE GLYCOL × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM GW612286X, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.34 Å R-free 0.144 |
| 4O7A Crystal structure of the first bromodomain of human BRD4 in complex with SB-409514 Deposited 2013-12-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 2RF 3-[(3-chloro-4-hydroxyphenyl)amino]-4-(3-chlorophenyl)-1H-pyrrole-2,5-dione × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM SB-409514, HANGING DROP, VAPOR-DIFFUSION, TEMPERATURE 291K
|
Resolution 1.34 Å R-free 0.174 |
| 4O7B Crystal structure of the first bromodomain of human BRD4 in complex with SB-284847-BT Deposited 2013-12-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 2RJ 2-(2,3-dimethylphenoxy)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidine × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM SB-284847-BT, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.50 Å R-free 0.180 |
| 4O7C Crystal structure of the first bromodomain of human BRD4 in complex with SB-614067-R Deposited 2013-12-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 2RK 4-[(5Z)-5-(1-nitroso-2,3-dihydro-5H-inden-5-ylidene)-2-(piperidin-4-yl)-3,5-dihydro-4H-imidazol-4-ylidene]-1,4-dihydropyridine × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM SB-614067-R, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.55 Å R-free 0.190 |
| 4O7E Crystal structure of the first bromodomain of human BRD4 in complex with SB-610251-B Deposited 2013-12-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 2RN 3-[2-phenyl-4-(pyridin-4-yl)-1H-imidazol-5-yl]phenol × 2 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM SB-610251-B, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.85 Å R-free 0.210 |
| 4O7E Crystal structure of the first bromodomain of human BRD4 in complex with SB-610251-B Deposited 2013-12-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 2RN 3-[2-phenyl-4-(pyridin-4-yl)-1H-imidazol-5-yl]phenol × 2 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM SB-610251-B, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.85 Å R-free 0.210 |
| 4O7F Crystal structure of the first bromodomain of human BRD4 in complex with SB-251527 Deposited 2013-12-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 2RQ 4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-2-(2-methoxyphenoxy)pyrimidine × 1 EDO 1,2-ETHANEDIOL × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3350, 10% DMSO, 2 MM SB-251527, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.80 Å R-free 0.194 |
| 4O7F Crystal structure of the first bromodomain of human BRD4 in complex with SB-251527 Deposited 2013-12-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 2RQ 4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-2-(2-methoxyphenoxy)pyrimidine × 1 EDO 1,2-ETHANEDIOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3350, 10% DMSO, 2 MM SB-251527, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.80 Å R-free 0.194 |
| 4OGI Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor BI-2536 Deposited 2014-01-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：bromodomain 1 (UNP residues 44-168)
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 R78 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；0.2 M potassium citrate, 0.1 M Bis-Tris propane, pH 8.5, 20.0% PEG3350, 10% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.73 Å R-free 0.214 |
| 4OGI Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor BI-2536 Deposited 2014-01-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：bromodomain 1 (UNP residues 44-168)
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 R78 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；0.2 M potassium citrate, 0.1 M Bis-Tris propane, pH 8.5, 20.0% PEG3350, 10% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.73 Å R-free 0.214 |
| 4OGJ Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor TG-101348 Deposited 2014-01-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：bromodomain 1 (UNP residues 44-168)
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 2TA N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.20 M sodium potassium tartrate, 0.1 M Bis-Tris propane, pH 7.5, 20.0% PEG3350, 10% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.65 Å R-free 0.182 |
| 4OGJ Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor TG-101348 Deposited 2014-01-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：bromodomain 1 (UNP residues 44-168)
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 2TA N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.20 M sodium potassium tartrate, 0.1 M Bis-Tris propane, pH 7.5, 20.0% PEG3350, 10% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.65 Å R-free 0.182 |
| 4PCE Crystal Structure of the first bromodomain of human BRD4 in complex with compound B13 Deposited 2014-04-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 2N0 1-benzyl-2-ethyl-1,5,6,7-tetrahydro-4H-indol-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.2M Sodium Nitrate, 20% PEG 3350, 10% ethylene glycol
|
Resolution 1.29 Å R-free 0.164 |
| 4PCI Crystal Structure of the first bromodomain of BRD4 in complex with B16 Deposited 2014-04-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 2NJ (4S)-1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.20M Sodium Nitrate, 20% PEG 3350, 10% ethylene glycol
|
Resolution 1.25 Å R-free 0.169 |
| 4PS5 Crystal structure of the first bromodomain of human BRD4 in complex with TG101348 Deposited 2014-03-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP RESIDUES 44-168
|
Not recorded | 2TA N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM TG101348, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.40 Å R-free 0.180 |
| 4PS5 Crystal structure of the first bromodomain of human BRD4 in complex with TG101348 Deposited 2014-03-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：UNP RESIDUES 44-168
|
Not recorded | 2TA N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide × 1 EDO 1,2-ETHANEDIOL × 2 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM TG101348, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.40 Å R-free 0.180 |
| 4QB3 Crystal structure of the first bromodomain of human BRD4 in complex with Olinone Deposited 2014-05-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Mutation：no | 30M N-[4-(1-oxo-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)butyl]acetamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；293 K；25% tert-Butanol, 0.1 M Tris pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 0.94 Å R-free 0.155 |
| 4QR3 Brd4 Bromodomain 1 complex with its novel inhibitors Deposited 2014-06-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
Fragment：UNP residues 44-166
|
Not recorded | BNJ N-cyclopentyl-3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.6M Naformate, 10% glycerol, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.37 Å R-free 0.204 |
| 4QR4 Brd4 Bromodomain 1 complex with its novel inhibitors Deposited 2014-06-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
Fragment：UNP residues 44-166
|
Not recorded | BNK 2-chloro-N-cyclopentyl-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.6M Naformate, 10% glycerol, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.28 Å R-free 0.177 |
| 4QR5 Brd4 Bromodomain 1 complex with its novel inhibitors Deposited 2014-06-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
Fragment：UNP residues 44-166
|
Not recorded | BNM N-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.6M Naformate, 10% glycerol, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.41 Å R-free 0.194 |
| 4QZS Crystal structure of the first bromodomain of human 3-fluoro tyrosine-labeled brd4 in complex with jq1 Deposited 2014-07-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：Bromo 1 domain residues 44-168
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | JQ1 (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium × 1 EDO 1,2-ETHANEDIOL × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM HEPES PH7.5, 0.1M AMMONIUM ACETATE 12.5% PEG 3,350, 10% DMSO, 1 MM JQ1, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.45 Å R-free 0.185 |
| 4UIX N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 7-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-4H,5H-thieno-3,2-c-pyridine-2- carboxamide Deposited 2015-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 44-168
|
Not recorded | CA CALCIUM ION × 1 EDO 1,2-ETHANEDIOL × 1 TVU N-[1,1-bis(oxidanylidene)thian-4-yl]-7-(3,4-dimethoxyphenyl)-5-methyl-4-oxidanylidene-thieno[3,2-c]pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
293 K；0.2M CACL2, 0.1M HEPES, PEG 6K 20C
|
Resolution 1.58 Å R-free 0.238 |
| 4UIX N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 7-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-4H,5H-thieno-3,2-c-pyridine-2- carboxamide Deposited 2015-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 44-168
|
Not recorded | CA CALCIUM ION × 1 EDO 1,2-ETHANEDIOL × 1 TVU N-[1,1-bis(oxidanylidene)thian-4-yl]-7-(3,4-dimethoxyphenyl)-5-methyl-4-oxidanylidene-thieno[3,2-c]pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
293 K；0.2M CACL2, 0.1M HEPES, PEG 6K 20C
|
Resolution 1.58 Å R-free 0.238 |
| 4UIX N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 7-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-4H,5H-thieno-3,2-c-pyridine-2- carboxamide Deposited 2015-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 TVU N-[1,1-bis(oxidanylidene)thian-4-yl]-7-(3,4-dimethoxyphenyl)-5-methyl-4-oxidanylidene-thieno[3,2-c]pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
293 K；0.2M CACL2, 0.1M HEPES, PEG 6K 20C
|
Resolution 1.58 Å R-free 0.238 |
| 4UIY N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH N-(1,1-dioxo-1-thian-4-yl)- 5-methyl-4-oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c- pyridine-2-carboximidamide Deposited 2015-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 5V2 N-[1,1-bis(oxidanylidene)thian-4-yl]-5-methyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；20% PEG3350, 0.2M KSCN, 0.1M BTP PH 7.5
|
Resolution 1.30 Å R-free 0.185 |
| 4UIZ N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 7-(3,4-dimethoxyphenyl)-2-(4-methanesulfonylpiperazine-1-carbonyl)-5-methyl-4H,5H-thieno-3,2-c- pyridin-4-one Deposited 2015-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 N1D 7-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-yl)carbonyl-thieno[3,2-c]pyridin-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；0.1M BTP PH 6.5, 20% PEG3350, 0.2M NAFORMATE
|
Resolution 1.19 Å R-free 0.175 |
| 4UYD N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-dimethyl-2-oxo-2,3- dihydro-1H-1,3-benzodiazole-5-carboxamide Deposited 2014-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–183（140 aa）
Fragment：N-TERMINAL BROMODOMAIN, UNP RESIDUES 44-183
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 EDO 1,2-ETHANEDIOL × 1 V1T 1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
20% PEG3350, 0.2M NAAC
|
Resolution 1.37 Å R-free 0.188 |
| 4WHW Direct photocapture of bromodomains using tropolone chemical probes Deposited 2014-09-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 3OT 2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；Screen using Hampton Research HT and Index kits
|
Resolution 1.34 Å R-free 0.201 |
| 4WIV Crystal Structure of the first bromodomain of human BRD4 in complex with a novel inhibitor UMB32 (N-TERT-BUTYL-2-[4-(3,5-DIMETHYL-1,2-OXAZOL-4-YL) PHENYL]IMIDAZO[1,2-A]PYRAZIN-3-AMINE) Deposited 2014-09-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：unp residues 44-168
|
Not recorded | 3P2 N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine × 1 EDO 1,2-ETHANEDIOL × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；295 K；Crystals of inhibitor-free BRD4-BD1 were first obtained in a drop with equal volumes of BD1 at 12 mg/ml and a precipitant solution containing 100mM sodium nitrate, 5% ethylene glycol, and 18% (w/v) PEG3350, as precipitant. Rod-like crystals were typically grown in 10 days reaching a maximal size of 0.05x0.05x0.4 mm3. Then, native crystals were transferred and soaked in 1 mM UMB32 in the same crystallization buffer for 7 days.
|
Resolution 1.56 Å R-free 0.201 |
| 4X2I Discovery of benzotriazolo diazepines as orally-active inhibitors of BET bromodomains: Crystal structure of BRD4 with CPI-13 Deposited 2014-11-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–166（125 aa）
Fragment：Bromo 1 domain (UNP residues 42-166)
|
Not recorded | FMT FORMIC ACID × 1 3X0 (4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；BRD4-BD1 protein at 1mM, 2.682 M Formate, 10% Glycerol, 0.1 M Tris-HCL pH 8.5
|
Resolution 1.20 Å R-free 0.187 |
| 4XY9 Crystal Structure of the first bromodomain of human BRD4 in complex with a 2-amine-9H-purine ligand Deposited 2015-02-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
Fragment：UNP residues 42-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 43U 6-(5-bromo-2-methoxyphenyl)-9H-purin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.20M NaNO3, 20.0% PEG 3350, 10.0% EtGly
|
Resolution 1.83 Å R-free 0.206 |
| 4XYA Crystal Structure of the first bromodomain of human BRD4 in complex with a 2-amine-9H-purine ligand Deposited 2015-02-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
Fragment：UNP residues 42-168
|
Not recorded | 43S 6-(5-bromo-1-benzofuran-7-yl)-9H-purin-2-amine × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；20% PEG3350, 10% ethylene glycol, 0.1M bis-tris-propane pH 8.5, 0.2M sodium sulfate
|
Resolution 2.05 Å R-free 0.207 |
| 4YH3 Crystal structure of human BRD4(1) in complex with 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19a) Deposited 2015-02-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–170（127 aa）
Fragment：Bromodomain 1 (UNP residues 44-170)
|
Not recorded | Y80 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；10% PEG3350, 0.1 M HEPES, pH 7.5, 0.2 M L-proline, soaked in 20 mM ligand for 3 hours at room temperature
|
Resolution 1.60 Å R-free 0.199 |
| 4YH4 Crystal structure of human BRD4(1) in complex with 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one (compound 19d) Deposited 2015-02-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–170（127 aa）
Fragment：Bromodomain 1 (UNP residues 44-170)
|
Not recorded | Y81 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one × 1 GOL GLYCEROL × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；0.2 M potassium thiocyanate, 20% w/v PEG3350, 0.6 mM ligand
|
Resolution 1.33 Å R-free 0.147 |
| 4Z1Q Crystal structure of the first bromodomain of human BRD4 bound to benzotriazolo-diazepine scaffold Deposited 2015-03-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–167（126 aa）
|
Not recorded | 558 5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M sodium chloride, 0.1 M Bis-Tris pH 6.5, and 25% polyethylene glycol (PEG) 3350
|
Resolution 1.40 Å R-free 0.242 |
| 4Z1Q Crystal structure of the first bromodomain of human BRD4 bound to benzotriazolo-diazepine scaffold Deposited 2015-03-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
42–167（126 aa）
|
Not recorded | 558 5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M sodium chloride, 0.1 M Bis-Tris pH 6.5, and 25% polyethylene glycol (PEG) 3350
|
Resolution 1.40 Å R-free 0.242 |
| 4Z1S Crystal structure of the first bromodomain of human BRD4 with benzotriazolo-diazepine scaffold Deposited 2015-03-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–166（125 aa）
Fragment：UNP Residues 42-166
|
Not recorded | 559 5-[(4S)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M potassium sodium tartrate and 20% PEG 3350
|
Resolution 1.06 Å R-free 0.220 |
| 4Z1S Crystal structure of the first bromodomain of human BRD4 with benzotriazolo-diazepine scaffold Deposited 2015-03-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
42–166（125 aa）
Fragment：UNP Residues 42-166
|
Not recorded | 559 5-[(4S)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M potassium sodium tartrate and 20% PEG 3350
|
Resolution 1.06 Å R-free 0.220 |
| 4Z93 BRD4 bromodomain 2 in complex with gamma-carboline-containing compound, number 18. Deposited 2015-04-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
349–460（112 aa）
Fragment：bromodomain 2 (UNP residues 349-460)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 4LD 1-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；Peg 400, Imidizole, ATP
|
Resolution 1.27 Å R-free 0.184 |
| 4ZC9 Crystal Structure of the BRD4a/DB-2-190 complex Deposited 2015-04-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：first Bromo domain (unp residues 42-167)
|
Not recorded | 4MW 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}butyl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；15% PEG3350, 0.1 M Succinate
|
Resolution 0.99 Å R-free 0.146 |
| 4ZW1 Crystal structure of hBRD4 in complex with BL-BI06 reveals a novel synthesized inhibitor that induces Beclin1-independent/ATG5-dependent autophagic cell death in breast cancer Deposited 2015-05-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 4V1 2-(4-hydroxy-3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.2M ammonium phosphate dibasic, 20% PEG 3350
|
Resolution 1.75 Å R-free 0.249 |
| 5A5S NN-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-5-methoxypyridin-3-yl-3- methyl-8-piperidin-4-ylamino-1,2-dihydro-1,7-naphthyridin-2-one Deposited 2015-06-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, UNP RESIDUES 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 NP8 5-(5-methoxypyridin-3-yl)-3-methyl-8-[(piperidin-4-yl)amino]-1,2-dihydro-1,7-naphthyridin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
0.2NAF, 20% PEG3350
|
Resolution 1.36 Å R-free 0.218 |
| 5A85 N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 8-(3R,4R)-3-(cyclohexylmethoxy)piperidin-4-ylamino-3-methyl-1,2-dihydro-1,7- naphthyridin-2-one Deposited 2015-07-11 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 78J (3R,4R)-3-(cyclohexylmethoxy)piperidin-4-yl]amino}-3-methyl-1,2-dihydro-1,7-naphthyridin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
0.1M HEPES PH 7.0, 20% PEG 6000, 0.2M LICL
|
Resolution 1.72 Å R-free 0.236 |
| 5ACY N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1-(2R,4S)-2-methyl-4-(phenylamino)-6-4-(piperidin-1-ylmethyl)phenyl-1,2,3,4- tetrahydroquinolin-1-yl-ethan-1-one Deposited 2015-08-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 9S3 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
0.1M MIB PH 4.0 25% PEG1500
|
Resolution 2.01 Å R-free 0.271 |
| 5ACY N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1-(2R,4S)-2-methyl-4-(phenylamino)-6-4-(piperidin-1-ylmethyl)phenyl-1,2,3,4- tetrahydroquinolin-1-yl-ethan-1-one Deposited 2015-08-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 44-168
|
Not recorded | 9S3 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
0.1M MIB PH 4.0 25% PEG1500
|
Resolution 2.01 Å R-free 0.271 |
| 5AD2 Bivalent binding to BET bromodomains Deposited 2015-08-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：BROMODOMAIN 1, RESIDUES 44-168
|
Not recorded | ETU (3R)-4-(2-{4-[1-(3-chloro[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidinyl]phenoxy}ethyl)-1,3-dimethyl-2-piperazinone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
NACL 0.2M, PEG 3350 5.9%W/V, EG 10%V/V, HEPES 0.1M PH 7.4
|
Resolution 2.01 Å R-free 0.236 |
| 5AD2 Bivalent binding to BET bromodomains Deposited 2015-08-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：BROMODOMAIN 1, RESIDUES 44-168
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
NACL 0.2M, PEG 3350 5.9%W/V, EG 10%V/V, HEPES 0.1M PH 7.4
|
Resolution 2.01 Å R-free 0.236 |
| 5AD3 Bivalent binding to BET bromodomains Deposited 2015-08-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：BROMODOMAIN 1, RESIDUES 44-168
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
PEG 4K 20%W/V, (NH4)2HPO4 0.2M
|
Resolution 1.49 Å R-free 0.308 |
| 5AD3 Bivalent binding to BET bromodomains Deposited 2015-08-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：BROMODOMAIN 1, RESIDUES 44-168
|
Not recorded | K6K 3-methoxy-N-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
PEG 4K 20%W/V, (NH4)2HPO4 0.2M
|
Resolution 1.49 Å R-free 0.308 |
| 5BT4 Crystal structure of BRD4 first bromodomain in complex with SGC-CBP30 chemical probe Deposited 2015-06-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 2LO 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.1 M succinic acid, 20% PEG 3350
|
Resolution 1.50 Å R-free 0.214 |
| 5BT4 Crystal structure of BRD4 first bromodomain in complex with SGC-CBP30 chemical probe Deposited 2015-06-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 2LO 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.1 M succinic acid, 20% PEG 3350
|
Resolution 1.50 Å R-free 0.214 |
| 5BT4 Crystal structure of BRD4 first bromodomain in complex with SGC-CBP30 chemical probe Deposited 2015-06-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 2LO 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.1 M succinic acid, 20% PEG 3350
|
Resolution 1.50 Å R-free 0.214 |
| 5CFW Selective pharmacological inhibition of the CREB binding protein bromodomain regulates inflammatory cytokines in macrophages and RGS4 in neurons Deposited 2015-07-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 53W 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；PEG 3350
|
Resolution 1.15 Å R-free 0.209 |
| 5COI Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand Deposited 2015-07-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, UNP RESIDUES 44-168
|
Not recorded | 55K 1-({[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}methyl)cyclopentanecarboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly, pH 7.5
|
Resolution 1.62 Å R-free 0.200 |
| 5CP5 Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand Deposited 2015-07-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, UNP RESIDUES 44-168
|
Not recorded | EB0 1-ethyl-N-(4-fluorophenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide × 1 EDO 1,2-ETHANEDIOL × 1 NO3 NITRATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；20% PEG3350, 0.2M (NH4)2SO4, 0.1M HEPES, 10% EtGhly, pH7.5
|
Resolution 1.79 Å R-free 0.242 |
| 5CPE Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand Deposited 2015-07-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, UNP RESIDUES 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 EB2 N-cycloheptyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.2；277 K；20% PEG3350, 0.2M NaNO3, 0.1M HEPES,10% EtGhly, pH7.2
|
Resolution 1.62 Å R-free 0.187 |
| 5CQT Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand Deposited 2015-07-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 44-168
|
Not recorded | EB3 N-cyclohexyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly, pH 7.5
|
Resolution 1.60 Å R-free 0.191 |
| 5CRM Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand Deposited 2015-07-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, UNP RESIDUES 44-165
|
Not recorded | NO3 NITRATE ION × 2 EB5 N,1-diethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide × 1 GOL GLYCEROL × 1 EDO 1,2-ETHANEDIOL × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly,
PH 6.5
|
Resolution 1.99 Å R-free 0.201 |
| 5CRZ Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand Deposited 2015-07-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, UNP RESIDUES 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 NO3 NITRATE ION × 1 EB7 2-chloro-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-4-fluorobenzenesulfonamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly, pH 8.0
|
Resolution 2.12 Å R-free 0.257 |
| 5CS8 Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand Deposited 2015-07-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, UNP residues 44-168
|
Not recorded | EB8 methyl 2-[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfamoyl]benzoate × 1 NO3 NITRATE ION × 2 EDO 1,2-ETHANEDIOL × 3 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.3；277 K；20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly, pH 8.3
|
Resolution 1.62 Å R-free 0.215 |
| 5CTL Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand Deposited 2015-07-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, UNP residues 44-168
|
Not recorded | EB9 N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly,pH 7.0
|
Resolution 2.51 Å R-free 0.227 |
| 5CY9 Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand Deposited 2015-07-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, UNP RESIDUES 44-168
|
Not recorded | GOL GLYCEROL × 1 E0A N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)butane-1-sulfonamide × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；277 K；20% PEG3350, 0.2M NaCl, 0.1M HEPES, 10% EtGhly,pH 7.8
|
Resolution 1.55 Å R-free 0.198 |
| 5D0C Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand Deposited 2015-08-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, UNP RESIDUES 44-168
|
Not recorded | NO3 NITRATE ION × 3 EDO 1,2-ETHANEDIOL × 2 E0B N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly,pH 7.5
|
Resolution 1.49 Å R-free 0.183 |
| 5D24 First bromodomain of BRD4 bound to inhibitor XD26 Deposited 2015-08-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
43–168（126 aa）
Fragment：UNP residues 43-168
|
Mutation：T43M | L26 4-acetyl-N-[3-(2-amino-2-oxoethoxy)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；ammonium acetate, (+/-)-2-Methyl-2,4-methylpentanediol, Bis-tris
|
Resolution 1.65 Å R-free 0.202 |
| 5D25 First bromodomain of BRD4 bound to inhibitor XD27 Deposited 2015-08-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
43–168（126 aa）
Fragment：UNP residues 43-168
|
Mutation：T43M | 56M 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide × 1 GOL GLYCEROL × 1 BU3 (R,R)-2,3-BUTANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350, Hepes
|
Resolution 1.70 Å R-free 0.196 |
| 5D26 First bromodomain of BRD4 bound to inhibitor XD28 Deposited 2015-08-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Mutation：T43M | L28 N~2~-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2,4-dicarboxamide × 1 EDO 1,2-ETHANEDIOL × 1 BU3 (R,R)-2,3-BUTANEDIOL × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350, Hepes, magnesium chloride
|
Resolution 1.82 Å R-free 0.187 |
| 5D3H First bromodomain of BRD4 bound to inhibitor XD29 Deposited 2015-08-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：First bromodomain, UNP residues 44-168
|
Not recorded | 57G N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-4-(hydroxyacetyl)-5-methyl-1H-pyrrole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350, Bis-tris
|
Resolution 1.70 Å R-free 0.196 |
| 5D3J First bromodomain of BRD4 bound to inhibitor XD33 Deposited 2015-08-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
43–168（126 aa）
Fragment：UNP residues 43-168
|
Mutation：T43M | L33 4-acetyl-N-[3-(diethylsulfamoyl)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350, Hepes, magnesium chloride
|
Resolution 1.70 Å R-free 0.206 |
| 5D3L First bromodomain of BRD4 bound to inhibitor XD35 Deposited 2015-08-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
Fragment：First bromodomain, UNP residues 42-168
|
Mutation：T43M | 57F 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxy-4-methylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350, Bis-tris, ammonium acetate
|
Resolution 1.50 Å R-free 0.201 |
| 5D3N First bromodomain of BRD4 bound to inhibitor XD40 Deposited 2015-08-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
43–168（126 aa）
Fragment：First bromodomain, UNP residues 44-168
|
Not recorded | L40 4-acetyl-3-ethyl-5-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Tacsimate
|
Resolution 2.15 Å R-free 0.235 |
| 5D3P First bromodomain of BRD4 bound to inhibitor XD41 Deposited 2015-08-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
Fragment：First bromodomain, UNP residues 42-168
|
Mutation：T43M | 57E 1-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)carbonyl]-N-methyl-1H-indole-6-sulfonamide × 1 NI NICKEL (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350, Bis-Tris, lithium sulfate
|
Resolution 1.95 Å R-free 0.197 |
| 5D3R First bromodomain of BRD4 bound to inhibitor XD42 Deposited 2015-08-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
Fragment：First bromodomain, UNP residues 42-168
|
Mutation：T43M | 57C 4-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350, Bis-tris, sodium chloride
|
Resolution 2.20 Å R-free 0.243 |
| 5D3S First bromodomain of BRD4 bound to inhibitor XD44 Deposited 2015-08-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：First bromodomain, UNP residues 44-168
|
Mutation：T43M | 579 4-acetyl-3-ethyl-N-[4-fluoro-3-(morpholin-4-ylsulfonyl)phenyl]-5-methyl-1H-pyrrole-2-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 1 BU3 (R,R)-2,3-BUTANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350, Bis-Tris
|
Resolution 1.75 Å R-free 0.195 |
| 5D3T First bromodomain of BRD4 bound to inhibitor XD47 Deposited 2015-08-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
Fragment：First bromodomain, UNP residues 42-168
|
Mutation：T43M | 56Y 4-acetyl-N-(3-carbamoylbenzyl)-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide × 1 NA SODIUM ION × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350, succinic acid
|
Resolution 1.93 Å R-free 0.201 |
| 5DLX FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperidine-4-carboxamide Deposited 2015-09-07 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 42-168
|
Not recorded | 5D2 N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；292 K；Ratio 1:1 (protein:precipitant). 12 mg/mL Brd4_BD1 protein. Protein buffer 10 mM HEPES (pH 7.5) 150 mM NaCl. Precipitant agent 22 % (w/v) PEG 3350, 10% (w/v) ethylene glycol 30 % (w/v), 0.3 M NaFormate. 1.0 mM inhibitor (in DMSO) final concentration. Cryoprotection with 10 % (w/v) glycerol
|
Resolution 1.90 Å R-free 0.207 |
| 5DLZ FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]-N-({1-[(3-methylphe methyl]piperidin-4-yl}methyl)butanamide Deposited 2015-09-07 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 42-168
|
Not recorded | 5D1 N-{[1-(3-methylbenzyl)piperidin-4-yl]methyl}-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]butanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；292 K；Ratio 1:1 (protein:precipitant) 12 mg/mL Brd4_BD1 protein. Protein buffer 10 mM HEPES (pH 7.5) 150 mM NaCl.Precipitant agent 22 % (w/v) PEG 3350, 10% (w/v) ethylene glycol 30 % (w/v), 0.3 M NaNO3. 5.0 mM inhibitor (in DMSO) final concentration. Cryoprotection with 10% (w/v) glycerol.
|
Resolution 1.70 Å R-free 0.334 |
| 5DW2 X-ray crystal structure of human BRD4(BD1) in complex with RVX297 to 1.12 A resolution Deposited 2015-09-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–170（127 aa）
Fragment：UNP residues 44-170
|
Not recorded | 5GD 2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.6；298 K；30% PEG2000 MME, 0.1 M potassium thiocyanate
|
Resolution 1.12 Å R-free 0.151 |
| 5DX4 Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand Deposited 2015-09-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, UNP RESIDUES 44-168
|
Not recorded | E0C 5-bromo-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-methoxybenzenesulfonamide × 1 EDO 1,2-ETHANEDIOL × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly,pH 7.0
|
Resolution 2.30 Å R-free 0.239 |
| 5E0R Crystal Structure of the first bromodomain of BRD4 in complex with AYC Deposited 2015-09-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | 5J5 2-[(chloroacetyl)amino]-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid × 5 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.20M Sodium Nitrate, 20% PEG 3350, 10% ethylene glycol
|
Resolution 1.35 Å R-free 0.198 |
| 5EI4 First domain of human bromodomain BRD4 in complex with inhibitor 8-(5-Amino-1H-[1,2,4]triazol-3-ylsulfanylmethyl)-3-(4-chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione Deposited 2015-10-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 5NV 8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；292 K；Ratio 1:1 (protein:precipitant). 12 mg/mL BRD4_BD1 protein. 2.5 mM inhibitor (in DMSO) final concentration. Protein buffer: 0.01M HEPES (pH 7.5), 0.15M NaCl. Precipitant agent : 0.3M Na Formate, 0.1M NaCl, 22% PEG3350, 10% ethylene glycol. Cryoprotectant : 10% ethylene glycol.
|
Resolution 1.05 Å R-free 0.192 |
| 5EIS FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 3-(4-Chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione Deposited 2015-10-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 44-168
|
Mutation：NO | 5OU 3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；292 K；ratio 1:1 (protein:precipitant). 16 mg/mL Brd4_BD1 protein.
2.5 mM inhibitor (in DMSO) final concentration.
Protein buffer: 0.1M HEPES (pH 7.5) 0.15 mM NaCl.
Precipitant agent: 19% (w/v) PEG 3350, 0.25M ammonium sulfate,
0.1M Tris pH 8.5. Cryoprotectant: 10% (w/v) ethylene glycol
|
Resolution 1.60 Å R-free 0.219 |
| 5F5Z Crystal structure of the first bromodomain of human BRD4 in complex with MA2-014 Deposited 2015-12-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP RESIDUES 44-168
|
Not recorded | 5VY 2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM, SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM MA2-014
|
Resolution 1.76 Å R-free 0.204 |
| 5F60 Crystal structure of the first bromodomain of human BRD4 in complex with SG3-014 Deposited 2015-12-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP RESIDUES 44-168
|
Not recorded | 5VZ ~{N}-[2-chloranyl-5-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide × 1 PEG DI(HYDROXYETHYL)ETHER × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM SG3-014
|
Resolution 1.35 Å R-free 0.171 |
| 5F61 Crystal structure of the first bromodomain of human BRD4 in complex with MA4-022-1 Deposited 2015-12-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP RESIDUES 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 5W0 ~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM MA4-022-1
|
Resolution 1.45 Å R-free 0.164 |
| 5F61 Crystal structure of the first bromodomain of human BRD4 in complex with MA4-022-1 Deposited 2015-12-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：UNP RESIDUES 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 7 5W0 ~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM MA4-022-1
|
Resolution 1.45 Å R-free 0.164 |
| 5F62 Crystal structure of the first bromodomain of human BRD4 in complex with MA4-022-2 Deposited 2015-12-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP RESIDUES 44-168
|
Not recorded | 5W1 ~{N}-[2-chloranyl-5-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide × 1 EDO 1,2-ETHANEDIOL × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM MA4-022-2
|
Resolution 1.35 Å R-free 0.183 |
| 5F63 Crystal structure of the first bromodomain of human BRD4 in complex with SG3-179 Deposited 2015-12-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP RESIDUES 44-168
|
Not recorded | 5W2 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM SG3-179
|
Resolution 1.45 Å R-free 0.159 |
| 5FBX Crystal structure of the first bromodomain of human BRD4 in complex with PNZ5 isoxazole inhibitor Deposited 2015-12-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：1st bromodomain, UNP residues 44-168
|
Not recorded | 5W4 (3~{S})-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3~{H}-isoindol-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；277.15 K；20 % PEG 3350, 0.2 M zinc acetate, 0.1 M imidazole pH 7.8
|
Resolution 1.85 Å R-free 0.267 |
| 5H21 Trimethoxy-ring inhibitor in complex with the first bromodomain of BRD4 Deposited 2016-10-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
Fragment：UNP RESIDUES 44-167
|
Not recorded | RMR 3,4,5-trimethoxy-~{N}-(2-thiophen-2-ylethyl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；10-15% glycerol, 4M sodium formate
|
Resolution 1.59 Å R-free 0.190 |
| 5HCL Crystal Structure of the first bromodomain of BRD4 in complex with DMA Deposited 2016-01-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 44-168
|
Not recorded | 5Y9 ~{N},~{N}-dimethylethanamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.20M Sodium Nitrate, 20% PEG 3350, 10% ethylene glycol
|
Resolution 1.50 Å R-free 0.175 |
| 5HLS Crystal structure of the first bromodomain of human BRD4 bound to CPI-0610 Deposited 2016-01-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | 62G CPI-0610 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；277 K；3.4-3.8 M sodium formate, 0.1 M Tris pH 7.8, and 10% glycerol
|
Resolution 2.18 Å R-free 0.277 |
| 5HM0 Crystal structure of the first bromodomain of human BRD4 bound to benzoisoxazoloazepine 3 Deposited 2016-01-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | 62V 6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；3.4-3.8 M sodium formate, 0.1 M Tris pH 7.8, and 10% glycerol.
|
Resolution 1.40 Å R-free 0.226 |
| 5HQ5 Crystal structure of fragment bound with Brd4 Deposited 2016-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 64Q 7-methyl-N-(o-tolyl)-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；3.6M Naformate, 10% glycerol
|
Resolution 1.60 Å R-free 0.187 |
| 5HQ6 Crystal structure of fragment bound with Brd4 Deposited 2016-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
Fragment：UNP residues 44-166
|
Not recorded | 64R (2R)-2,6-dimethyl-2H-1,4-benzoxazin-3(4H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；3.6M Naformate, 10% glycerol
|
Resolution 1.95 Å R-free 0.204 |
| 5HQ7 Crystal structure of fragment bound with Brd4 Deposited 2016-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
Fragment：UNP residues 44-167
|
Not recorded | 64S N-ethyl-6,7-dimethoxyquinazolin-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；3.6M Naformate, 10% glycerol
|
Resolution 1.90 Å R-free 0.211 |
| 5I80 BRD4 in complex with Cpd2 (N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide) Deposited 2016-02-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–167（126 aa）
|
Not recorded | 67B N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide × 1 EDO 1,2-ETHANEDIOL × 2 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.8；20% ethylene glycol,
0.1 M Bis-Tris pH 6.8,
20% polyethylene glycol (PEG) 3350
|
Resolution 1.45 Å R-free 0.202 |
| 5I88 BRD4 in complex with Cpd4 ((E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide) Deposited 2016-02-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–167（126 aa）
|
Not recorded | PGE TRIETHYLENE GLYCOL × 1 EDO 1,2-ETHANEDIOL × 2 DMS DIMETHYL SULFOXIDE × 1 69G 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.8；277 K；20% ethylene glycol,
0.1 M Bis-Tris pH 6.8,
20% polyethylene glycol (PEG) 3350
|
Resolution 1.40 Å R-free 0.202 |
| 5IGK Crystal structure of the first bromodomain of human BRD4 in complex with bromosporine (BSP) Deposited 2016-02-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 BMF Bromosporine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.2 M Na/K(tart), 0.1 M BTProp pH 8.5, 20% PEG3350, 10% EtGly
|
Resolution 1.70 Å R-free 0.200 |
| 5JWM Bivalent BET Bromodomain Inhibition Deposited 2016-05-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
333–460（128 aa）
Fragment：unp residues 333-460
|
Not recorded | 6ON 2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；2M ammonium sulfate, 0.1M BisTris (pH 5.5)
|
Resolution 1.71 Å R-free 0.168 |
| 5JWM Bivalent BET Bromodomain Inhibition Deposited 2016-05-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
333–460（128 aa）
Fragment：unp residues 333-460
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；2M ammonium sulfate, 0.1M BisTris (pH 5.5)
|
Resolution 1.71 Å R-free 0.168 |
| 5KDH CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH A DIHYDROPYRIDOPYRIMIDINE SCAFFOLD INHIBITOR Deposited 2016-06-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP RESIDUES 44-168
|
Not recorded | 6RX (5~{S})-1-ethyl-5-(4-methylphenyl)-8,9-dihydro-5~{H}-furo[3,4]pyrido[3,5-~{b}]pyrimidine-2,4,6-trione × 1 EDO 1,2-ETHANEDIOL × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM, SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM INHIBITOR
|
Resolution 1.50 Å R-free 0.184 |
| 5KHM The first BET bromodomain of BRD4 bound to compound 13 in a bivalent manner Deposited 2016-06-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
44–168（125 aa）
Chain B
44–168（125 aa）
|
Not recorded | XNH (3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.2M tri-Potassium Citrate, 10% PEG 10K
|
Resolution 1.48 Å R-free 0.210 |
| 5KJ0 CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH DB-1-264-2 Deposited 2016-06-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP RESIDUES 44-168
|
Not recorded | 6TB 4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide × 1 EDO 1,2-ETHANEDIOL × 7 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM, SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM DB-1-264-2
|
Resolution 1.51 Å R-free 0.170 |
| 5KU3 BRD4 bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone) Deposited 2016-07-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–167（126 aa）
Fragment：bromodomain (UNP residues 42-167)
|
Not recorded | EDO 1,2-ETHANEDIOL × 6 DMS DIMETHYL SULFOXIDE × 2 GOL GLYCEROL × 1 PEG DI(HYDROXYETHYL)ETHER × 1 6XH 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；287 K；0.1 M Bis-Tris pH 6.8, 18% PEG 3350, 20% ethylene glycol
|
Resolution 1.14 Å R-free 0.182 |
| 5LJ1 N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one Deposited 2016-07-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 6XX 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2NaNO3, 20% PEG3350 at 20C
|
Resolution 1.90 Å R-free 0.237 |
| 5LJ2 N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one Deposited 2016-07-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 6XW 5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 Tris pH 8.5, 0.2M Li2SO4, 20% v/v PEG400 at 20C
|
Resolution 1.19 Å R-free 0.208 |
| 5LRQ BRD4 in complex with ERK5 inhibitor XMD8-92 Deposited 2016-08-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–163（122 aa）
Fragment：UNP residues 42-163
|
Not recorded | 4WG 2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；278 K；BRD4 10mg/ml
30w/v Jeffamine ED-2001
0.1M HEPES pH7.0
|
Resolution 1.70 Å R-free 0.233 |
| 5LUU Structure of the first bromodomain of BRD4 with a pyrazolo[4,3-c]pyridin fragment Deposited 2016-09-11 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 77X 1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；0.2M Na2SO4
0.1M BTProp pH 8.5
20% PEG3350
10% EtGly
|
Resolution 1.61 Å R-free 0.206 |
| 5M39 Crystal structure of BRD4 BROMODOMAIN 1 IN COMPLEX WITH LIGAND 1 Deposited 2016-10-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | 7EA 6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；294 K；27% PEG3350
0.2M Disodium malonate
0.01 M HEPES
|
Resolution 1.38 Å R-free 0.242 |
| 5M39 Crystal structure of BRD4 BROMODOMAIN 1 IN COMPLEX WITH LIGAND 1 Deposited 2016-10-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
42–168（127 aa）
|
Not recorded | 7EA 6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；294 K；27% PEG3350
0.2M Disodium malonate
0.01 M HEPES
|
Resolution 1.38 Å R-free 0.242 |
| 5M3A Crystal structure of BRD4 BROMODOMAIN 1 IN COMPLEX WITH LIGAND 2 Deposited 2016-10-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 7E7 3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；294 K；0.1M HEPES
PEG3350 22%
Di-Sodium malonate
|
Resolution 1.65 Å R-free 0.214 |
| 5MKZ N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 4-chloro-2-methyl-5-(((3-methylthiophen-2-yl)methyl)amino)pyridazin-3(2H)-one Deposited 2016-12-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | RNK 4-chloranyl-2-methyl-5-[(3-methylthiophen-2-yl)methylamino]pyridazin-3-one × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Sodium nitrate 0.1 M Bis Tris propane pH 6.5 20% (w/v) PEG 3350
|
Resolution 1.62 Å R-free 0.169 |
| 5MLI N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 4-chloro-2-methyl-5-(methylamino)pyridazin-3(2H)-one Deposited 2016-12-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | 82I 4-chloranyl-2-methyl-5-(methylamino)pyridazin-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M SPG buffer pH 6 25% (w/v) PEG 1500
|
Resolution 1.63 Å R-free 0.190 |
| 5N2M Crystal structure of the first bromodomain of human BRD4 in complex with a tetrahydroquinoline analogue Deposited 2017-02-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | 8J2 propan-2-yl ~{N}-[(2~{S},4~{R})-6-(3-acetamidophenyl)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.2 M NH4SO4, 25% PEG3350, 0.1M Tris pH 8.5
|
Resolution 1.54 Å R-free 0.230 |
| 5NNC Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H3K9ac/K14ac) Deposited 2017-04-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.20M LiCl
0.1M TRIS pH 8.0
20.0% PEG 6K
10.0% EtGly
|
Resolution 2.22 Å R-free 0.265 |
| 5NNC Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H3K9ac/K14ac) Deposited 2017-04-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.20M LiCl
0.1M TRIS pH 8.0
20.0% PEG 6K
10.0% EtGly
|
Resolution 2.22 Å R-free 0.265 |
| 5NND Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H3K9ac/K14ac) Deposited 2017-04-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.20M Na(acetate)
0.1M BTProp pH 7.5
20.0% PEG 3350
10.0% EtGly
|
Resolution 1.82 Å R-free 0.285 |
| 5NND Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H3K9ac/K14ac) Deposited 2017-04-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
44–168（125 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.20M Na(acetate)
0.1M BTProp pH 7.5
20.0% PEG 3350
10.0% EtGly
|
Resolution 1.82 Å R-free 0.285 |
| 5NNE Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated TOP2A peptide (K1201ac/K1204ac) Deposited 2017-04-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；20% PEG3350
10% ethylene glycol
0.2M sodium iodide
|
Resolution 1.15 Å R-free 0.164 |
| 5NNF Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated BAZ1B peptide (K221ac) Deposited 2017-04-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
44–168（125 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；20% PEG3350
10% ethylene glycol
0.1M bis-tris-propane pH 8.5
0.02M sodium/potassium phosphate
|
Resolution 1.15 Å R-free 0.144 |
| 5NNG Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated SRPK1 peptide (K585ac) Deposited 2017-04-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；30% PEG1000
0.1M PCB pH 7.0
|
Resolution 1.20 Å R-free 0.158 |
| 5O97 Crystal structure of human BRD4(1) bromodomain in complex with JRMBR4106 Deposited 2017-06-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | 9OE (5~{Z})-4-azanyl-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazol-2-one × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M HEPES, pH8.0, 30% PEG5000MME
|
Resolution 1.30 Å R-free 0.199 |
| 5OVB Crystal structure of human BRD4(1) bromodomain in complex with DR46 Deposited 2017-08-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | AY2 ~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M TRIS, pH 8.5, 0.2 M Ca Acet, 25% PEG 2K MME
|
Resolution 1.95 Å R-free 0.193 |
| 5OVB Crystal structure of human BRD4(1) bromodomain in complex with DR46 Deposited 2017-08-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | AY2 ~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M TRIS, pH 8.5, 0.2 M Ca Acet, 25% PEG 2K MME
|
Resolution 1.95 Å R-free 0.193 |
| 5OWM Crystal structure of human BRD4(1) bromodomain in complex with UT48 Deposited 2017-09-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | B0N [3-[(3-methylbenzotriazol-5-yl)methyl]phenyl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；HEPES, Sodium chloride
|
Resolution 1.50 Å R-free 0.197 |
| 5OWW Crystal structure of human BRD4(1) bromodomain in complex with UT22B Deposited 2017-09-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：Bromo domain 1, UNP residues 44-168
|
Not recorded | B0Q ~{N}-(3-methylbenzotriazol-5-yl)-1-(phenylmethyl)imidazole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M HEPES sodium pH 7.5, 10% v/v 2-Propanol, 20% w/v Polyethylene glycol 4,000
|
Resolution 1.50 Å R-free 0.203 |
| 5OWW Crystal structure of human BRD4(1) bromodomain in complex with UT22B Deposited 2017-09-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：Bromo domain 1, UNP residues 44-168
|
Not recorded | B0Q ~{N}-(3-methylbenzotriazol-5-yl)-1-(phenylmethyl)imidazole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M HEPES sodium pH 7.5, 10% v/v 2-Propanol, 20% w/v Polyethylene glycol 4,000
|
Resolution 1.50 Å R-free 0.203 |
| 5OWW Crystal structure of human BRD4(1) bromodomain in complex with UT22B Deposited 2017-09-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
44–168（125 aa）
Fragment：Bromo domain 1, UNP residues 44-168
|
Not recorded | B0Q ~{N}-(3-methylbenzotriazol-5-yl)-1-(phenylmethyl)imidazole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M HEPES sodium pH 7.5, 10% v/v 2-Propanol, 20% w/v Polyethylene glycol 4,000
|
Resolution 1.50 Å R-free 0.203 |
| 5OWW Crystal structure of human BRD4(1) bromodomain in complex with UT22B Deposited 2017-09-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
44–168（125 aa）
Fragment：Bromo domain 1, UNP residues 44-168
|
Not recorded | B0Q ~{N}-(3-methylbenzotriazol-5-yl)-1-(phenylmethyl)imidazole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M HEPES sodium pH 7.5, 10% v/v 2-Propanol, 20% w/v Polyethylene glycol 4,000
|
Resolution 1.50 Å R-free 0.203 |
| 5S9P CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide Deposited 2021-04-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | YW4 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；1%(w/v) Tryptone, 50mM HEPES, pH 7.0, 20%(w/v) PEG3350
|
Resolution 2.10 Å R-free 0.236 |
| 5S9P CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide Deposited 2021-04-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | YW4 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；1%(w/v) Tryptone, 50mM HEPES, pH 7.0, 20%(w/v) PEG3350
|
Resolution 2.10 Å R-free 0.236 |
| 5S9P CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide Deposited 2021-04-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
44–168（125 aa）
|
Not recorded | YW4 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；1%(w/v) Tryptone, 50mM HEPES, pH 7.0, 20%(w/v) PEG3350
|
Resolution 2.10 Å R-free 0.236 |
| 5S9P CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide Deposited 2021-04-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
44–168（125 aa）
|
Not recorded | YW4 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；1%(w/v) Tryptone, 50mM HEPES, pH 7.0, 20%(w/v) PEG3350
|
Resolution 2.10 Å R-free 0.236 |
| 5S9Q CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide Deposited 2021-04-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | YW7 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；200mM Sodium Formate, pH 7.0, 20%(w/v) PEG3350
|
Resolution 1.85 Å R-free 0.212 |
| 5S9Q CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide Deposited 2021-04-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | YW7 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；200mM Sodium Formate, pH 7.0, 20%(w/v) PEG3350
|
Resolution 1.85 Å R-free 0.212 |
| 5S9Q CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide Deposited 2021-04-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
44–168（125 aa）
|
Not recorded | YW7 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；200mM Sodium Formate, pH 7.0, 20%(w/v) PEG3350
|
Resolution 1.85 Å R-free 0.212 |
| 5S9Q CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide Deposited 2021-04-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
44–168（125 aa）
|
Not recorded | YW7 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；200mM Sodium Formate, pH 7.0, 20%(w/v) PEG3350
|
Resolution 1.85 Å R-free 0.212 |
| 5S9R CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMS-986158, 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol Deposited 2021-04-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | YWA 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol × 1 IOD IODIDE ION × 3 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293 K；100mM Bis-Tris Propane, pH 7.82, 200mM sodium iodide, 20%(w/v) PEG3350, 10% (v/v) ethylene glycol
|
Resolution 1.85 Å R-free 0.231 |
| 5T35 The PROTAC MZ1 in complex with the second bromodomain of Brd4 and pVHL:ElonginC:ElonginB Deposited 2016-08-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
333–460（128 aa）
|
Not recorded | 759 (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.3；293 K；PEG 8000, Sodium citrate
|
Resolution 2.70 Å R-free 0.231 |
| 5T35 The PROTAC MZ1 in complex with the second bromodomain of Brd4 and pVHL:ElonginC:ElonginB Deposited 2016-08-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain E
333–460（128 aa）
|
Not recorded | 759 (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.3；293 K；PEG 8000, Sodium citrate
|
Resolution 2.70 Å R-free 0.231 |
| 5TI2 CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 7635936 Deposited 2016-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP RESIDUES 44-168
|
Mutation：NONE | 7CJ 3-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM, SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM 7635936
|
Resolution 1.65 Å R-free 0.181 |
| 5TI3 CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 17503468 Deposited 2016-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP RESIDUES 44-168
|
Mutation：NONE | EDO 1,2-ETHANEDIOL × 4 7CG 2,5-dibromo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM, SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM 17503468
|
Resolution 1.70 Å R-free 0.194 |
| 5TI4 CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841871 Deposited 2016-09-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP RESIDUES 44-168
|
Mutation：NONE | 7CM 3-chloro-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM, SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM 8841871
|
Resolution 1.62 Å R-free 0.185 |
| 5TI5 CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841880 Deposited 2016-10-01 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP RESIDUES 44-168
|
Mutation：NONE | 7CN 3-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)phenyl]benzene-1-sulfonamide × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM, SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM 8841880
|
Resolution 1.83 Å R-free 0.214 |
| 5TI6 CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841881 Deposited 2016-10-01 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP RESIDUES 44-168
|
Mutation：NONE | 7CO 2,6-difluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM, SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM 8841881
|
Resolution 1.70 Å R-free 0.186 |
| 5TI7 CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 17528462 Deposited 2016-10-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP RESIDUES 44-168
|
Not recorded | 7CQ 5-bromo-2-methoxy-N-(3-(2-oxopyrrolidin-1-yl)phenyl)benzenesulfonamide × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM, SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM 17528462
|
Resolution 1.65 Å R-free 0.192 |
| 5U28 BRD4 first bromodomain (BD1) in complex with dual PI3 kinase inhibitor SF2523 Deposited 2016-11-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–180（137 aa）
|
Not recorded | 82V 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one × 1 PEG DI(HYDROXYETHYL)ETHER × 1 SCN THIOCYANATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；40% PEG3350 (w/v) and 0.2 M potassium thiocyanate (pH 7.5)
|
Resolution 1.80 Å R-free 0.223 |
| 5U2C BRD4 second bromodomain (BD2) in complex with dual PI3 kinase (PI3K) inhibitor SF2558HA Deposited 2016-11-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
342–460（119 aa）
|
Not recorded | 82Y N-hydroxy-4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；2.5 M ammonium sulfate in 100 mM TRIS (pH 7.5)
|
Resolution 3.30 Å R-free 0.296 |
| 5U2C BRD4 second bromodomain (BD2) in complex with dual PI3 kinase (PI3K) inhibitor SF2558HA Deposited 2016-11-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
342–460（119 aa）
|
Not recorded | 82Y N-hydroxy-4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；2.5 M ammonium sulfate in 100 mM TRIS (pH 7.5)
|
Resolution 3.30 Å R-free 0.296 |
| 5U2E BRD4 first bromodomain (BD1) in complex with dual PI3 kinase (PI3K) inhibitor SF2535 Deposited 2016-11-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–180（139 aa）
|
Not recorded | 837 ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；25% PEG3350 (w/v), 0.2 M ammonium chloride, 0.1 M TRIS
|
Resolution 1.99 Å R-free 0.240 |
| 5U2E BRD4 first bromodomain (BD1) in complex with dual PI3 kinase (PI3K) inhibitor SF2535 Deposited 2016-11-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
42–180（139 aa）
|
Not recorded | 837 ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；25% PEG3350 (w/v), 0.2 M ammonium chloride, 0.1 M TRIS
|
Resolution 1.99 Å R-free 0.240 |
| 5U2F BRD4 first bromodomain (BD1) in complex with dual PI3 kinase (PI3K) inhibitor SF2558HA Deposited 2016-11-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–180（139 aa）
|
Not recorded | 82Y N-hydroxy-4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；25% PEG3350 (w/v), 0.2 M ammonium chloride, 0.1 M TRIS
|
Resolution 2.52 Å R-free 0.257 |
| 5U2F BRD4 first bromodomain (BD1) in complex with dual PI3 kinase (PI3K) inhibitor SF2558HA Deposited 2016-11-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
42–180（139 aa）
|
Not recorded | 82Y N-hydroxy-4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；25% PEG3350 (w/v), 0.2 M ammonium chloride, 0.1 M TRIS
|
Resolution 2.52 Å R-free 0.257 |
| 5UEO BRD4_BD2_A-1395017 Deposited 2017-01-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 87G N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5 mM DTT
Crystallization :
15 % (v/v) Ethanol Tris PH 7.0
|
Resolution 1.85 Å R-free 0.215 |
| 5UEO BRD4_BD2_A-1395017 Deposited 2017-01-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 87G N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5 mM DTT
Crystallization :
15 % (v/v) Ethanol Tris PH 7.0
|
Resolution 1.85 Å R-free 0.215 |
| 5UEP BRD4_BD2_A-581577 Deposited 2017-01-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 88P ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5 mM DTT
Crystallization :
15 % (v/v) Ethanol Tris 7.0
|
Resolution 1.77 Å R-free 0.219 |
| 5UEQ BRD4_BD2_A-1390146 Deposited 2017-01-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 87M N-[3-(7-methyl-1-oxo-2,6-dihydro-1H-pyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5 mM DTT
Crystallization :
15 % (v/v) Ethanol Tris PH 7.0
|
Resolution 1.70 Å R-free 0.217 |
| 5UER BRD4_BD2_A-1359930 Deposited 2017-01-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 87P N-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5 mM DTT
Crystallization :
15 % (v/v) Ethanol Tris PH 7.0
|
Resolution 1.87 Å R-free 0.243 |
| 5UES BRD4_BD2_A-1344772 Deposited 2017-01-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 87S 5-[2-(4-chlorophenoxy)phenyl]-2-methyl-1H-pyrrole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5 mM DTT
Crystallization :
15 % (v/v) Ethanol Tris PH 7.0
|
Resolution 1.62 Å R-free 0.225 |
| 5UET BRD4_BD2_A-1308586 Deposited 2017-01-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 87V 2-methyl-5-phenyl-1H-pyrrole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5 mM DTT
Crystallization :
15 % (v/v) Ethanol Tris PH 7.0
|
Resolution 2.29 Å R-free 0.254 |
| 5UEU BRD4_BD2_A-1107604 Deposited 2017-01-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 0S6 methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5 mM DTT
Crystallization :
15 % (v/v) Ethanol Tris PH 7.0
|
Resolution 2.26 Å R-free 0.221 |
| 5UEU BRD4_BD2_A-1107604 Deposited 2017-01-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 0S6 methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5 mM DTT
Crystallization :
15 % (v/v) Ethanol Tris PH 7.0
|
Resolution 2.26 Å R-free 0.221 |
| 5UEV BRD4_BD2_A-556343 Deposited 2017-01-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 88Y 1-[5-(2-aminophenyl)-2-methyl-1H-pyrrol-3-yl]ethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5 mM DTT
Crystallization :
15 % (v/v) Ethanol Tris PH 7.0
|
Resolution 1.94 Å R-free 0.237 |
| 5UEX BRD4_BD2_A-1497627 Deposited 2017-01-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 89D 17-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}-11,13-difluoro-2-methyl-6,7,8,9-tetrahydrodibenzo[4,5:7,8][1,6]dioxacyclododecino[3,2-c]pyridin-3(2H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100mM NaCl, 5 mM DTT
Crystallization :
15 % (v/v) Ethanol, Tris PH 7.0
|
Resolution 2.29 Å R-free 0.279 |
| 5UEY BRD4_BD2_A-1412838 Deposited 2017-01-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 88M 5-[2-(2,4-difluorophenoxy)-5-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5mM DTT
Crystallization :
15 % (v/v) Ethanol Tris PH 7.0
|
Resolution 2.41 Å R-free 0.310 |
| 5UEZ BRD4_BD2_A-1342843 Deposited 2017-01-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 89G 5-methoxy-2-methyl-6-(2-phenoxyphenyl)pyridazin-3(2H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5mM DTT
Crystallization :
15 %(v/v) Ethanol Tris PH 7.0
|
Resolution 1.51 Å R-free 0.204 |
| 5UF0 BRD4_BD2-A-35165 Deposited 2017-01-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 89J 2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；277 K；Protein buffer : PH 7.5 10 mM HEPES
100 mM NaCl 5mM DTT
Crystallization : 15 %(V/V) Ethanol Tris PH 7.0
|
Resolution 1.35 Å R-free 0.201 |
| 5ULA Crystal Structure of the First Bromodomain of Human BRD4 in Complex With Cyclic Vinylogous Amide Inhibitor MS402 Deposited 2017-01-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | 5MJ 3-chloranyl-~{N}-(4-methoxyphenyl)-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；4.3 M SODIUM CHLORIDE, 0.1 M HEPES PH
7.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K
|
Resolution 1.50 Å R-free 0.178 |
| 5ULA Crystal Structure of the First Bromodomain of Human BRD4 in Complex With Cyclic Vinylogous Amide Inhibitor MS402 Deposited 2017-01-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | 5MJ 3-chloranyl-~{N}-(4-methoxyphenyl)-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；4.3 M SODIUM CHLORIDE, 0.1 M HEPES PH
7.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K
|
Resolution 1.50 Å R-free 0.178 |
| 5UOO BRD4 bromodomain 2 in complex with CD161 Deposited 2017-02-01 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
333–460（128 aa）
Fragment：UNP residues 333-460
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 8FV 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293.15 K；60% peg 400, 0.1M Imidizole, 5mM ATP
|
Resolution 1.69 Å R-free 0.196 |
| 5UVS BRD4_BD2_A-1406537 Deposited 2017-02-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 8O1 4-{2-[(cyclopropylmethyl)amino]-5-(ethylsulfonyl)phenyl}-6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5mM DTT
Crystallization :
15 % (v/v) Ethanol Tris PH 7.0
|
Resolution 2.15 Å R-free 0.247 |
| 5UVT BRD4_BD2_A-1454056 Deposited 2017-02-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 8NV 7-(cyclopropylmethyl)-2-methyl-10-[(propan-2-yl)sulfonyl]-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5 mM DTT
Crystallization :
15 % (v/v) Ethanol Tris PH 7.0
|
Resolution 1.67 Å R-free 0.193 |
| 5UVU BRD4_BD2_A-1461028 Deposited 2017-02-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 8O4 7-(cyclopropylmethyl)-2-methyl-10-[(methylsulfonyl)methyl]-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 MM NaCl 5 mM DTT
Crystallization :
15 % (v/v) Ethanol, Tris PH 7.0
|
Resolution 1.66 Å R-free 0.212 |
| 5UVV BRD4 Bromodomain 2 with A-1457066 Deposited 2017-02-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 8NS 7-(cyclopropylmethyl)-10-(ethylsulfonyl)-2-methyl-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5mM DTT
Crystallization :
15 % (v/v) Ethanol Tris PH 7.0
|
Resolution 1.99 Å R-free 0.301 |
| 5UVV BRD4 Bromodomain 2 with A-1457066 Deposited 2017-02-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 8NS 7-(cyclopropylmethyl)-10-(ethylsulfonyl)-2-methyl-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5mM DTT
Crystallization :
15 % (v/v) Ethanol Tris PH 7.0
|
Resolution 1.99 Å R-free 0.301 |
| 5UVW BRD4_Bromodomain1-A1376855 Deposited 2017-02-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
57–165（109 aa）
Fragment：residues 57-165
|
Not recorded | 8NG N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5 mM DTT
Crystallization :
15 % (v/v) Ethanol Tris PH 7.0
|
Resolution 2.14 Å R-free 0.226 |
| 5UVW BRD4_Bromodomain1-A1376855 Deposited 2017-02-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
57–165（109 aa）
Fragment：residues 57-165
|
Not recorded | 8NG N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5 mM DTT
Crystallization :
15 % (v/v) Ethanol Tris PH 7.0
|
Resolution 2.14 Å R-free 0.226 |
| 5UVW BRD4_Bromodomain1-A1376855 Deposited 2017-02-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
57–165（109 aa）
Fragment：residues 57-165
|
Not recorded | 8NG N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5 mM DTT
Crystallization :
15 % (v/v) Ethanol Tris PH 7.0
|
Resolution 2.14 Å R-free 0.226 |
| 5UVX BRD4 Bromodomain 2 with A-1359643 Deposited 2017-02-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 8NM N-[3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]methanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5 mM DTT
Crystallization :
15 % (v/v) Ethanol Tris PH 7.0
|
Resolution 1.53 Å R-free 0.197 |
| 5UVX BRD4 Bromodomain 2 with A-1359643 Deposited 2017-02-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 8NM N-[3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]methanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5 mM DTT
Crystallization :
15 % (v/v) Ethanol Tris PH 7.0
|
Resolution 1.53 Å R-free 0.197 |
| 5UVY BRD4 Bromodomain 2 with A-1349391 Deposited 2017-02-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 8NJ 6-methyl-4-(2-phenoxyphenyl)-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5 mM DTT
Crystallization :
15 % (v/v) Ethanol Tris PH 7.0
|
Resolution 2.25 Å R-free 0.262 |
| 5UVY BRD4 Bromodomain 2 with A-1349391 Deposited 2017-02-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 8NJ 6-methyl-4-(2-phenoxyphenyl)-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5 mM DTT
Crystallization :
15 % (v/v) Ethanol Tris PH 7.0
|
Resolution 2.25 Å R-free 0.262 |
| 5UVZ BRD4 Bromodomain 2 with A-1354689 Deposited 2017-02-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：residues 352-457
|
Not recorded | 8NP 3-methyl-5-(2-phenoxyphenyl)pyridin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Protein Buffer :
10 mM HEPES PH 7.5
100 mM NaCl 5 mM DTT
Crystallization :
15 % (v/v) Ethanol Tris PH 7.0
|
Resolution 1.63 Å R-free 0.225 |
| 5V67 CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH Volasertib Deposited 2017-03-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP RESIDUES 44-168
|
Not recorded | IBI N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide × 1 EDO 1,2-ETHANEDIOL × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM, SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM Volasertib
|
Resolution 1.78 Å R-free 0.208 |
| 5VBO CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH LRRK2-IN-1 Deposited 2017-03-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP RESIDUES 44-168
|
Not recorded | 4K4 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one × 1 CL CHLORIDE ION × 2 EDO 1,2-ETHANEDIOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 55MM HEPES PH 7.5, 15% Jeffamine ED-2001 pH 7.0, 10% DMSO, 1 MM LRRK2-IN-1
|
Resolution 1.30 Å R-free 0.164 |
| 5VBP CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH RO3280 Deposited 2017-03-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP RESIDUES 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 PEG DI(HYDROXYETHYL)ETHER × 1 79C 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM, SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM RO3280
|
Resolution 1.83 Å R-free 0.207 |
| 5VBP CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH RO3280 Deposited 2017-03-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：UNP RESIDUES 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 79C 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM, SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM RO3280
|
Resolution 1.83 Å R-free 0.207 |
| 5VOM Benzopiperazine BET bromodomain inhibitor in complex with BD1 of Brd4 Deposited 2017-05-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | 9GY 3-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-6-yl]-N-methylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；291 K；30% PEG 4000, 0.1 M MES pH 6.8
|
Resolution 1.67 Å R-free 0.218 |
| 5VOM Benzopiperazine BET bromodomain inhibitor in complex with BD1 of Brd4 Deposited 2017-05-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | 9GY 3-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-6-yl]-N-methylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；291 K；30% PEG 4000, 0.1 M MES pH 6.8
|
Resolution 1.67 Å R-free 0.218 |
| 5VZS BRD4-BD1 in complex with Cpd19 (3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide) Deposited 2017-05-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
Fragment：BRD4 Bromodomain-1, UNP residues 42-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 9U4 3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；20% PEG 3350, 0.2 M sodium formate
|
Resolution 1.71 Å R-free 0.226 |
| 5VZS BRD4-BD1 in complex with Cpd19 (3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide) Deposited 2017-05-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
42–168（127 aa）
Fragment：BRD4 Bromodomain-1, UNP residues 42-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 9U4 3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；20% PEG 3350, 0.2 M sodium formate
|
Resolution 1.71 Å R-free 0.226 |
| 5W55 Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG048 Deposited 2017-06-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
Fragment：residues 42-168
|
Not recorded | X30 11-ethyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；295 K；100mM Sodium Nitrate, 5% Ethylene Glycol, 18% (w/v) PEG3350
|
Resolution 1.35 Å R-free 0.195 |
| 5WA5 Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD11-50 Deposited 2017-06-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
Fragment：Bromodomain residues 42-168
|
Not recorded | 4K4 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；295 K；100mM Sodium Nitrate, 5% Ethylene Glycol, 18% (w/v) PEG3350
|
Resolution 1.17 Å R-free 0.158 |
| 5WMA N-terminal bromodomain of BRD4 in complex with PLX5981 Deposited 2017-07-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-terminal bromodomain (UNP residues 44-168)
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 6JC 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M Bis-Tris propane, pH 7.5-8.0, 11% PEG3350, 0.2 M sodium chloride, 20% ethylene glycol
|
Resolution 1.40 Å R-free 0.176 |
| 5WMD N-terminal bromodomain of BRD4 in complex with OTX-015 Deposited 2017-07-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-terminal bromodomain (UNP residues 44-168)
|
Mutation：D96A | 6JE 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-hydroxyphenyl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.1 M Bis-Tris, pH 7.5, 19% PEG3350, 0.2 M lithium sulfate
|
Resolution 1.27 Å R-free 0.170 |
| 5WMG N-terminal bromodomain of BRD4 in complex with OTX-015 Deposited 2017-07-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：N-terminal bromodomain (UNP residues 44-168)
|
Mutation：D96A | EDO 1,2-ETHANEDIOL × 3 6JF 4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(pyridin-2-yl)ethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl}benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.1 M Bis-Tris, pH 7.5, 19% PEG3350, 0.2 M lithium sulfate
|
Resolution 1.19 Å R-free 0.146 |
| 5WUU Complex structure of the first bromodomain of BRD4 with an inhibitor that containing a 2H-chromen-2-one ring Deposited 2016-12-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
Fragment：UNP RESIDUES 44-167
|
Not recorded | 7UU ~{N}-methyl-~{N}-[3-[(2-oxidanylidenechromen-4-yl)amino]propyl]thiophene-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；10-15% glycerol, 4M sodium formate
|
Resolution 1.72 Å R-free 0.205 |
| 5XHY BRD4 bound with compound Bdi1 Deposited 2017-04-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
|
Not recorded | 8FC ~{N}-(4-cyclopropyl-1,3,3-trimethyl-2-oxidanylidene-quinoxalin-6-yl)-4-methyl-benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly, PH 6.5
|
Resolution 1.98 Å R-free 0.285 |
| 5XI2 BRD4 bound with compound Bdi2 Deposited 2017-04-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
Fragment：UNP residues 44-166
|
Not recorded | 8F9 (3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-methylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.5M NAFORMATE, 5% GLYCEROL
|
Resolution 1.91 Å R-free 0.237 |
| 5XI3 BRD4 bound with compound Bdi3 Deposited 2017-04-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
Fragment：UNP residues 44-166
|
Not recorded | 8F6 (3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{R})-1-phenylethyl]amino]-3~{H}-quinoxalin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；1.5M NAFORMATE, 5% GLYCEROL
|
Resolution 1.67 Å R-free 0.218 |
| 5XI4 BRD4 bound with compound Bdi4 Deposited 2017-04-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
Fragment：UNP residues 44-166
|
Not recorded | 8F0 (3~{S})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-methylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；2.3 M NAFORMATE, 10% GLYCEROL
|
Resolution 1.49 Å R-free 0.253 |
| 5Y1Y Complex structure of nitroxoline with the first bromodomain of BRD4 Deposited 2017-07-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
Fragment：UNP residues 44-167
|
Not recorded | HNQ 5-nitroquinolin-8-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；10-15% glycerol, 4M sodium formate
|
Resolution 1.91 Å R-free 0.224 |
| 5Y8C Crystal Structure Analysis of the BRD4 Deposited 2017-08-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
Fragment：UNP residues 44-166
|
Not recorded | NO3 NITRATE ION × 2 8P9 5-chloranyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide × 1 EDO 1,2-ETHANEDIOL × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.2；277 K；20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly,pH 8.2
|
Resolution 1.42 Å R-free 0.214 |
| 5Y8W Crystal Structure Analysis of the BRD4 Deposited 2017-08-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 8PU 5-bromanyl-2-methoxy-N-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide × 1 EDO 1,2-ETHANEDIOL × 5 NO3 NITRATE ION × 1 NA SODIUM ION × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.2；277 K；20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly,pH8.2
|
Resolution 1.76 Å R-free 0.236 |
| 5Y8Y Crystal Structure Analysis of the BRD4 Deposited 2017-08-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | NO3 NITRATE ION × 3 EDO 1,2-ETHANEDIOL × 2 8PX 5-bromanyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly,pH7
|
Resolution 1.87 Å R-free 0.247 |
| 5Y8Z Crystal Structure Analysis of the BRD4 Deposited 2017-08-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 8Q3 5-bromanyl-N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide × 1 EDO 1,2-ETHANEDIOL × 2 NO3 NITRATE ION × 2 NA SODIUM ION × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.2；277 K；20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly,pH7.2
|
Resolution 1.84 Å R-free 0.184 |
| 5Y93 Crystal Structure Analysis of the BRD4 Deposited 2017-08-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 8Q9 2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-N-(2-morpholin-4-ylethyl)ethanamide × 1 NO3 NITRATE ION × 2 EDO 1,2-ETHANEDIOL × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.3；277 K；20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly,pH8.3
|
Resolution 1.62 Å R-free 0.210 |
| 5Y94 Crystal Structure Analysis of the BRD4 Deposited 2017-08-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 8QC 5-bromanyl-2-methoxy-N-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide × 1 NO3 NITRATE ION × 2 GOL GLYCEROL × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly,pH8.0
|
Resolution 2.00 Å R-free 0.223 |
| 5YOU Crystal structure of BRD4-BD1 bound with hjp64 Deposited 2017-10-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Mutation：T43M | 8XX (3~{R})-4-cyclopropyl-~{N},1,3-trimethyl-~{N}-(4-methylphenyl)-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.6M Naformate, 10% glycerol
|
Resolution 1.50 Å R-free 0.248 |
| 5YOV Crystal structure of BRD4-BD1 bound with hjp126 Deposited 2017-10-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Mutation：T43M | 8XR (3~{R})-4-cyclopentyl-~{N}-(2,4-dimethylphenyl)-1,3-dimethyl-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.6M Naformate, 10% glycerol
|
Resolution 1.45 Å R-free 0.231 |
| 5YQX Crystal Structure Analysis of the BRD4 Deposited 2017-11-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | E0K (2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one × 1 EDO 1,2-ETHANEDIOL × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.1M HEPES pH 7.5, 20% PEG 3350, 10% EtGhly, 0.2M NaCl
|
Resolution 1.82 Å R-free 0.219 |
| 5Z1R Crystal Structure Analysis of the BRD4 Deposited 2017-12-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：Bromo 1 domain
|
Not recorded | EFL 5-bromo-N-(2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide × 1 EDO 1,2-ETHANEDIOL × 3 GOL GLYCEROL × 1 NO3 NITRATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；20% PEG 3350, 0.1M HEPES, 10% EtGhly, PH8.2
|
Resolution 1.62 Å R-free 0.193 |
| 5Z1S Crystal Structure Analysis of the BRD4(1) Deposited 2017-12-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：Bromo 1 domain
|
Not recorded | EFM 5-bromo-2-methoxy-N-(6-methoxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)benzene-1-sulfonamide × 1 NO3 NITRATE ION × 2 EDO 1,2-ETHANEDIOL × 3 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；20% PEG 3350, 0.1M HEPES, 10% EtGhly, PH7.0
|
Resolution 1.42 Å R-free 0.220 |
| 5Z1T Crystal Structure Analysis of the BRD4(1) Deposited 2017-12-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：Bromo 1 domain
|
Not recorded | EFN 5-bromo-N-(6-hydroxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide × 1 NO3 NITRATE ION × 2 EDO 1,2-ETHANEDIOL × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；20% PEG 3350, 0.1M HEPES, 10% EtGhly, PH7.5
|
Resolution 1.42 Å R-free 0.211 |
| 5Z5T The first bromodomain of BRD4 with compound BDF-2141 Deposited 2018-01-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
Fragment：first bromodomain
|
Not recorded | 96R 2-amino-4-(1H-imidazol-1-yl)quinolin-8-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；10-15% glycerol, 4M sodium formate
|
Resolution 1.99 Å R-free 0.243 |
| 5Z5U The first bromodomain of BRD4 with compound BDF-2254 Deposited 2018-01-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
Fragment：first bromodomain
|
Not recorded | 96U 2-amino-4-(1H-imidazol-1-yl)quinoline-6,8-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；10-15% glycerol, 4M sodium formate
|
Resolution 1.63 Å R-free 0.215 |
| 5Z5V The first bromodomain of BRD4 with compound BDF-1253 Deposited 2018-01-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
Fragment：BD1 domain
|
Not recorded | 96X N-{8-hydroxy-4-[(1H-imidazol-1-yl)methyl]quinolin-2-yl}acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；10-15% glycerol, 4M sodium formate
|
Resolution 1.66 Å R-free 0.219 |
| 5Z8G BRD4 Bromodomain 1 with an inhibitor Deposited 2018-01-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：Bromodomain 1
|
Not recorded | 99L 1-ethyl-6-[(3R)-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289.15 K；4M sodium formate, 15% glycerol
|
Resolution 1.70 Å R-free 0.211 |
| 5Z8R BRD4 Bromodomain 1 with an inhibitor Deposited 2018-02-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：Bromodomain 1
|
Not recorded | 99O 1-ethyl-6-[(3S)-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；4M sodium formate, 15% glycerol
|
Resolution 2.00 Å R-free 0.253 |
| 5Z8Z BRD4 Bromodomain 1 with an inhibitor Deposited 2018-02-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：Bromodomain 1
|
Not recorded | 99R 6-[(3S)-3-azanylpiperidin-1-yl]sulfonyl-1-ethyl-benzo[cd]indol-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；4M sodium formate, 15% glycerol
|
Resolution 1.80 Å R-free 0.238 |
| 5Z90 BRD4 Bromodomain 1 with an inhibitor Deposited 2018-02-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：Bromodomain 1
|
Not recorded | 99U 1-ethyl-6-pyrrolidin-1-ylsulfonyl-benzo[cd]indol-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；4M sodium formate, 15% glycerol
|
Resolution 1.80 Å R-free 0.264 |
| 5Z9C Solution NMR structures of BRD4 first bromodomain with small compound MMQO Deposited 2018-02-02 | Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
53–168（116 aa）
|
Not recorded | MQO 8-methoxy-6-methylquinolin-4(1H)-one × 1 |
SOLUTION NMR
NMR measurement conditions
pH 7.5；298 K；Ionic strength (raw mmCIF value) null；Pressure 1
NMR sample composition
100 mM NACL, 10 mM sodium phosphate, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 5Z9K BRD4 Bromodomain 1 with an inhibitor Deposited 2018-02-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：Bromodomain 1
|
Not recorded | 99X 1-ethyl-6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-benzo[cd]indol-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；4M sodium formate, 15% glycerol
|
Resolution 1.89 Å R-free 0.258 |
| 6AFR Crystal Structure of the first bromodomain of human BRD4 in complex with 5-((4-fluoro-1H-imidazol-1-yl)methyl)quinolin-8-ol Deposited 2018-08-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | 9E3 5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；289.15 K；The protein was concentrated to 8-10 mg mL-1 in the buffer containing 20mM HEPES, pH7.4, 100mM NaCl and 1mM DTT. The apo crystals of BRD4_BD1 were harvested by using sitting drop vapor-diffusion method in 4M sodium formate and 15% glycerol at 289.15K. Then the apo crystals were soaked into reservoir solution containing 1mM compound for 7 days.
|
Resolution 2.00 Å R-free 0.268 |
| 6AJV Crystal structure of BRD4 in complex with isoliquiritigenin and DMSO (Cocktail No. 3) Deposited 2018-08-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | NA SODIUM ION × 3 HCC 2',4,4'-TRIHYDROXYCHALCONE × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；4M sodium formate, 0.1M tris-HCl pH 8.0
|
Resolution 1.45 Å R-free 0.227 |
| 6AJW Crystal structure of BRD4 in complex with DMSO (Cocktail No. 4) Deposited 2018-08-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | NA SODIUM ION × 3 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；4M sodium formate, 0.1M tris-HCl pH 8
|
Resolution 1.40 Å R-free 0.228 |
| 6AJX Crystal structure of BRD4 in complex with isoliquiritigenin in the absence of DMSO Deposited 2018-08-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | HCC 2',4,4'-TRIHYDROXYCHALCONE × 1 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；4M sodium formate, 0.1M tris-HCl pH 8
|
Resolution 1.89 Å R-free 0.237 |
| 6AJY Crystal structure of BRD4 in complex with 2',4'-dihydroxy-2-methoxychalcone Deposited 2018-08-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | A0R 2',4'-dihydroxy-2-methoxychalcone × 1 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；4M sodium formate, 0.1M tris-HCl pH 8
|
Resolution 1.60 Å R-free 0.220 |
| 6AJZ Joint nentron and X-ray structure of BRD4 in complex with colchicin Deposited 2018-08-28 | Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | LOC N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide × 1 NA SODIUM ION × 1 |
Experimental method not declared
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；2.9M sodium formate, 17mM Tris, 83mM Tris-HCl in D2O
|
Resolution not provided |
| 6BN7 Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET23 PROTAC. Deposited 2017-11-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
42–168（127 aa）
|
Mutation：T43M | ZN ZINC ION × 1 RN3 methyl {(6S)-4-(4-chlorophenyl)-2-[(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)carbamoyl]-3,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl}acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；9% (w/v) PEG20K, 18% (v/v) PEG MME 550, 0.09M BICINE pH8.5, 9% Silver bullet B5 (0.33% w/v 2,7-Naphthalenedisulfonic acid disodium salt, 0.33% w/v Azelaic acid, 0.33% w/v trans-Cinnamic acid, 0.02 M HEPES sodium pH 6.8)
|
Resolution 3.50 Å R-free 0.256 |
| 6BN8 Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET55 PROTAC. Deposited 2017-11-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
42–168（127 aa）
|
Mutation：T43M, D145A | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；9% PEG20K, 18% PEG MME 550, 0.09M BICINE pH8.5, 9% Silver bullet G4 (0.16% w/v 3-Indolebutyric acid, 0.16% w/v Hexadecanedioic acid, 0.16% w/v Oxamic acid, 0.16% w/v Pyromellitic acid, 0.16% w/v Sebacic acid, 0.16% w/v Suberic acid, 0.02 M HEPES sodium pH 6.8)
|
Resolution 3.99 Å R-free 0.333 |
| 6BN9 Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET70 PROTAC Deposited 2017-11-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
42–168（127 aa）
Fragment：residues 42-168
|
Mutation：T43M | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；10% (w/v) PEG20K, 20% (v/v) PEG MME 550, 0.1M BICINE pH8.5, Silver Bullet F2 (0.2% w/v D-Fructose 1,6-bisphosphate trisodium salt hydrate, 0.2% w/v Glycerol phosphate disodium salt hydrate, 0.2% w/v L-O-Phosphoserine, 0.2% w/v O-Phospho-L-tyrosine, 0.2% w/v Phytic acid sodium salt hydrate, 0.02 M HEPES sodium pH 6.8)
|
Resolution 4.38 Å R-free 0.301 |
| 6BNB Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET57 PROTAC Deposited 2017-11-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
42–168（127 aa）
Fragment：residues 42-168
|
Mutation：T43M Non-standard monomer：Yes (specific site not provided by mmCIF) | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1.34M NaH2PO4, 0.33M K2HPO4
|
Resolution 6.34 Å R-free 0.381 |
| 6BNH Solution NMR structures of BRD4 ET domain with JMJD6 peptide Deposited 2017-11-16 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
601–683（83 aa）
Fragment：ET domain residues 601-683
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 6.5；298 K；Pressure 1
NMR sample composition
10 mM sodium phosphate, 100 mM sodium chloride, 2 mM [U-100% 2H] DTT, 95% H2O/5% D2O | 95% H2O/5% D2O
NMR sample composition
10 mM sodium phosphate, 100 mM sodium chloride, 2 mM [U-100% 2H] DTT, 100% D2O | 100% D2O
|
Resolution not provided |
| 6BOY Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET6 PROTAC. Deposited 2017-11-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
42–168（127 aa）
Fragment：residues 42-168
|
Mutation：T43M | ZN ZINC ION × 1 RN6 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；9% (w/v) PEG20K, 18% (v/v) PEG MME 550, 0.09M BICINE pH8.5, 9% (v/v) Silver bullet D11 (0.25% w/v 2,6-Naphthalenedisulfonic acid disodium salt, 0.25% w/v 4-Aminobenzoic acid, 0.25% w/v 5-Sulfosalicylic acid dihydrate, 0.25% w/v Naphthalene-1,3,6-trisulfonic acid trisodium salt hydrate, 0.02 M HEPES sodium pH 6.8)
|
Resolution 3.33 Å R-free 0.234 |
| 6C7Q BRD4 BD2 in complex with compound CE277 Deposited 2018-01-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
333–460（128 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | EO1 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；50-75% peg 400, 0.1M Imidizole, pH 8.0
|
Resolution 1.51 Å R-free 0.225 |
| 6C7R BRD4 BD1 in complex with compound CF53 Deposited 2018-01-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–165（122 aa）
|
Not recorded | EO4 N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；20% peg 3350, 0.2M Potassium Chloride
|
Resolution 1.50 Å R-free 0.241 |
| 6CD4 Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG046 Deposited 2018-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
Fragment：residues 44-168
|
Not recorded | EX1 2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；295 K；100mM Sodium Nitrate, 5% Ethylene Glycol, 18% (w/v) PEG3350
|
Resolution 1.23 Å R-free 0.168 |
| 6CD5 Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD17-26 Deposited 2018-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：residues 44-168
|
Not recorded | R4L 11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one × 1 EDO 1,2-ETHANEDIOL × 3 NO3 NITRATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；295 K；100mM Sodium Nitrate, 5% Ethylene Glycol, 18% (w/v) PEG3350
|
Resolution 1.58 Å R-free 0.193 |
| 6CIS Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG047 Deposited 2018-02-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
Fragment：residues 44-166
|
Not recorded | X26 11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one × 1 EDO 1,2-ETHANEDIOL × 3 NO3 NITRATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；100mM Sodium Nitrate, 5% Ethylene Glycol, 18% (w/v) PEG3350
|
Resolution 1.51 Å R-free 0.216 |
| 6CIY Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG069 Deposited 2018-02-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：residues 44-168
|
Not recorded | F3J 11-cyclobutyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one × 1 EDO 1,2-ETHANEDIOL × 2 NO3 NITRATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；100mM Sodium Nitrate, 5% Ethylene Glycol, 18% (w/v) PEG3350
|
Resolution 1.68 Å R-free 0.207 |
| 6CJ1 Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG071 Deposited 2018-02-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
Fragment：residues 44-166
|
Not recorded | F2S 11-[(2R)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one × 1 FND 11-[(2S)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one × 1 EDO 1,2-ETHANEDIOL × 3 NO3 NITRATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；100mM Sodium Nitrate, 5% Ethylene Glycol, 18% (w/v) PEG3350
|
Resolution 1.53 Å R-free 0.192 |
| 6CJ2 Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG056 Deposited 2018-02-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–166（125 aa）
Fragment：residues 42-166
|
Not recorded | X27 2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；100mM Sodium Nitrate, 5% Ethylene Glycol, 18% (w/v) PEG3350
|
Resolution 1.47 Å R-free 0.214 |
| 6CKR Crystal Structure of BRD4 with QC4956 Deposited 2018-02-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | F5V N-{3-[2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]phenyl}methanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；15% PEG3350, 50 mM HEPES, pH 7.5
|
Resolution 1.62 Å R-free 0.238 |
| 6CKR Crystal Structure of BRD4 with QC4956 Deposited 2018-02-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | F5V N-{3-[2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]phenyl}methanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；15% PEG3350, 50 mM HEPES, pH 7.5
|
Resolution 1.62 Å R-free 0.238 |
| 6CKS Crystal Structure of BRD4 with QC4956 Deposited 2018-02-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | F5Y 4-[5-(ethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-1(2H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；20% PEG6000, 50 mM TRIS, pH 7.7, 5% ethylene glycol
|
Resolution 1.72 Å R-free 0.211 |
| 6CZU BRD4(BD1) complexed with 3219 Deposited 2018-04-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–170（129 aa）
|
Not recorded | FP7 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1R)-1-hydroxyethyl]phenyl}methyl)pyridin-2(1H)-one × 1 EDO 1,2-ETHANEDIOL × 7 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；297 K；0.2 M Ammonium Sulfate, 0.1 M Bis-Tris pH 6.5, 25% PEG 3350
|
Resolution 1.47 Å R-free 0.194 |
| 6CZV BRD4(BD1) complexed with 2759 Deposited 2018-04-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–170（129 aa）
|
Not recorded | FOY 1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2(1H)-one × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；297 K；0.2 M Potassium Fluoride, 8% (w/v) PEG 3,350
|
Resolution 1.88 Å R-free 0.226 |
| 6DJC Crystal structure of human Bromodomain-containing protein 4 (BRD4) bromodomain with MS645 Deposited 2018-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
44–173（130 aa）
Chain B
44–173（130 aa）
|
Not recorded | CF6 N,N'-(decane-1,10-diyl)bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide} × 1 EDO 1,2-ETHANEDIOL × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.2M Ammonium sulfate, 0.1M Bis-Tris pH6.5, 25% w/v Polyethylene glycol 3350
|
Resolution 1.46 Å R-free 0.176 |
| 6DL2 BRD4 bromodomain 1 in complex with HYB157 Deposited 2018-05-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | GUJ 3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；16% Peg 3350, 0.2 M Potassium Chloride
|
Resolution 1.47 Å R-free 0.216 |
| 6DMJ A multiconformer ligand model of inhibitor 53W bound to CREB binding protein bromodomain Deposited 2018-06-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | 53W 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；PEG 3350
|
Resolution 1.15 Å R-free 0.194 |
| 6DML A multiconformer ligand model of 3,5 dimethylisoxaxole bound to the bromodomain of human BRD4 Deposited 2018-06-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 9BM 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；20% PEG3350, 0.2M NANO3, 0.1M BIS-TRIS-PROPANE PH8.5
|
Resolution 1.50 Å R-free 0.192 |
| 6DNE Crystal structure of human Bromodomain-containing protein 4 (BRD4) bromodomain with MS660 Deposited 2018-06-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–477（434 aa）
|
Not recorded | H1V N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide} × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；30% PEG 4000
0.1M TrisHCl pH8.5
0.2M Mg Chloride
|
Resolution 2.96 Å R-free 0.285 |
| 6DNE Crystal structure of human Bromodomain-containing protein 4 (BRD4) bromodomain with MS660 Deposited 2018-06-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–477（434 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；30% PEG 4000
0.1M TrisHCl pH8.5
0.2M Mg Chloride
|
Resolution 2.96 Å R-free 0.285 |
| 6DUV Crystal structure of the second bromodomain of human BRD4 in complex with MS417 inhibitor Deposited 2018-06-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
347–458（112 aa）
Fragment：BRD4 second bromodomain
|
Not recorded | 0S6 methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate × 2 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 10.5；290 K；2.0 Ammonium Sulfate, 0.2 M Lithium Sulfate, CAPS pH10.5
|
Resolution 1.80 Å R-free 0.188 |
| 6DUV Crystal structure of the second bromodomain of human BRD4 in complex with MS417 inhibitor Deposited 2018-06-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
347–458（112 aa）
Fragment：BRD4 second bromodomain
|
Not recorded | 0S6 methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate × 1 EDO 1,2-ETHANEDIOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 10.5；290 K；2.0 Ammonium Sulfate, 0.2 M Lithium Sulfate, CAPS pH10.5
|
Resolution 1.80 Å R-free 0.188 |
| 6E4A Crystal structure of human BRD4(1) in complex with CN750 Deposited 2018-07-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–170（127 aa）
|
Not recorded | HRY 5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；297 K；100 mM TrisHCl pH 8.5, 25% PEG 3350
|
Resolution 1.26 Å R-free 0.189 |
| 6E4A Crystal structure of human BRD4(1) in complex with CN750 Deposited 2018-07-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–170（127 aa）
|
Not recorded | HRY 5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；297 K；100 mM TrisHCl pH 8.5, 25% PEG 3350
|
Resolution 1.26 Å R-free 0.189 |
| 6FFD Human BRD4 C-terminal bromodomain with 1-(4-(3-methylbenzyl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone Deposited 2018-01-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
347–463（117 aa）
Fragment：UNP residues 347-463
|
Not recorded | D7T 1-(4-(3-methylbenzyl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M morpheus buffer1, pH 6.5, 30% morpheus EDO_P8K, 0.12M Morpheus alchol mixture
|
Resolution 1.83 Å R-free 0.253 |
| 6FNX FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR F1 Deposited 2018-02-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | DYZ 7-ethyl-3-(phenylmethyl)purine-2,6-dione × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；292 K；5mM of #F1 inhibitor (in DMSO) final concentration.
Ratio 1:1 (protein:precipitant).
20mg/mL of BRD4(BD1) protein.
0.25M AmSO4; 0.1M NaCl; 0,1M Tris pH 8.5; 19% (w/v) PEG3350.
Cryoprotectant: 10 % (w/v) ethylene glycol.
|
Resolution 1.19 Å R-free 0.276 |
| 6FO5 FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR #17 Deposited 2018-02-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | DZH ~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]phenyl]methyl]-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 8.5；292 K；2.5mM of #17 inhibitor (in DMSO) final concentration.
Ratio 1:1 (protein:precipitant.
12mg/mL of BRD4(BD1) protein.
Precipitant agent: 0.3M NaNO3; 0.1M NaCl; 22% (w/v) PEG3350; 10% (w/v) ethylene glycol.
Cryoprotectant: 10 % (w/v) glycerol.
|
Resolution 0.95 Å R-free 0.154 |
| 6FSY Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand Deposited 2018-02-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 E5Q 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；20 % PEG 3350 and 0.1 M citrate pH 5.5
|
Resolution 1.34 Å R-free 0.200 |
| 6FT3 Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand Deposited 2018-02-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 E5T 3-[(~{R})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；0.1 M K(citrate)
0.1 M cacodylate pH 6.5
|
Resolution 1.28 Å R-free 0.184 |
| 6FT4 Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand Deposited 2018-02-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | E5W 3-[[4,4-bis(fluoranyl)piperidin-1-yl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；30% PEG1000
0.1M MMT pH 6.0
|
Resolution 1.34 Å R-free 0.217 |
| 6G0D BRD4 (BD1) in complex with APSC-derived ligands (e.g. LY294002) Deposited 2018-03-18 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
Fragment：BD1
|
Mutation：T43M | EDO 1,2-ETHANEDIOL × 1 LY2 2-MORPHOLIN-4-YL-7-PHENYL-4H-CHROMEN-4-ONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.2 M sodium fluoride, 20 % (w/v) PEG 3350, cryo protection: 20% ethylene glycol
|
Resolution 1.31 Å R-free 0.236 |
| 6G0E BRD4 (BD1) in complex with APSC-derived ligands Deposited 2018-03-18 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
Fragment：BD1
|
Mutation：T43M | EGN 4-[2-(4-cyclohexylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]sulfanyl-1-ethyl-quinolin-2-one × 1 FMT FORMIC ACID × 2 NA SODIUM ION × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.6；277 K；0.1 M sodium acetate pH 4.6, 3.5 M sodium formate, cryo protection: 20% glycero
|
Resolution 1.61 Å R-free 0.261 |
| 6G0F BRD4 (BD1) in complex with docking-derived ligand Deposited 2018-03-18 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
Fragment：BD1
|
Mutation：T43M | EDO 1,2-ETHANEDIOL × 1 EGH (4~{R})-4-(5-bromanyl-2-fluoranyl-phenyl)-5,6,7-trimethoxy-3,4-dihydro-1~{H}-quinolin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；1.6 M Tri-sodium citrate pH 6.5, cryo protection: 20% ethylene glycol
|
Resolution 1.62 Å R-free 0.229 |
| 6G0G BRD4 (BD1) in complex with APSC-derived ligands (e.g. sulfasalazine) Deposited 2018-03-18 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
Fragment：BD1
|
Mutation：T43M | EDO 1,2-ETHANEDIOL × 1 FMT FORMIC ACID × 1 DMS DIMETHYL SULFOXIDE × 1 SAS 2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；0.1 M sodium acetate anhydrous pH 4.6 and 3.5 M sodium formate, cryo protection: 25% ethylene glycol
|
Resolution 1.48 Å R-free 0.220 |
| 6G0H BRD4 (BD1) in complex with APSC-derived ligands (e.g. SSLH01 a sulfasalazine derivate) Deposited 2018-03-18 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
Fragment：BD1
|
Mutation：T43M | EDO 1,2-ETHANEDIOL × 1 DMS DIMETHYL SULFOXIDE × 1 EGE 4-azanyl-2-oxidanyl-5-[(~{E})-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；0.1 M sodium acetate anhydrous pH 4.6 and 3.5 M sodium formate, cryo protection: 25% ethylene glycol
|
Resolution 1.91 Å R-free 0.226 |
| 6G0O Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated ATRX peptide (K1030ac/K1033ac) Deposited 2018-03-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
42–168（127 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；20.0 % PEG 6K
10.0 % EtGly
0.1 M HEPES pH 7.0
0.2 M LiCl
|
Resolution 1.40 Å R-free 0.166 |
| 6G0P Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated E2F1 peptide (K117ac/K120ac) Deposited 2018-03-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
42–168（127 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；20.0 % PEG3350
10.0 % EtGly
0.2 M NaCHO
|
Resolution 1.30 Å R-free 0.147 |
| 6G0Q Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated GATA1 peptide (K312ac/K315ac) Deposited 2018-03-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
42–168（127 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；30.0% PEG 1k
0.1M SPG pH 8.0
|
Resolution 1.40 Å R-free 0.178 |
| 6G0R Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated POLR2A peptide (K775ac/K778ac) Deposited 2018-03-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
42–168（127 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；20.0 % PEG 6K
10.0 % EtGly
0.1 M HEPES pH 7.0 0.1 M MgCl2
|
Resolution 1.25 Å R-free 0.175 |
| 6G0S Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated SIRT7 peptide (K272ac/K275ac) Deposited 2018-03-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
42–168（127 aa）
Chain B
42–168（127 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；20.0 % PEG3350
10.0 % EtGly
0.1 M bis-tris-propane pH 8.5
0.2M NaOOCCH3
|
Resolution 1.48 Å R-free 0.209 |
| 6HDQ N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH : 8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one Deposited 2018-08-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 FZE 8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8；298 K；20% PEG6K, 0.2M LiCl, 0.1M tris pH8 at 20C
|
Resolution 1.70 Å R-free 0.241 |
| 6HOV Crystal Structure of BRD4 first bromodomain in complex with ferulic acid Deposited 2018-09-18 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：bromodomain (residues 44-168)
|
Mutation：First two residues SM derive from the expression tag | EDO 1,2-ETHANEDIOL × 2 FER 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；16% PEG 3350, 20% ethylene glycol
|
Resolution 1.85 Å R-free 0.216 |
| 6I7X Crystal Structure of the first bromodomain of BRD4 in complex with RT53 Deposited 2018-11-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 H7B 2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；20% PEG3350
10% ethylene glycol
0.1M bis-tris-propane pH 8.5
0.02M sodium/potassium phosphate
|
Resolution 1.20 Å R-free 0.137 |
| 6I7Y Crystal Structure of the first bromodomain of BRD4 in complex with RT56 Deposited 2018-11-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 H7E [1-[4-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]phenyl]piperidin-4-yl]-trimethyl-azanium × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；20% PEG3350
10% ethylene glycol
0.1M bis-tris-propane pH 7.5
0.2M sodium sulfate
|
Resolution 1.00 Å R-free 0.131 |
| 6IN1 Crystal structure of the first bromodomain of BRD4 in complex with 18-Crown-6 Deposited 2018-10-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | LOC N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide × 1 O4B 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；4 M sodium formate, 0.1 M Tris-HCl pH 8.0
|
Resolution 1.50 Å R-free 0.188 |
| 6JI3 BRD4-BD1 bound with ligand 103 Deposited 2019-02-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
|
Not recorded | BW6 (3~{R})-4-cyclopropyl-1,3-dimethyl-6-(1~{H}-pyrrol-2-yl)-3~{H}-quinoxalin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；293 K；3.2-3.8 M NAFORMATE,10% GLYCEROL
|
Resolution 2.20 Å R-free 0.258 |
| 6JI4 brd4-bd1 bound with ligand 138 Deposited 2019-02-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
|
Not recorded | BOF (3R)-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroquinoxalin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；293 K；3.2-3.8 M NAFORMATE,10% GLYCEROL
|
Resolution 1.60 Å R-free 0.231 |
| 6JI5 brd4-bd1 bound with ligand 167 Deposited 2019-02-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
|
Not recorded | BQ0 (3R)-4-cyclopentyl-6-[1-(2,4-dimethylphenyl)-3-(4-methylpiperazine-1-carbonyl)-1H-1,2,4-triazol-5-yl]-1,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；293 K；3.2-3.8 M NAFORMATE,10% GLYCEROL
|
Resolution 2.00 Å R-free 0.262 |
| 6JJ3 BRD4 in complex with 138A Deposited 2019-02-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | BS6 2-methoxy-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；4.0M HCOONa
|
Resolution 1.72 Å R-free 0.305 |
| 6JJ5 BRD4 in complex with 259 Deposited 2019-02-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | C6X 3-((1-methyl-2-oxo-1,2,2a1,5a-tetrahydro-6H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-6-yl)methyl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；4.0M HCOONa
|
Resolution 1.20 Å R-free 0.203 |
| 6JJ6 BRD4 in complex with 500 Deposited 2019-02-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | C89 1-methyl-6-(3-(4-methylpiperazine-1-carbonyl)benzyl)-1,2a1,5a,6-tetrahydro-2H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；4.0M HCOONa
|
Resolution 1.40 Å R-free 0.201 |
| 6JJB BRD4 in complex with ZZM1 Deposited 2019-02-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | BT0 2-methoxy-N-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；4.0M HCOONa
|
Resolution 1.51 Å R-free 0.228 |
| 6KEC Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 4-ethoxy-5,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one Deposited 2019-07-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | D9C 4-ethoxy-5,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one × 1 FMT FORMIC ACID × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；287 K；6 M sodium formate, 10% glycerol
|
Resolution 1.35 Å R-free 0.201 |
| 6KED BRD4 Bromodomain1 with an inhibitor Deposited 2019-07-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：bromodomain 1
|
Not recorded | D7R 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；4M Sodium formate, 15% glycerol
|
Resolution 2.55 Å R-free 0.379 |
| 6KEE Crystal structure of BRD4 Bromodomain1 with an inhibitor Deposited 2019-07-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：bromodomain 1
|
Not recorded | D7U 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；4M Sodium Formate, 15% glycerol
|
Resolution 2.12 Å R-free 0.274 |
| 6KEF BRD4 Bromodomain1 with an inhibitor Deposited 2019-07-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：bromodomain 1
|
Not recorded | D7X N-[3-(8-methyl-1-oxidanylidene-2H-pyrrolo[1,2-a]pyrazin-6-yl)-4-phenoxy-phenyl]methanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289.15 K；4M Sodium Formate, 15% glycerol
|
Resolution 2.44 Å R-free 0.345 |
| 6KEG BRD4 Bromodomain1 with an inhibitor Deposited 2019-07-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：bromodomain 1
|
Not recorded | D89 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(ethylsulfonylmethyl)pyridin-3-yl]-8-methyl-4H-pyrrolo[1,2-a]pyrazin-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；4M sodium formate, 15% glycerol
|
Resolution 2.23 Å R-free 0.330 |
| 6KEH Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 6,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one Deposited 2019-07-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | FMT FORMIC ACID × 4 D6R 6,16-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；287 K；6 M Sodium formate, 10% Glycerol
|
Resolution 1.55 Å R-free 0.230 |
| 6KEI Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 16-methoxy-11-methyl-6-[(pyridin-2-yl)methoxy]-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one Deposited 2019-07-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | D6U 16-methoxy-11-methyl-6-[(pyridin-2-yl)methoxy]-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one × 1 FMT FORMIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；287 K；6 M Sodium formate, 10% Glycerol
|
Resolution 1.45 Å R-free 0.231 |
| 6KEJ Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 6-[2-(diethylamino)ethoxy]-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one Deposited 2019-07-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | D7F 6-[2-(diethylamino)ethoxy]-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one × 1 FMT FORMIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；287 K；6 M Sodium Formate, 10% Glycerol
|
Resolution 1.85 Å R-free 0.242 |
| 6KEK Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 6-hydroxy-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one Deposited 2019-07-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | FMT FORMIC ACID × 7 D7L 6-hydroxy-16-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,9,13(17),14-heptaen-12-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；287 K；6 M sodium formate, 10% glycerol
|
Resolution 1.55 Å R-free 0.232 |
| 6KO2 Crystal Structure of BRD4-Brmo2 in complex with H2A.ZK4acK7ac peptide Deposited 2019-08-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
351–457（107 aa）
Fragment：Bromo2 domain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.1M Amino acids, 0.1M Buffer System 3, 50% v/v Precipitant Mix 4 (morpheus)
|
Resolution 1.50 Å R-free 0.185 |
| 6LG4 crystal structure of the first bromodomain of human BRD4 in complex with compound BDF-1024 Deposited 2019-12-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | EC0 7-chloranyl-5-nitro-quinolin-8-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；10-15% glycerol, 4M sodium formate
|
Resolution 1.85 Å R-free 0.238 |
| 6LG5 Crystal Structure of the first bromodomain of human BRD4 in complex with compound BDF-1038 Deposited 2019-12-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | EC3 1-[(5-chloranyl-8-oxidanyl-quinolin-7-yl)methyl]pyrrolidin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；10-15% glycerol, 4M sodium formate
|
Resolution 1.83 Å R-free 0.202 |
| 6LG6 Crystal Structure of the first bromodomain of human BRD4 in complex with compound BDF-1021 Deposited 2019-12-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | EC9 N-[8-oxidanyl-4-(pyridin-2-ylamino)quinolin-2-yl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；10-15% glycerol, 4M sodium formate
|
Resolution 1.98 Å R-free 0.278 |
| 6LG7 Crystal Structure of the first bromodomain of human BRD4 in complex with compound BDF-2030 Deposited 2019-12-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | ECF 2-azanyl-6-fluoranyl-4-imidazol-1-yl-quinolin-8-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；10-15% glycerol, 4M sodium formate
|
Resolution 1.83 Å R-free 0.235 |
| 6LG8 crystal structure of the first bromodomain of human BRD4 in complex with compound BDF-2138 Deposited 2019-12-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | ECR 2-azanyl-5-fluoranyl-4-imidazol-1-yl-quinolin-8-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；10-15% glycerol, 4M sodium formate
|
Resolution 1.58 Å R-free 0.197 |
| 6LG9 crystal structure of the first bromodomain of human BRD4 in complex with compound BDF-2143 Deposited 2019-12-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | ECU 2-azanyl-7-bromanyl-4-imidazol-1-yl-quinolin-8-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；10-15% glycerol, 4M sodium formate
|
Resolution 1.81 Å R-free 0.243 |
| 6LIH BRD4 BD1 bound with compound 10 Deposited 2019-12-11 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
|
Not recorded | EDF (3~{R})-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3~{H}-quinoxalin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7；289 K；protein concentration 10 mg/ML, 2.8-3.8M sodium formate, 10% glycerol
|
Resolution 1.62 Å R-free 0.212 |
| 6LIM BRD4-BD1 bound with compound 40 Deposited 2019-12-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
|
Not recorded | EE9 (3~{R})-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7；289 K；10mg/ml, 2.8-3.8M sodium formate, glycerol 10%
|
Resolution 1.76 Å R-free 0.235 |
| 6MAU Crystal structure of human BRD4(1) in complex with CN210 (compound 19) Deposited 2018-08-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–170（127 aa）
|
Not recorded | JBS 1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；276 K；1.4 M Sodium/Potassium Phosphate pH 8.2
|
Resolution 2.11 Å R-free 0.253 |
| 6MH1 CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH HU-10, A 1,4,5-Trisubstituted Imidazole Analogue Deposited 2018-09-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：Bromo 1 domain, residues 44-168
|
Not recorded | JQP N-(3,5-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM, SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM HU-10
|
Resolution 1.60 Å R-free 0.202 |
| 6MH1 CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH HU-10, A 1,4,5-Trisubstituted Imidazole Analogue Deposited 2018-09-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：Bromo 1 domain, residues 44-168
|
Not recorded | JQP N-(3,5-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM, SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM HU-10
|
Resolution 1.60 Å R-free 0.202 |
| 6MH7 Crystal structure of the first bromodomain of human BRD4 in complex with SKT-68, a 1,4,5-trisubstituted imidazole analogue Deposited 2018-09-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | JQY N-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine × 1 DMS DIMETHYL SULFOXIDE × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 mg/mL BRD4, 5 mM HEPES, pH 7.5, 50 mM sodium chloride, 0.5 mM DTT, 50 mM Tris, pH 8.5, 0.1 M ammonium sulfate, 12.5% PEG3350, 10% DMSO, 1 mM SKT-68
|
Resolution 1.74 Å R-free 0.185 |
| 6MH7 Crystal structure of the first bromodomain of human BRD4 in complex with SKT-68, a 1,4,5-trisubstituted imidazole analogue Deposited 2018-09-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | JQY N-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；12.5 mg/mL BRD4, 5 mM HEPES, pH 7.5, 50 mM sodium chloride, 0.5 mM DTT, 50 mM Tris, pH 8.5, 0.1 M ammonium sulfate, 12.5% PEG3350, 10% DMSO, 1 mM SKT-68
|
Resolution 1.74 Å R-free 0.185 |
| 6MNL NMR solution structures of second bromodomain of BRD4 with FOXO3a peptide Deposited 2018-10-02 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
333–460（128 aa）
Fragment：Bromo 2 domain, residues 333-460
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 6.5；298 K；Pressure 1
NMR sample composition
100 mM sodium chloride, 10 mM sodium phosphate, 2 mM [U-100% 2H] DTT, 95% H2O/5% D2O | 95% H2O/5% D2O
NMR sample composition
100 mM sodium chloride, 10 mM sodium phosphate, 2 mM [U-100% 2H] DTT, 100% D2O | 100% D2O
|
Resolution not provided |
| 6P05 Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with compound 27 Deposited 2019-05-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | GOL GLYCEROL × 2 YF2 N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；16-18% PEG 4000, 0.1M Tris-HCl pH 8.5, 0.2M LiSO4
|
Resolution 1.54 Å R-free 0.180 |
| 6PRT Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 10 (methyl [(3R)-1-methyl-5-oxopyrrolidin-3-yl]acetate) Deposited 2019-07-11 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | OWA methyl [(3R)-1-methyl-5-oxopyrrolidin-3-yl]acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.2 M sodium nitrate, 35% PEG3350, 6% v/v ethylene glycol
|
Resolution 1.30 Å R-free 0.166 |
| 6PS9 Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 17 (5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one) Deposited 2019-07-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | Y17 5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.2 M sodium nitrate, 35% PEG3350, 6% v/v ethylene glycol
|
Resolution 1.21 Å R-free 0.164 |
| 6PSB Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 18 (5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one) Deposited 2019-07-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | Y18 5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.2 M sodium nitrate, 35% PEG3350, 6% v/v ethylene glycol
|
Resolution 1.59 Å R-free 0.209 |
| 6Q3Y Crystal structure of the first bromodomain of human BRD4 in complex with the inhibitor 16i Deposited 2018-12-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 5 HG5 (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；30% pentaerythritol ethoxylate 15/4, 0.05 ammonium sulfate, 0.1M bis-tris pH6.5
|
Resolution 1.20 Å R-free 0.176 |
| 6Q3Y Crystal structure of the first bromodomain of human BRD4 in complex with the inhibitor 16i Deposited 2018-12-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
42–168（127 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 HG5 (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；30% pentaerythritol ethoxylate 15/4, 0.05 ammonium sulfate, 0.1M bis-tris pH6.5
|
Resolution 1.20 Å R-free 0.176 |
| 6Q3Z Crystal structure of the first bromodomain of human BRD4 in complex with the inhibitor 16k Deposited 2018-12-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | HG8 (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；25% PEG3350, 0.2M ammonium sulfate, 0.1M bis-tris pH6.5
|
Resolution 2.00 Å R-free 0.231 |
| 6Q3Z Crystal structure of the first bromodomain of human BRD4 in complex with the inhibitor 16k Deposited 2018-12-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | HG8 (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；25% PEG3350, 0.2M ammonium sulfate, 0.1M bis-tris pH6.5
|
Resolution 2.00 Å R-free 0.231 |
| 6RWJ Crystal Structure of BRD4(1) bound to inhibitor BUG0 (6) Deposited 2019-06-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：FIRST BROMODOMAIN (UNP RESIDUES 44-168)
|
Not recorded | KLK ~{N},3-dimethyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；TRIS, PEG3350, NaCl
|
Resolution 1.40 Å R-free 0.181 |
| 6S25 Crystal Structure of the first bromodomain of BRD4 in complex with a benzodiazepine ligand Deposited 2019-06-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 KSZ ~{tert}-butyl ~{N}-[3-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]propyl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；20% PEG6000
10% ethylene glycol
0.2M lithium chloride
|
Resolution 1.10 Å R-free 0.145 |
| 6S4B Crystal Structure of BRD4(1) bound to inhibitor BUX1 (8) Deposited 2019-06-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | BU3 (R,R)-2,3-BUTANEDIOL × 1 KUH ~{N}-[5-(diethylsulfamoyl)-2-methoxy-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide × 1 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；PEG3350, NaCl, CaCl2, HEPES
|
Resolution 1.60 Å R-free 0.195 |
| 6S6K Crystal Structure of BRD4(1) bound to inhibitor BUX2 (9) Deposited 2019-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | KXK ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide × 1 BU3 (R,R)-2,3-BUTANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；HEPES, PEG3350, NaCl
|
Resolution 1.40 Å R-free 0.158 |
| 6SA2 Crystal Structure of BRD4(1) bound to inhibitor BUX3 (10) Deposited 2019-07-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | BU3 (R,R)-2,3-BUTANEDIOL × 2 L25 ~{N}-(2-methoxy-5-morpholin-4-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；MMW PEG, NaCl
|
Resolution 1.50 Å R-free 0.185 |
| 6SA3 Crystal Structure of BRD4(1) bound to inhibitor BUX4 (13) Deposited 2019-07-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | L2N ~{N}-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；NaCl, MMW PEG
|
Resolution 1.80 Å R-free 0.231 |
| 6SAH Crystal Structure of BRD4(1) bound to inhibitor BUX5 (11) Deposited 2019-07-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | L2W ~{N}-(2-methoxy-5-piperidin-1-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；Index D6, 0.1 M BIS-TRIS pH 5.5, 25% w/v Polyethylene glycol 3,350
|
Resolution 1.50 Å R-free 0.169 |
| 6SAJ Crystal Structure of BRD4(1) bound to inhibitor BUX6 (12) Deposited 2019-07-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | BU3 (R,R)-2,3-BUTANEDIOL × 3 L2Z ~{N}-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；HEPES, PEG3350
|
Resolution 1.50 Å R-free 0.180 |
| 6SB8 Crystal Structure of BRD4(1) bound to inhibitor BUX14 (7) Deposited 2019-07-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | L45 ~{N}-[5-(diethylsulfamoyl)-2-oxidanyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide × 1 BU3 (R,R)-2,3-BUTANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；NaCl, PEG3350, HEPES
|
Resolution 1.50 Å R-free 0.207 |
| 6SE4 Crystal Structure of the first bromodomain of human BRD4 in complex with (+)-JD1, an Organometallic BET Bromodomain Inhibitor Deposited 2019-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 L8W (+)-JD1 × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；60% MPD, 0.1M MIB pH 8.0
|
Resolution 1.38 Å R-free 0.179 |
| 6SIS Crystal structure of macrocyclic PROTAC 1 in complex with the second bromodomain of human Brd4 and pVHL:ElonginC:ElonginB Deposited 2019-08-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
333–460（128 aa）
|
Not recorded | LFE ~{N}-[(5~{S},7~{R},11~{S},23~{S})-11-~{tert}-butyl-34-(4-methyl-1,3-thiazol-5-yl)-7-oxidanyl-4,10,13-tris(oxidanylidene)-15,18,21,25,28,31-hexaoxa-3,9,12-triazatricyclo[30.4.0.0^{5,9}]hexatriaconta-1(32),33,35-trien-23-yl]-2-[(7~{S},9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；10% (w/v) PEG 8000, 0.1 M Tris-HCl (pH 7.5) and 0.1 M MgCl2
|
Resolution 3.50 Å R-free 0.247 |
| 6SIS Crystal structure of macrocyclic PROTAC 1 in complex with the second bromodomain of human Brd4 and pVHL:ElonginC:ElonginB Deposited 2019-08-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain E
333–460（128 aa）
|
Not recorded | LFE ~{N}-[(5~{S},7~{R},11~{S},23~{S})-11-~{tert}-butyl-34-(4-methyl-1,3-thiazol-5-yl)-7-oxidanyl-4,10,13-tris(oxidanylidene)-15,18,21,25,28,31-hexaoxa-3,9,12-triazatricyclo[30.4.0.0^{5,9}]hexatriaconta-1(32),33,35-trien-23-yl]-2-[(7~{S},9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；10% (w/v) PEG 8000, 0.1 M Tris-HCl (pH 7.5) and 0.1 M MgCl2
|
Resolution 3.50 Å R-free 0.247 |
| 6SWN N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH iBET-BD1 (GSK778) Deposited 2019-09-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | GLU GLUTAMIC ACID × 1 LWB 4-[2-(methoxymethyl)-1-[(1~{R})-1-phenylethyl]-8-[[(3~{S})-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；20% PEG3350, 0.2M NaI, 0.1M BTP, 20C
|
Resolution 1.28 Å R-free 0.212 |
| 6SWQ N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH iBET-BD2 (GSK046) Deposited 2019-09-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 LW5 4-acetamido-3-fluoranyl-~{N}-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethoxy]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；25%w/v PEG1500, 0.1M SPG buffer, pH 6
|
Resolution 1.60 Å R-free 0.184 |
| 6TPX N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1-((1-acetylpiperidin-4-yl)methyl)-2-(4-hydroxy-3,5-dimethylphenyl)-N-methyl-1H-benzo[d]imidazole-5-carboxamide Deposited 2019-12-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | NUW 2-(3,5-dimethyl-4-oxidanyl-phenyl)-1-[(1-ethanoylpiperidin-4-yl)methyl]-~{N}-methyl-benzimidazole-5-carboxamide × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；20% PEG6000, 0.2M NH4Cl, 0.1M tris pH8
|
Resolution 1.48 Å R-free 0.181 |
| 6TPY N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-dimethyl-5-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one Deposited 2019-12-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 NUB 1,3-dimethyl-5-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]pyridin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M BTP pH8.5, 20% PEG3350
|
Resolution 1.80 Å R-free 0.255 |
| 6TPZ N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one Deposited 2019-12-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 NV2 5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；of 0.1 PCTP pH 8.0, 25% v/v PEG1500
|
Resolution 1.30 Å R-free 0.218 |
| 6U0D Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor ZL0590 Deposited 2019-08-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 POJ N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；100 mM HEPES, 15% PEG 3350 at pH 7.5
|
Resolution 1.43 Å R-free 0.223 |
| 6U6K BRD4-BD1 in complex with the cyclic peptide 3.1_3 Deposited 2019-08-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
42–168（127 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M MMT 7.0 25 % w/v PEG 1500
|
Resolution 1.70 Å R-free 0.218 |
| 6U6L BRD4-BD2 in complex with the cyclic peptide 3.1_2 Deposited 2019-08-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
347–464（118 aa）
|
Not recorded | NH2 AMINO GROUP × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.2 M sodium chloride, 0.1 M HEPES pH 7.5, 25% w/v PEG3350
|
Resolution 2.60 Å R-free 0.242 |
| 6U72 BRD4-BD1 in complex with the cyclic peptide 3.1_2_AcK5toA Deposited 2019-08-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
42–168（127 aa）
Chain B
42–168（127 aa）
|
Not recorded | NH2 AMINO GROUP × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；5% v/v (+/-)-2-Methyl-2,4-pentanediol, 0.1 M HEPES pH 7.5, 10% w/v Polyethylene glycol 10,000
|
Resolution 2.30 Å R-free 0.266 |
| 6U74 BRD4-BD1 in complex with the cyclic peptide 3.1_2 Deposited 2019-08-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
42–168（127 aa）
Chain C
42–168（127 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.2 M Sodium malonate dibasic monohydrate, 0.1 M Bis-Tris propane 7.5, 20 % w/v PEG 3350
|
Resolution 1.85 Å R-free 0.323 |
| 6U74 BRD4-BD1 in complex with the cyclic peptide 3.1_2 Deposited 2019-08-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain B
42–168（127 aa）
Chain D
42–168（127 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.2 M Sodium malonate dibasic monohydrate, 0.1 M Bis-Tris propane 7.5, 20 % w/v PEG 3350
|
Resolution 1.85 Å R-free 0.323 |
| 6U8G BRD4-BD2 in complex with the cyclic peptide 3.1_2_AcK7toA Deposited 2019-09-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
42–168（127 aa）
Chain C
42–168（127 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；1.0 M Ammonium sulfate, 0.1 M BIS-Tris pH 5.5, 1 % w/v PEG 3350
|
Resolution 2.60 Å R-free 0.296 |
| 6U8G BRD4-BD2 in complex with the cyclic peptide 3.1_2_AcK7toA Deposited 2019-09-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain B
42–168（127 aa）
Chain D
42–168（127 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；1.0 M Ammonium sulfate, 0.1 M BIS-Tris pH 5.5, 1 % w/v PEG 3350
|
Resolution 2.60 Å R-free 0.296 |
| 6U8I BRD4-BD2 in complex with the cyclic peptide 3.2_2 Deposited 2019-09-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
347–464（118 aa）
|
Not recorded | NH2 AMINO GROUP × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.2 M Sodium iodide, 0.1 M Bis-Tris propane 7.5, 20 % w/v PEG 3350
|
Resolution 2.50 Å R-free 0.239 |
| 6U8M BRD4-BD1 in complex with the cyclic peptide 3.2_1 Deposited 2019-09-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
42–168（127 aa）
Chain B
42–168（127 aa）
|
Not recorded | NH2 AMINO GROUP × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；2% v/v 1,4-Dioxane, 0.1 M Tris pH 8.0, 15% w/v Polyethylene glycol 3,350
|
Resolution 1.95 Å R-free 0.200 |
| 6ULS BRD4-BD1 in complex with the a diacetylated-E2F1 peptide Deposited 2019-10-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
42–168（127 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；0.1 M MMT pH 7.0, 25%
w/v PEG 1500
|
Resolution 1.50 Å R-free 0.204 |
| 6ULV BRD4-BD1 in complex with the cyclic peptide 4.2_1 Deposited 2019-10-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
42–168（127 aa）
Fragment：first bromodomain
Chain C
42–168（127 aa）
Fragment：first bromodomain
|
Not recorded | IOD IODIDE ION × 4 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；Sodium Iodide (150-250mM), PEG 3350 (15-25%) and 100mM Bis Tris Propane
|
Resolution 2.20 Å R-free 0.238 |
| 6ULV BRD4-BD1 in complex with the cyclic peptide 4.2_1 Deposited 2019-10-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain B
42–168（127 aa）
Fragment：first bromodomain
Chain D
42–168（127 aa）
Fragment：first bromodomain
|
Not recorded | IOD IODIDE ION × 3 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；Sodium Iodide (150-250mM), PEG 3350 (15-25%) and 100mM Bis Tris Propane
|
Resolution 2.20 Å R-free 0.238 |
| 6UVJ Cocrystal of BRD4(D1) with a methyl carbamate thiazepane inhibitor Deposited 2019-11-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 DMS DIMETHYL SULFOXIDE × 1 QJ1 methyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；295 K；0.1 M bis-tris propane, 20 % PEG 3350
|
Resolution 1.38 Å R-free 0.197 |
| 6UVM Cocrystal of BRD4(D1) with a methyl carbamate thiazepane inhibitor Deposited 2019-11-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | QJA 1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；295 K；0.1 M bis-tris propane, 20% ethylene glycol, and 20% PEG3350
|
Resolution 1.51 Å R-free 0.218 |
| 6UWU Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor ZL0516 Deposited 2019-11-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 5 QKP 2-{4-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl}-5,7-dimethoxy-4H-1-benzopyran-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；100 mM sodium sulfate, 10% (v/v) ethylene glycol and 18% (w/v) PEG 3350
|
Resolution 2.00 Å R-free 0.261 |
| 6UWX Cocrystal of BRD4(D1) with a ethyl carbamate thiazepane inhibitor Deposited 2019-11-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 QKD ethyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；295 K；0.1 M bis-tris propane, 20 % PEG 3350
|
Resolution 1.31 Å R-free 0.192 |
| 6V0U Crystal structure of the first bromodomain (BD1) of human BRD4 bound to bromosporine Deposited 2019-11-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | BMF Bromosporine × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M (NH4)2SO4, 0.1 M Tris (pH 8.5), and 25% PEG 3350
|
Resolution 1.40 Å R-free 0.185 |
| 6V1K Crystal structure of the first bromodomain (BD1) of human BRD4 bound to BI7273 Deposited 2019-11-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | 5SW 4-[4-[(dimethylamino)methyl]-3,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one × 1 EDO 1,2-ETHANEDIOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M (NH4)2SO4, 0.1 M Tris (pH 8.5), and 25% PEG 3350
|
Resolution 1.75 Å R-free 0.214 |
| 6V1L Crystal structure of the first bromodomain (BD1) of human BRD4 bound to BI9564 Deposited 2019-11-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | 5U6 4-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M (NH4)2SO4, 0.1 M Tris (pH 8.5), and 25% PEG 3350
|
Resolution 2.10 Å R-free 0.224 |
| 6V1U Crystal structure of the first bromodomain (BD1) of human BRD4 bound to TP-472 Deposited 2019-11-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | QMG 3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M (NH4)2SO4, 0.1 M Tris (pH 8.5), and 25% PEG 3350
|
Resolution 1.73 Å R-free 0.200 |
| 6VIW BRD4_Bromodomain1 complex with pyrrolopyridone compound 18 Deposited 2020-01-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
57–168（112 aa）
Fragment：Bromodomain 1
|
Not recorded | QYV 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；290 K；2.0 M Na Formate, 0.1M Tris pH 8.5
|
Resolution 2.43 Å R-free 0.232 |
| 6VIW BRD4_Bromodomain1 complex with pyrrolopyridone compound 18 Deposited 2020-01-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
57–168（112 aa）
Fragment：Bromodomain 1
|
Not recorded | QYV 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；290 K；2.0 M Na Formate, 0.1M Tris pH 8.5
|
Resolution 2.43 Å R-free 0.232 |
| 6VIW BRD4_Bromodomain1 complex with pyrrolopyridone compound 18 Deposited 2020-01-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
57–168（112 aa）
Fragment：Bromodomain 1
|
Not recorded | QYV 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；290 K；2.0 M Na Formate, 0.1M Tris pH 8.5
|
Resolution 2.43 Å R-free 0.232 |
| 6VIX BRD4_Bromodomain2 complex with pyrrolopyridone compound 18 Deposited 2020-01-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：Bromodomain 2
|
Not recorded | QYV 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；290 K；25% PEG 3350, 0.2M AmSO4, 0.1M Na Cacodylate, pH 5.5
|
Resolution 2.12 Å R-free 0.230 |
| 6VIX BRD4_Bromodomain2 complex with pyrrolopyridone compound 18 Deposited 2020-01-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
352–457（106 aa）
Fragment：Bromodomain 2
|
Not recorded | QYV 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；290 K；25% PEG 3350, 0.2M AmSO4, 0.1M Na Cacodylate, pH 5.5
|
Resolution 2.12 Å R-free 0.230 |
| 6VIX BRD4_Bromodomain2 complex with pyrrolopyridone compound 18 Deposited 2020-01-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
352–457（106 aa）
Fragment：Bromodomain 2
|
Not recorded | QYV 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；290 K；25% PEG 3350, 0.2M AmSO4, 0.1M Na Cacodylate, pH 5.5
|
Resolution 2.12 Å R-free 0.230 |
| 6VIX BRD4_Bromodomain2 complex with pyrrolopyridone compound 18 Deposited 2020-01-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
352–457（106 aa）
Fragment：Bromodomain 2
|
Not recorded | QYV 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；290 K；25% PEG 3350, 0.2M AmSO4, 0.1M Na Cacodylate, pH 5.5
|
Resolution 2.12 Å R-free 0.230 |
| 6VIZ BRD4_Bromodomain1 complex with pyrrolopyridone compound 27 Deposited 2020-01-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
57–168（112 aa）
Fragment：Bromodomain 1
|
Not recorded | QYY 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；290 K；2.0M Na Formate, 0.1M Bis-Tris Propane, pH 7.0
|
Resolution 2.39 Å R-free 0.217 |
| 6VIZ BRD4_Bromodomain1 complex with pyrrolopyridone compound 27 Deposited 2020-01-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
57–168（112 aa）
Fragment：Bromodomain 1
|
Not recorded | QYY 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；290 K；2.0M Na Formate, 0.1M Bis-Tris Propane, pH 7.0
|
Resolution 2.39 Å R-free 0.217 |
| 6VIZ BRD4_Bromodomain1 complex with pyrrolopyridone compound 27 Deposited 2020-01-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
57–168（112 aa）
Fragment：Bromodomain 1
|
Not recorded | QYY 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；290 K；2.0M Na Formate, 0.1M Bis-Tris Propane, pH 7.0
|
Resolution 2.39 Å R-free 0.217 |
| 6VUB Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 5 (1-methyl-4-phenylpyrrolidin-2-one) Deposited 2020-02-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：bromodomain 1 (UNP residues 44-168)
|
Not recorded | RLG (4R)-1-methyl-4-phenylpyrrolidin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.2 M sodium nitrate, 35% PEG3350, 6% v/v ethylene glycol
|
Resolution 1.50 Å R-free 0.177 |
| 6VUC Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7b (1-methyl-4-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin-2-one) Deposited 2020-02-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：bromodomain 1 (UNP residues 44-168)
|
Not recorded | RLS (4R)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.2 M sodium nitrate, 35% PEG3350, 6% v/v ethylene glycol
|
Resolution 1.55 Å R-free 0.211 |
| 6VUF Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7h (4-(1-methyl-5-oxopyrrolidin-3-yl)-N-propylbenzenesulfonamide) Deposited 2020-02-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：bromodomain 1 (UNP residues 44-168)
|
Not recorded | RLV 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-N-propylbenzene-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.2 M sodium nitrate, 35% PEG3350, 6% v/v ethylene glycol
|
Resolution 1.59 Å R-free 0.269 |
| 6VUF Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7h (4-(1-methyl-5-oxopyrrolidin-3-yl)-N-propylbenzenesulfonamide) Deposited 2020-02-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：bromodomain 1 (UNP residues 44-168)
|
Not recorded | RLV 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-N-propylbenzene-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.2 M sodium nitrate, 35% PEG3350, 6% v/v ethylene glycol
|
Resolution 1.59 Å R-free 0.269 |
| 6VUJ Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 15c (N,N-diethyl-3',4'-dimethoxy-6-(1-methyl-5-oxopyrrolidin-3-yl)-[1,1'-biphenyl]-3-sulfonamide) Deposited 2020-02-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：bromodomain 1 (UNP residues 44-168)
|
Not recorded | NO3 NITRATE ION × 1 RLY N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.2 M sodium nitrate, 35% PEG3350, 6% v/v ethylene glycol
|
Resolution 1.48 Å R-free 0.208 |
| 6WGX Cocrystal of BRD4(D1) with a selective inhibitor Deposited 2020-04-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 4 U0D 4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；NaI, pH 8.5, Bis-Tris propane, 20% (v/v) PEG 3350, ethylene glycol
|
Resolution 1.53 Å R-free 0.181 |
| 6WGX Cocrystal of BRD4(D1) with a selective inhibitor Deposited 2020-04-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 U0D 4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；NaI, pH 8.5, Bis-Tris propane, 20% (v/v) PEG 3350, ethylene glycol
|
Resolution 1.53 Å R-free 0.181 |
| 6WVX Crystal structure of the first bromodomain of human BRD4 with benzodiazepine inhibitor Deposited 2020-05-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | UDV 6'-(4-chlorophenyl)-1'-methyl-8'-(1-methyl-1H-pyrazol-4-yl)spiro[cyclopropane-1,4'-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine] × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.18 M Triammonium Citrate, 20% (w/v) PEG 3350
|
Resolution 1.55 Å R-free 0.246 |
| 6WVX Crystal structure of the first bromodomain of human BRD4 with benzodiazepine inhibitor Deposited 2020-05-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | UDV 6'-(4-chlorophenyl)-1'-methyl-8'-(1-methyl-1H-pyrazol-4-yl)spiro[cyclopropane-1,4'-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine] × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.18 M Triammonium Citrate, 20% (w/v) PEG 3350
|
Resolution 1.55 Å R-free 0.246 |
| 6WW8 BRD4 Bromodomain 1 in complex with triple CDK4/6-PI3K-BET inhibitor Deposited 2020-05-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
43–180（138 aa）
|
Not recorded | YR0 7-cyclopentyl-N,N-dimethyl-2-({4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；100 mM Tris pH 8.5, 25%(w/v) PEG 3350, and 200 mM NH4Cl
|
Resolution 2.30 Å R-free 0.235 |
| 6X7B BRD4 Bromodomain 1 in complex with multi-action inhibitor SRX3212P Deposited 2020-05-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–176（133 aa）
|
Not recorded | ZVP 7-[7-oxo-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；25% PEG 3350, 0.2 M NH4Cl, 0.1 M Tris pH 8.5
|
Resolution 1.95 Å R-free 0.221 |
| 6X7B BRD4 Bromodomain 1 in complex with multi-action inhibitor SRX3212P Deposited 2020-05-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–176（133 aa）
|
Not recorded | ZVP 7-[7-oxo-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；25% PEG 3350, 0.2 M NH4Cl, 0.1 M Tris pH 8.5
|
Resolution 1.95 Å R-free 0.221 |
| 6X7C BRD4 Bromodomain 1 in complex with multi-action inhibitor SRX3212 Deposited 2020-05-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–176（133 aa）
|
Not recorded | KV9 7-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；40% PEG 3350, 0.2 M Pottassium thiocyanate pH 7.5, and 4% 1,1,1,3,3,3-Hexafluoro-2-propanol
|
Resolution 2.70 Å R-free 0.257 |
| 6X7D BRD4 Bromodomain 1 in complex with multi-action inhibitor SF2523P Deposited 2020-05-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–176（133 aa）
|
Not recorded | UT4 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-7-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；2.5 M Ammonium Sulfate and 0.1 M Tris pH 8.5
|
Resolution 2.50 Å R-free 0.267 |
| 6X7D BRD4 Bromodomain 1 in complex with multi-action inhibitor SF2523P Deposited 2020-05-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–176（133 aa）
|
Not recorded | UT4 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-7-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；2.5 M Ammonium Sulfate and 0.1 M Tris pH 8.5
|
Resolution 2.50 Å R-free 0.267 |
| 6XUZ CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 4 Deposited 2020-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | O1W 6-[1-[(2~{S})-1-methoxypropan-2-yl]-6-[(3~{S})-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；29% PEG 3350, 0.2 M disodium malonate, 0.1 M HEPES
|
Resolution 1.07 Å R-free 0.201 |
| 6XV3 CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 3 Deposited 2020-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | O2B 3-methyl-6-[6-[(3~{S})-3-methylmorpholin-4-yl]-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；29 % PEG 3350, 0.2 M disodium malonate, 0.1 M HEPES
|
Resolution 1.47 Å R-free 0.290 |
| 6XV3 CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 3 Deposited 2020-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | O2B 3-methyl-6-[6-[(3~{S})-3-methylmorpholin-4-yl]-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；29 % PEG 3350, 0.2 M disodium malonate, 0.1 M HEPES
|
Resolution 1.47 Å R-free 0.290 |
| 6XV3 CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 3 Deposited 2020-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
44–168（125 aa）
|
Not recorded | O2B 3-methyl-6-[6-[(3~{S})-3-methylmorpholin-4-yl]-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；29 % PEG 3350, 0.2 M disodium malonate, 0.1 M HEPES
|
Resolution 1.47 Å R-free 0.290 |
| 6XV3 CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 3 Deposited 2020-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
44–168（125 aa）
|
Not recorded | O2B 3-methyl-6-[6-[(3~{S})-3-methylmorpholin-4-yl]-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；29 % PEG 3350, 0.2 M disodium malonate, 0.1 M HEPES
|
Resolution 1.47 Å R-free 0.290 |
| 6XV7 CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 2 Deposited 2020-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 O2Q ~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N},3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；29 % PEG 3350, 0.2 M disodium malonate, 0.1 M HEPES
|
Resolution 1.67 Å R-free 0.203 |
| 6XVC CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 1 Deposited 2020-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 O32 (4~{R})-4-[(1~{R})-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；29 % PEG 3350, 0.2 M disodium malonate, 0.1 M HEPES
|
Resolution 1.10 Å R-free 0.198 |
| 6YIN Crystal structure of the first bromodomain of BRD4 in complex with a benzo-diazepine ligand Deposited 2020-04-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | OS8 (4~{R})-~{N}-[3-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)propyl]-4-methyl-2-oxidanylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；30% PEG1000
0.1M MIB pH 7.0
|
Resolution 1.53 Å R-free 0.245 |
| 6YQN Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW9 Deposited 2020-04-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 P8T ~{N}-(2-aminophenyl)-4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]t rideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein solution: 10 mg/ml in 10 mM HEPES, pH 7.5, 150 mM NaCl, 0.5 mM TCEP, and 5% glycerol. 50 mM stock solution of TW12 in DMSO added to give a final inhibitor concentration 1.5 mM.
Reservoir buffer: 24% PEG 3350, 0.1 M sodium formate, 15% ethylene glycol and 0.1 M bis-Tris-propane pH 7.3.
Ratio protein/reservoir solution = 2:1
|
Resolution 1.05 Å R-free 0.176 |
| 6YQO Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW12 Deposited 2020-04-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 P8Q (S)-N1-(4-(2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamido)phenyl)-N8-hydroxyoctanediamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein solution: 10 mg/ml in 10 mM HEPES, pH 7.5, 150 mM NaCl, 0.5 mM TCEP, and 5% glycerol. 50 mM stock solution of TW12 in DMSO added to give a final inhibitor concentration 1.5 mM.
Reservoir buffer: 24% PEG 3350, 0.1 M sodium formate, 15% ethylene glycol and 0.1 M bis-Tris-propane pH 7.3.
Ratio protein/reservoir solution = 2:1
|
Resolution 1.07 Å R-free 0.174 |
| 6YQP Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW22 Deposited 2020-04-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 P8N (~{E})-3-[4-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6 ),4,7,10,12-pentaen-9-yl]ethanoylamino]methyl]phenyl]-~{N}-oxidanyl-prop-2-enamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein solution: 10 mg/ml in 10 mM HEPES, pH 7.5, 150 mM NaCl, 0.5 mM TCEP, and 5% glycerol. 50 mM stock solution of TW22 in DMSO added to give a final inhibitor concentration 1.5 mM.
Reservoir buffer: 24% PEG 3350, 0.2 M sodium formate, 15 % ethylene glycol and 0.1 M bis-Tris-propane pH 7.9
|
Resolution 1.25 Å R-free 0.193 |
| 6YQZ N-terminal domain of BRD4 with biphenyl-methyamino-dimethylpyridazinone Deposited 2020-04-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | P8W 2,4-dimethyl-5-[(2-phenylphenyl)methylamino]pyridazin-3-one × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；20%w/v PEG 3350, 0.2M sodium sulphate,0.1M bis-tris-propane (pH 6.5)
|
Resolution 1.39 Å R-free 0.204 |
| 6Z7G N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide Deposited 2020-05-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | QB5 N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.2M BTP pH 6.5, 20% PEG3350, 0.2M NaKtartrate
|
Resolution 1.59 Å R-free 0.218 |
| 6Z7L N-TERMINAL BROMODOMAIN OF HUMAN BRD4 with GSK789 Deposited 2020-05-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | QAN (3~{R},4~{R})-~{N}-cyclohexyl-4-[[5-(furan-2-yl)-3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl]amino]-1-methyl-piperidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1M MES pH 6.5, 15% v/v PEG400
|
Resolution 1.62 Å R-free 0.225 |
| 6Z7M N-TERMINAL BROMODOMAIN OF HUMAN BRD4 (3R,4R)-N-cyclohexyl-4-((3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)amino)piperidine-3-carboxamide Deposited 2020-05-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | QAZ (3R,4R)-N-cyclohexyl-4-((3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)amino)piperidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1M Hepes pH 7.0, 5% MgCl2, 20% PEG6K
|
Resolution 1.26 Å R-free 0.214 |
| 6ZB3 N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH GSK620 Deposited 2020-06-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 1PE PENTAETHYLENE GLYCOL × 1 QCZ ~{N}5-cyclopropyl-~{N}3-methyl-2-oxidanylidene-1-(phenylmethyl)pyridine-3,5-dicarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；30%w/v PEG3350, 0.1M NaAc, 0.1M MES, pH 6.5
|
Resolution 1.42 Å R-free 0.182 |
| 6ZCI Crystal structure of BRD4-BD1 in complex with NVS-BET-1 Deposited 2020-06-11 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | QFN (4~{R})-4-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)-3-methyl-4~{H}-pyrrolo[3,4-c]pyrazol-6-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；20% PEG 3350, 200 mM Sodium Malonate pH 5.0
|
Resolution 1.98 Å R-free 0.274 |
| 6ZED CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX with compound F1 Deposited 2020-06-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | QGN 4,5-dimethyl-1~{H}-pyrazolo[3,4-c]pyridazin-3-amine × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；0.1M bis-tris-propane pH 6.5, 20% PEG3350, 0.2M sodium fluoride, 10% ethylene glycol
|
Resolution 1.08 Å R-free 0.143 |
| 6ZEL CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX with compound F5 Deposited 2020-06-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 QGQ 3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；0.1M bis-tris-propane pH 7.9, 20% PEG3350, 0.2M sodium fluoride, 10% ethylene glycol
|
Resolution 1.12 Å R-free 0.147 |
| 6ZF9 CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX with compound SSR4 Deposited 2020-06-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 QHE 3-ethyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；20% w/v MMW PgSm, 100mM MES pH 6, 150 mM Ammonium nitrate, 5% ethylene glycol
|
Resolution 1.20 Å R-free 0.148 |
| 7A9U N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 3-(3-(but-3-yn-1-yl)-3H-diazirin-3-yl)-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide Deposited 2020-09-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | R5W 3-(3-(but-3-yn-1-yl)-3H-diazirin-3-yl)-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；20% PEG 3350 0.2M NaBr
|
Resolution 1.44 Å R-free 0.210 |
| 7AJN Crystal Structure of the first bromodomain of BRD4 in complex with a BzD ligand Deposited 2020-09-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | RGW ~{N}-(1-adamantylmethyl)-2-[(7~{R},9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；30% PEG1000
0.1M MIB pH 7.0
|
Resolution 1.48 Å R-free 0.190 |
| 7AQT NMR2 structure of BRD4-BD2 in complex with iBET-762 Deposited 2020-10-23 | Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
351–459（109 aa）
Fragment：BRD4-BD2
|
Not recorded | EAM 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide × 1 |
SOLUTION NMR
NMR measurement conditions
pH 6.7；298 K；Ionic strength (raw mmCIF value) 150；Pressure 1
NMR sample composition
350 uM U-[12C,2H],U-15N,[13C,1H]-Ile-d1, [13C,1H]-Leu-d1/2, [13C,1H]-Val-g1/2 ILV-BRD4-BD2, 50 mM Na2HPO4, 500 uM [U-2H] TCEP, 420 uM iBET-762, 100 % [U-2H] D2O, 100% D2O | 100% D2O
|
Resolution not provided |
| 7AXR Crystal structure of BRD4(1) bound to the dual BET-HDAC inhibitor LSH24 Deposited 2020-11-10 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | S7T 4-acetyl-3-ethyl-N-(3-(3-(hydroxyamino)-3-oxopropyl)phenyl)-5-methyl-1H-pyrrole-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；35% Tacsimate pH 7.0
|
Resolution 1.50 Å R-free 0.227 |
| 7B1T Crystal structure of BRD4(1) in complex with the inhibitor MPM6 Deposited 2020-11-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | SOK 3-(5-azanyl-2-chloranyl-phenyl)-1-methyl-4,7-dihydro-2~{H}-cyclohepta[c]pyrrol-8-one × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；HEPES, Sodium citrate tribasic dihydrate
|
Resolution 1.92 Å R-free 0.189 |
| 7C2Z Bromodomain-containing 4 BD1 in complex with 3',4',7,8-Tetrahydroxyflavone Deposited 2020-05-10 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：BD1 domain
|
Not recorded | SQH 2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)chromen-4-one × 1 FMT FORMIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；4.0M Sodium Formate
|
Resolution 1.30 Å R-free 0.193 |
| 7C6P Bromodomain-containing 4 BD2 in complex with 3',4',7,8- Tetrahydroxyflavonoid Deposited 2020-05-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
|
Not recorded | SQH 2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)chromen-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；295 K；2. 20 % v/v Polyethylene glycol monomethyl ether 2000, 100 mM Tris PH8.5, 200 mM Trimethylamine N-oxide, 295K
|
Resolution 1.73 Å R-free 0.222 |
| 7DHS Crystal Structure Analysis of the BRD4 Deposited 2020-11-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
44–168（125 aa）
Chain B
44–168（125 aa）
|
Not recorded | H8C 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R)-1-phenylethyl]benzo[cd]indol-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；0.1M HEPES, 0.2M NaNO3, 10% ethylene glycol, 20% PEG 3350, pH 6.5
|
Resolution 1.76 Å R-free 0.253 |
| 7EHW BRD4-BD1 in complex with LT-642-602 Deposited 2021-03-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | J4O 1-[4-ethyl-2-methyl-5-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyrrol-3-yl]ethanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；4 M sodium formate
|
Resolution 1.65 Å R-free 0.246 |
| 7EHY BRD4-BD1 in complex with LT-448-138 Deposited 2021-03-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | YD8 1-[2,4-dimethyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；4 M sodium formate
|
Resolution 1.51 Å R-free 0.207 |
| 7EIG BRD4-BD1 in complex with LT-730-903 Deposited 2021-03-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | N03 1-[5-(5-azanyl-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；4 M sodium formate
|
Resolution 1.30 Å R-free 0.202 |
| 7EIK RD4-BD1 in complex with LT-872-297 Deposited 2021-03-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | J4R 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-(1-methylpyrazol-4-yl)-1H-pyrrol-3-yl]ethanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；4 M sodium formate
|
Resolution 1.70 Å R-free 0.258 |
| 7EIL BRD4-BD1 in complex with LT-909-110 Deposited 2021-03-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | 909 N-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]phenyl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；4M sodium formate
|
Resolution 1.70 Å R-free 0.212 |
| 7FH2 Crystal structure of the first bromodomain of BRD4 in complex with 16D10 Deposited 2021-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | 4JI N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-4,5-dimethoxy-phenyl]ethyl]ethanamide × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；13.4 mg/mL BRD4-BD1, 0.5 mM 16D10, 20% PEG 3350, 0.1 M Bis-Tris pH 6.5, 0.2 M ammonium sulfate
|
Resolution 2.49 Å R-free 0.292 |
| 7FH2 Crystal structure of the first bromodomain of BRD4 in complex with 16D10 Deposited 2021-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
42–168（127 aa）
|
Not recorded | 4JI N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-4,5-dimethoxy-phenyl]ethyl]ethanamide × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；13.4 mg/mL BRD4-BD1, 0.5 mM 16D10, 20% PEG 3350, 0.1 M Bis-Tris pH 6.5, 0.2 M ammonium sulfate
|
Resolution 2.49 Å R-free 0.292 |
| 7FH2 Crystal structure of the first bromodomain of BRD4 in complex with 16D10 Deposited 2021-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
42–168（127 aa）
|
Not recorded | CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；13.4 mg/mL BRD4-BD1, 0.5 mM 16D10, 20% PEG 3350, 0.1 M Bis-Tris pH 6.5, 0.2 M ammonium sulfate
|
Resolution 2.49 Å R-free 0.292 |
| 7FH2 Crystal structure of the first bromodomain of BRD4 in complex with 16D10 Deposited 2021-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
42–168（127 aa）
|
Not recorded | 4JI N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-4,5-dimethoxy-phenyl]ethyl]ethanamide × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；13.4 mg/mL BRD4-BD1, 0.5 mM 16D10, 20% PEG 3350, 0.1 M Bis-Tris pH 6.5, 0.2 M ammonium sulfate
|
Resolution 2.49 Å R-free 0.292 |
| 7JKW Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with ZN1-99 Deposited 2020-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | VCV N-(6-{5-[(azetidin-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridin-3-yl}-1-[1,1-di(pyridin-2-yl)ethyl]-1H-indol-4-yl)ethanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.2M LiSO4, 0.1M Tris-HCl pH 8.5, 16-20% PEG 4000
|
Resolution 1.20 Å R-free 0.185 |
| 7JKX Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with YF3-6 Deposited 2020-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | Y36 N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-oxo-1,6-dihydropyridin-3-yl]-1H-indol-4-yl}ethanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.2M LiSO4, 0.1M Tris-HCl pH 8.5, 16-20% PEG 4000
|
Resolution 1.20 Å R-free 0.209 |
| 7JKY Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with YF3-126 Deposited 2020-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | YF6 N-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1H-indol-4-yl)ethanesulfonamide × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.2M LiSO4, 0.1M Tris-HCl pH 8.5, 16-20% PEG 4000
|
Resolution 1.16 Å R-free 0.176 |
| 7JKZ Bromodomain-containing protein 4 (BRD4) bromodomain 2 (BD2) complexed with YF3-126 Deposited 2020-07-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
333–460（128 aa）
|
Not recorded | YF6 N-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1H-indol-4-yl)ethanesulfonamide × 1 EDO 1,2-ETHANEDIOL × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；290 K；0.2 M (NH4)2SO4, 0.1M Na cacodylate pH 6.5, 30% PEG 8000
|
Resolution 2.49 Å R-free 0.212 |
| 7K6G Crystal structure of the first bromodomain (BD1) of human BRD4 bound to ERK5-IN-1 Deposited 2020-09-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | VYJ 11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one × 3 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；0.2 M Ammonium sulphate, 0.1 M Tris (pH 8.5), 25 % w/v PEG 3,350
|
Resolution 1.70 Å R-free 0.204 |
| 7K6G Crystal structure of the first bromodomain (BD1) of human BRD4 bound to ERK5-IN-1 Deposited 2020-09-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | VYJ 11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；0.2 M Ammonium sulphate, 0.1 M Tris (pH 8.5), 25 % w/v PEG 3,350
|
Resolution 1.70 Å R-free 0.204 |
| 7K6H Crystal structure of the first bromodomain (BD1) of human BRD4 bound to XMD8-92 Deposited 2020-09-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | 4WG 2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 30% w/v Polyethylene glycol 4,000
|
Resolution 1.50 Å R-free 0.190 |
| 7KHH Ternary complex of VHL/BRD4-BD1/Compound9 (4-(3,5-difluoropyridin-2-yl)-N-(11-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-11-oxoundecyl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxamide) Deposited 2020-10-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain D
44–168（125 aa）
|
Not recorded | WEP N-[11-({7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carbonyl}amino)undecanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 8；291 K；18% w/v PEG 8K, 10% v/v PEG 200, 0.1 M BIS-TRIS propane pH 9.0
|
Resolution 2.28 Å R-free 0.229 |
| 7KHL BRD4-BD1 Compound6 (methyl 4-(3,5-difluoropyridin-2-yl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxylate) Deposited 2020-10-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | WEM methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 8；291 K；14% w/v PEG 4K, 0.1 M Tris-HCl pH 8
|
Resolution 1.29 Å R-free 0.225 |
| 7KHL BRD4-BD1 Compound6 (methyl 4-(3,5-difluoropyridin-2-yl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxylate) Deposited 2020-10-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 8；291 K；14% w/v PEG 4K, 0.1 M Tris-HCl pH 8
|
Resolution 1.29 Å R-free 0.225 |
| 7KO0 Crystal structure of the second bromodomain (BD2) of human BRD4 bound to SG3-179 Deposited 2020-11-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
349–460（112 aa）
|
Not recorded | 5W2 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M HEPES pH 7.5, 20% PEG 3,350
|
Resolution 1.90 Å R-free 0.199 |
| 7L9M Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with bivalent inhibitor GXH-II-083 Deposited 2021-01-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
44–168（125 aa）
Chain B
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 4 XR4 N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium sulfate, 0.1 M Tris HCl pH 8.5, 25% PEG 3350
|
Resolution 1.45 Å R-free 0.202 |
| 7LA9 Crystal structure of the first bromodomain (BD1) of human BRD4 (BRD4-1) in complex with bivalent inhibitor NC-III-49-1 Deposited 2021-01-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
44–168（125 aa）
Chain D
44–168（125 aa）
|
Not recorded | XR7 N,N'-(oxybis{(ethane-2,1-diyl)oxyethane-2,1-diyloxy[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-4,1-phenylene]})di(ethane-1-sulfonamide) × 1 EDO 1,2-ETHANEDIOL × 7 CL CHLORIDE ION × 4 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate (pH 5.6), 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.208 |
| 7LA9 Crystal structure of the first bromodomain (BD1) of human BRD4 (BRD4-1) in complex with bivalent inhibitor NC-III-49-1 Deposited 2021-01-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
44–168（125 aa）
Chain F
44–168（125 aa）
|
Not recorded | XR7 N,N'-(oxybis{(ethane-2,1-diyl)oxyethane-2,1-diyloxy[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-4,1-phenylene]})di(ethane-1-sulfonamide) × 1 EDO 1,2-ETHANEDIOL × 3 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate (pH 5.6), 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.208 |
| 7LA9 Crystal structure of the first bromodomain (BD1) of human BRD4 (BRD4-1) in complex with bivalent inhibitor NC-III-49-1 Deposited 2021-01-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
44–168（125 aa）
Chain E
44–168（125 aa）
|
Not recorded | XR7 N,N'-(oxybis{(ethane-2,1-diyl)oxyethane-2,1-diyloxy[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-4,1-phenylene]})di(ethane-1-sulfonamide) × 1 EDO 1,2-ETHANEDIOL × 4 CL CHLORIDE ION × 2 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate (pH 5.6), 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.208 |
| 7LH8 CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR JJ-II-131 Deposited 2021-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | XZG (5R)-1-ethyl-5-(4-methylphenyl)-7-({1-[(4-nitrophenyl)methyl]piperidin-4-yl}methyl)-5,7,8,9-tetrahydro-1H-pyrrolo[3',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione × 1 EDO 1,2-ETHANEDIOL × 6 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；290 K；0.2 M Sodium chloride, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350
|
Resolution 1.75 Å R-free 0.212 |
| 7M16 Triazole-based BET family bromodomain inhibitor bound to BRD4(D1) Deposited 2021-03-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | YNS 4-{5-[6-(3,5-dimethylanilino)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidine-1-carboximidamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M sodium nitrate, 20% (v/v) PEG 3350 and 10% ethylene glycol
|
Resolution 1.42 Å R-free 0.215 |
| 7MCE CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol Deposited 2021-04-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | YWY 2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；60% Tacsimate, pH 7.0
|
Resolution 1.76 Å R-free 0.288 |
| 7MCF CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol Deposited 2021-04-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | YX4 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；100 mM Tris, PH 7.0, 100 mM NaCl, 30%(w/v) PEG 3000
|
Resolution 2.19 Å R-free 0.234 |
| 7MCF CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol Deposited 2021-04-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；100 mM Tris, PH 7.0, 100 mM NaCl, 30%(w/v) PEG 3000
|
Resolution 2.19 Å R-free 0.234 |
| 7MLQ X-ray crystal structure of human BRD4(D1) in complex with 2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine (compound 26) Deposited 2021-04-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 ZHV 2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；NaI, pH 8.5, Bis-Tris propane, 20% (v/v) PEG 3350, ethylene glycol
|
Resolution 1.32 Å R-free 0.162 |
| 7MLR X-ray crystal structure of human BRD4(D1) in complex with 2-(4-{5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1- yl}piperidin-1-yl)-N,N-dimethylethan-1-amine (DW34) Deposited 2021-04-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 5 ZHS 2-(4-{5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；NaI, pH 8.5, Bis-Tris propane, 20% (v/v) PEG 3350, ethylene glycol
|
Resolution 1.20 Å R-free 0.164 |
| 7MLS X-ray crystal structure of human BRD4(D1) in complex with 2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine (compound 23) Deposited 2021-04-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | ZHM 2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine × 1 EDO 1,2-ETHANEDIOL × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；NaI, pH 8.5, Bis-Tris propane, 20% (v/v) PEG 3350, ethylene glycol
|
Resolution 1.26 Å R-free 0.146 |
| 7MR5 Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-052 Deposited 2021-05-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
44–168（125 aa）
Chain B
44–168（125 aa）
|
Not recorded | ZMS N,N'-{oxybis[(ethane-2,1-diyl)oxy(1-oxoethane-2,1-diyl)piperidine-1,4-diyl]}bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide} × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Lithium sulfate monohydrate, 0.1 M TRIS hydrochloride pH 8.5, 30% w/v Polyethylene glycol 4 000
|
Resolution 1.82 Å R-free 0.212 |
| 7MR6 Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-082 Deposited 2021-05-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
44–168（125 aa）
Chain B
44–168（125 aa）
|
Not recorded | ZMV N,N'-[(1,16-dioxo-4,7,10,13-tetraoxahexadecane-1,16-diyl)di(piperidine-1,4-diyl)]bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide} × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Sodium chloride, 0.1 M BIS-TRIS pH 5.5, 25% w/v Polyethylene glycol 3,350
|
Resolution 1.85 Å R-free 0.260 |
| 7MR7 Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-075 Deposited 2021-05-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
44–168（125 aa）
Chain B
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 ZN1 4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium sulfate,0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350
|
Resolution 1.40 Å R-free 0.194 |
| 7MR8 Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-076 Deposited 2021-05-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | ZNJ N-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]benzoyl}-L-glutamic acid × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium sulfate, 0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3,350
|
Resolution 1.20 Å R-free 0.177 |
| 7MR9 Crystal structure of the first bromodomain (BD1) of human BRD4 bound to NC-II-153 Deposited 2021-05-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | ZMM 2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1(2H)-one × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350
|
Resolution 1.19 Å R-free 0.185 |
| 7MRA Crystal structure of the first bromodomain (BD1) of human BRD4 bound to NC-II-259 Deposited 2021-05-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | ZMJ N-[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Sodium chloride, 0.1 M BIS-TRIS pH 5.5, 25% w/v Polyethylene glycol 3,350
|
Resolution 1.16 Å R-free 0.186 |
| 7MRB Crystal structure of the first bromodomain (BD1) of human BRD4 bound to NC-III-53 Deposited 2021-05-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | N49 N-[4-(4-chlorophenoxy)-3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium sulfate, 0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3,350
|
Resolution 1.20 Å R-free 0.190 |
| 7O18 N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH I-BET282 Deposited 2021-03-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 UYK (R)-4-(8-methoxy-1-(1-methoxypropan-2-yl)-2-(tetrahydro-2H-pyran-4-yl)-1H-imidazo[4,5-c]quinolin-7-yl)-3,5-dimethylisoxazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；200mM CaCl2, 25% OEG4K, 100mM Tris HCl, pH 8.5
|
Resolution 1.70 Å R-free 0.210 |
| 7OEO C-TERMINAL BROMODOMAIN OF HUMAN BRD4 N-(2,2-diphenylethyl)-4-methoxy-3,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)benzamide Deposited 2021-05-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
347–463（117 aa）
Fragment：UNP residues 347-463
|
Not recorded | V9Z N-(2,2-diphenylethyl)-4-methoxy-3,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1M Hepes pH7.5 and 20%w/v PEG1500
|
Resolution 1.51 Å R-free 0.229 |
| 7P6V N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH compound 3ag Deposited 2021-07-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | 5Z4 ethyl 2-(2-(4-azido-N-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)methyl)-2,3,5,6-tetrafluorobenzamido)acetamido)acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；25% w/v PEG1500, 0.1 SPG pH 5.0
|
Resolution 1.17 Å R-free 0.241 |
| 7P6W N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH compound 3bg Deposited 2021-07-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | 5YY ethyl 2-(2-(4-azido-N-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)methyl)benzamido)acetamido)acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；30%w/v PEG 4K, 0.2M Na Acet, 0.1M TRIS pH 8.5
|
Resolution 1.31 Å R-free 0.221 |
| 7P6Y N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH compound 5ef Deposited 2021-07-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | 5Z1 4-benzoyl-N-(2-(2-(2-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)(methyl)amino)ethoxy)ethoxy)ethyl)-N-(2-oxo-2-((2-(2-(prop-2-yn-1-yloxy)ethoxy)ethyl)amino)ethyl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 sodium citrate pH 5.6, 10% w/v PEG4K, 10% w/v propan-2-ol
|
Resolution 1.88 Å R-free 0.222 |
| 7P6Y N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH compound 5ef Deposited 2021-07-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain BBB
44–168（125 aa）
|
Not recorded | 5Z1 4-benzoyl-N-(2-(2-(2-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)(methyl)amino)ethoxy)ethoxy)ethyl)-N-(2-oxo-2-((2-(2-(prop-2-yn-1-yloxy)ethoxy)ethyl)amino)ethyl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 sodium citrate pH 5.6, 10% w/v PEG4K, 10% w/v propan-2-ol
|
Resolution 1.88 Å R-free 0.222 |
| 7Q3F Bromodomain-containing 4 BD1 in complex with the inhibitor CRCM5484 Deposited 2021-10-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | 8M6 2-[[11-ethanoyl-4-(furan-2-ylmethyl)-3-oxidanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-~{N}-(2-methylpyridin-3-yl)ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；285 K；0.3M NaNO3, 16% PEG3350, 5% Ethylene glycol
|
Resolution 1.21 Å R-free 0.224 |
| 7QDL N-TERMINAL BROMODOMAIN OF HUMAN BRD4 with I-BET567 Deposited 2021-11-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | AKQ (2S,4R)-1-acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1M Bis-Tris prop pH7.5, 0.02M sodium potassium, 20% v/v PEG3350
|
Resolution 1.67 Å R-free 0.210 |
| 7R5B Crystal structure of BRD4(1) in complex with the inhibitor MPM2 Deposited 2022-02-10 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | I5K 1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one × 1 BU3 (R,R)-2,3-BUTANEDIOL × 1 DMS DIMETHYL SULFOXIDE × 1 P6G HEXAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M BIS-TRIS pH 5.5, 25% w/v Polyethylene glycol 3,350
|
Resolution 1.77 Å R-free 0.194 |
| 7R9C Cocrystal of BRD4(D1) with N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine Deposited 2021-06-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 5 2IR N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；0.1 M bis-tris propane, 20 % PEG 3350
|
Resolution 1.50 Å R-free 0.216 |
| 7REK Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-086 Deposited 2021-07-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：Bromo 1 domain residues 44-168
|
Not recorded | R6S N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium sulphate, 0.15 M Sodium chloride, 0.1 M Tris (pH 8.5), 25 % w/v PEG 3,350
|
Resolution 1.20 Å R-free 0.191 |
| 7REK Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-086 Deposited 2021-07-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：Bromo 1 domain residues 44-168
|
Not recorded | R6S N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium sulphate, 0.15 M Sodium chloride, 0.1 M Tris (pH 8.5), 25 % w/v PEG 3,350
|
Resolution 1.20 Å R-free 0.191 |
| 7REL Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-060 Deposited 2021-07-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：Bromo 1 domain residues 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 4OW N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium sulphate, 0.15 M Sodium chloride, 0.1 M Tris (pH 8.5), 25 % w/v PEG 3,350
|
Resolution 1.55 Å R-free 0.191 |
| 7REM Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor PN1-050 Deposited 2021-07-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：Bromo 1 domain residues 44-168
|
Not recorded | 4OF N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium sulphate, 0.15 M Sodium chloride, 0.1 M Tris (pH 8.5), 25 % w/v PEG 3,350
|
Resolution 1.80 Å R-free 0.226 |
| 7RJO Crystal structure of human Bromodomain containing protein 4 (BRD4) in complex with hnRNPK Deposited 2021-07-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | NA SODIUM ION × 1 GOL GLYCEROL × 2 ACT ACETATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；292 K；25% w/v PEG3350, 0.2 M ammonium acetate, 0.1 M Bis-Tris
|
Resolution 1.38 Å R-free 0.198 |
| 7RJP Crystal structure of human Bromodomain containing protein 4 (BRD4) in complex with SHMT Deposited 2021-07-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 NA SODIUM ION × 8 CL CHLORIDE ION × 4 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；292 K；25% w/v PEG3350, 0.2 M ammonium acetate, 0.1 M Bis-Tris
|
Resolution 1.25 Å R-free 0.174 |
| 7RJQ Crystal structure of human Bromodomain containing protein 4 (BRD4) in complex with ILF3 Deposited 2021-07-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
44–168（125 aa）
|
Not recorded | NA SODIUM ION × 5 CL CHLORIDE ION × 3 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；3.0 M sodium chloride, 0.1 M HEPES
|
Resolution 1.72 Å R-free 0.223 |
| 7RJR Crystal structure of human Bromodomain containing protein 4 (BRD4) in complex with BCLTF1 Deposited 2021-07-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；292 K；30% w/v PEG4000, 0.2 M sodium acetate trihydrate, 0.1 M Tris-HCl
|
Resolution 1.45 Å R-free 0.207 |
| 7RMD Crystal structure of the first bromodomain of human BRD4 in complex with SJ001011461-1 Deposited 2021-07-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：UNP residues 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 5Z0 2-[(6S,10R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Bis-Tris, pH 6.8, 20% PEG3350, 15% ethylene glycol
|
Resolution 1.18 Å R-free 0.173 |
| 7RN2 Crystal structure of the first bromodomain of human BRD4 in complex with SJ001010551-2 Deposited 2021-07-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：first bromodomain (UNP residues 44-168)
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 5ZQ 2-[(6S,10S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-[(pyridin-2-yl)methyl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Bis-Tris, pH 6.8, 20% PEG3350, 15% ethylene glycol
|
Resolution 1.05 Å R-free 0.184 |
| 7RUH Bromodomain-containing protein 4 (BRD4) bromodomain 2 (BD2) complexed with XR844 Deposited 2021-08-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
333–460（128 aa）
Fragment：bromodomain 2 (UNP residues 333-460)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 7QZ N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(5-{[(2-fluorophenyl)carbamoyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1H-indol-4-yl}-2,2,2-trifluoroethane-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.1 M Bis-Tris, pH 6.5, 26% PEG2000 MME
|
Resolution 1.70 Å R-free 0.218 |
| 7RUI Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with XR844 Deposited 2021-08-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：bromodomain 1 (UNP residues 44-168)
|
Not recorded | 7QZ N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(5-{[(2-fluorophenyl)carbamoyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1H-indol-4-yl}-2,2,2-trifluoroethane-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；289 K；1.6 M ammonium sulfate, 0.1 M HEPES, pH 7.5, 0.1 M sodium chloride
|
Resolution 1.35 Å R-free 0.190 |
| 7RXR Crystal Structure of BRD4(D1) with 4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine Deposited 2021-08-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 7ZB 4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；PEG 3350
|
Resolution 1.41 Å R-free 0.186 |
| 7RXR Crystal Structure of BRD4(D1) with 4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine Deposited 2021-08-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 7ZB 4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；PEG 3350
|
Resolution 1.41 Å R-free 0.186 |
| 7RXS Crystal of BRD4(D1) with 2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine Deposited 2021-08-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 7ZT 2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；PEG 3350
|
Resolution 1.43 Å R-free 0.228 |
| 7RXT Crystal of BRD4(D1) with 2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine Deposited 2021-08-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | 7ZK 2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；PEG 3350
|
Resolution 1.68 Å R-free 0.238 |
| 7T3F Development of BRD4 inhibitors as arsenicals antidotes Deposited 2021-12-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | EM0 4-fluoro-3-methyl-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzene-1-sulfonamide × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；291 K；20% PEG 3350, 0.2 M ammonium acetate, 0.1 M HEPES, pH7.4
|
Resolution 1.28 Å R-free 0.145 |
| 7TUQ Crystal structure of BRD4 bromodomain 1 in complex with monoacetylated SARS-CoV-2 E Deposited 2022-02-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
42–180（139 aa）
Fragment：BD1 (UNP residues 42-180)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；1.5 M ammonium sulfate, 0.1 M Tris, pH 8.5, 12% glycerol
|
Resolution 2.68 Å R-free 0.276 |
| 7TUQ Crystal structure of BRD4 bromodomain 1 in complex with monoacetylated SARS-CoV-2 E Deposited 2022-02-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
42–180（139 aa）
Fragment：BD1 (UNP residues 42-180)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；1.5 M ammonium sulfate, 0.1 M Tris, pH 8.5, 12% glycerol
|
Resolution 2.68 Å R-free 0.276 |
| 7TV0 Crystal structure of BRD4 bromodomain 1 in complex with dual-acetylated SARS-CoV-2 E Deposited 2022-02-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
42–180（139 aa）
Fragment：BD1 (UNP residues 42-180)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；1.5 M ammonium sulfate, 0.1 mM Tris, pH 8.5, 12% glycerol
|
Resolution 2.60 Å R-free 0.292 |
| 7TV0 Crystal structure of BRD4 bromodomain 1 in complex with dual-acetylated SARS-CoV-2 E Deposited 2022-02-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
42–180（139 aa）
Fragment：BD1 (UNP residues 42-180)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；1.5 M ammonium sulfate, 0.1 mM Tris, pH 8.5, 12% glycerol
|
Resolution 2.60 Å R-free 0.292 |
| 7TV0 Crystal structure of BRD4 bromodomain 1 in complex with dual-acetylated SARS-CoV-2 E Deposited 2022-02-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
42–180（139 aa）
Fragment：BD1 (UNP residues 42-180)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；1.5 M ammonium sulfate, 0.1 mM Tris, pH 8.5, 12% glycerol
|
Resolution 2.60 Å R-free 0.292 |
| 7TV0 Crystal structure of BRD4 bromodomain 1 in complex with dual-acetylated SARS-CoV-2 E Deposited 2022-02-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
42–180（139 aa）
Fragment：BD1 (UNP residues 42-180)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；1.5 M ammonium sulfate, 0.1 mM Tris, pH 8.5, 12% glycerol
|
Resolution 2.60 Å R-free 0.292 |
| 7UGF First bromodomain of BRD4 liganded with BMS-536924 Deposited 2022-03-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | N6I (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one × 1 EDO 1,2-ETHANEDIOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；292 K；0.2M Lithium sulfate monohydrate, 0.1 M BIS-TRIS pH 6.5, 25% w/v Polyethylene glycol 3,350
|
Resolution 1.45 Å R-free 0.190 |
| 7USJ BRD4-BD2 in complex with SF2523 Deposited 2022-04-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：BD2
|
Not recorded | 82V 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；289.15 K；0.1 M HEPES pH 7.5, 28 % w/v PEG 3350
|
Resolution 2.08 Å R-free 0.265 |
| 7USJ BRD4-BD2 in complex with SF2523 Deposited 2022-04-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
352–457（106 aa）
Fragment：BD2
|
Not recorded | 82V 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；289.15 K；0.1 M HEPES pH 7.5, 28 % w/v PEG 3350
|
Resolution 2.08 Å R-free 0.265 |
| 7USK BRD4-BD2 Ligand free Deposited 2022-04-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
352–457（106 aa）
Fragment：BD2
|
Not recorded | EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；289.15 K；0.1 M HEPES pH 7.5, 28 % w/v PEG 3350
|
Resolution 1.22 Å R-free 0.232 |
| 7UTY First bromodomain of BRD4 liganded with compound 2c Deposited 2022-04-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | OFR prop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；292 K；0.2 M Ammonium sulfate, 0.1 M TRIS pH 8.5, 25% PEG 3350
|
Resolution 1.55 Å R-free 0.244 |
| 7UZN CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMT-206059 AKA 2-{(3M)-3-(1,4-DIMETHYL-1H-1,2,3-TRIAZOL-5-YL)-8-FLUORO-5-[(S)-(OXAN-4-YL)(PHENYL)METHYL]-5H-PYRIDO[3,2-b]INDOL-7-YL}PROPAN-2-OL, TRIPLY DEUTERATED ON THE 4-METHYL GROUP Deposited 2022-05-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：first bromodomain
|
Not recorded | PQF 2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol × 1 NA SODIUM ION × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100 mM bis-tris propane, pH 8.5, 200 mM NaNO3, 20.5%(w/v) PEG 3350
|
Resolution 1.69 Å R-free 0.217 |
| 7V1U Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor ZJ12 Deposited 2021-08-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | 5E3 ~{N}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；30% PEG5000, 0.2M (NH4)2SO4, 0.1M MES monohydrate, PH6.5
|
Resolution 1.82 Å R-free 0.259 |
| 7V2J Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 33 Deposited 2021-08-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | 5FZ ~{N}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-4-methoxy-benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；0.1 M TRIS HCl, pH 8.5, 8% PEG8000
|
Resolution 2.24 Å R-free 0.241 |
| 7W3D Crystal structure of BRD4 bromodomain 1 (BD1) in complex with N2-(1,2,3-benzotriazol-5-yl)-N3-(dimethylsulfamoyl)-N6-[(2S)-1-methoxypropan-2-yl]pyridine-2,3,6-triamine Deposited 2021-11-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：bromodomain 1
|
Not recorded | 89T N2-(1,2,3-benzotriazol-5-yl)-N3-(dimethylsulfamoyl)-N6-[(2S)-1-methoxypropan-2-yl]pyridine-2,3,6-triamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.4；287 K；6M sodium formate, 10% glycerol
|
Resolution 1.98 Å R-free 0.325 |
| 7WJS Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y13157 Deposited 2022-01-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | JFL 2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；1.5 M Lithium sulfate monohydrate, 0.1 M BIS-TRIS propane pH 7.0
|
Resolution 2.73 Å R-free 0.215 |
| 7WJS Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y13157 Deposited 2022-01-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | JFL 2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；1.5 M Lithium sulfate monohydrate, 0.1 M BIS-TRIS propane pH 7.0
|
Resolution 2.73 Å R-free 0.215 |
| 7WJS Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y13157 Deposited 2022-01-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
44–168（125 aa）
|
Not recorded | JFL 2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；1.5 M Lithium sulfate monohydrate, 0.1 M BIS-TRIS propane pH 7.0
|
Resolution 2.73 Å R-free 0.215 |
| 7WKY Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y13153 Deposited 2022-01-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | JFR 2-(2-cyclopentyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；1.2 M Potassium sodium tartrate tetrahydrate, 0.1 M BIS-TRIS propane pH 7.0
|
Resolution 2.83 Å R-free 0.246 |
| 7WKY Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y13153 Deposited 2022-01-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | JFR 2-(2-cyclopentyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；1.2 M Potassium sodium tartrate tetrahydrate, 0.1 M BIS-TRIS propane pH 7.0
|
Resolution 2.83 Å R-free 0.246 |
| 7WKY Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y13153 Deposited 2022-01-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
44–168（125 aa）
|
Not recorded | JFR 2-(2-cyclopentyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；1.2 M Potassium sodium tartrate tetrahydrate, 0.1 M BIS-TRIS propane pH 7.0
|
Resolution 2.83 Å R-free 0.246 |
| 7WL4 Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor SLP-50 Deposited 2022-01-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | JFU ~{N}-[2-ethyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2,4-bis(fluoranyl)benzenesulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M Sodium chloride, 0.1 M BICINE pH 9.0, 20% v/v Polyethylene glycol monomethyl ether 550
|
Resolution 1.82 Å R-free 0.221 |
| 7WL4 Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor SLP-50 Deposited 2022-01-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M Sodium chloride, 0.1 M BICINE pH 9.0, 20% v/v Polyethylene glycol monomethyl ether 550
|
Resolution 1.82 Å R-free 0.221 |
| 7WL4 Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor SLP-50 Deposited 2022-01-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
44–168（125 aa）
|
Not recorded | JFU ~{N}-[2-ethyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2,4-bis(fluoranyl)benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M Sodium chloride, 0.1 M BICINE pH 9.0, 20% v/v Polyethylene glycol monomethyl ether 550
|
Resolution 1.82 Å R-free 0.221 |
| 7WL4 Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor SLP-50 Deposited 2022-01-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
44–168（125 aa）
|
Not recorded | JFU ~{N}-[2-ethyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2,4-bis(fluoranyl)benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M Sodium chloride, 0.1 M BICINE pH 9.0, 20% v/v Polyethylene glycol monomethyl ether 550
|
Resolution 1.82 Å R-free 0.221 |
| 7WWZ BRD4-BD1 complexed with NEO2734 Deposited 2022-02-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
43–168（126 aa）
Fragment：bromodomain
|
Not recorded | 7OW 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethyloxy)ethyl]benzimidazol-5-yl]pyridin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6；289 K；PEG3350, NaNO3, ethylene glycol
|
Resolution 1.16 Å R-free 0.191 |
| 7X6T Discovery of Selective BRD4 BD1 Inhibitor Based on [1,2,4] triazolo [4,3-b] pyridazine Scaffold Deposited 2022-03-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–165（124 aa）
Fragment：bromodomain 1
|
Not recorded | 97F (2~{R})-2-[[3-methyl-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.9M~3.9M sodium formate
|
Resolution 1.44 Å R-free 0.198 |
| 7YL2 Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y07004 Deposited 2022-07-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | JCO N-(1-ethyl-2-oxidanylidene-3H-indol-5-yl)cyclohexanesulfonamide × 1 GOL GLYCEROL × 1 NO3 NITRATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.8；277 K；0.2M Na2NO3, 0.1M HEPES, 20% PEG3350, 10% EtGhly, PH 7.8
|
Resolution 1.62 Å R-free 0.204 |
| 7YMG Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 2-({3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}amino)-3-(1H-indol-3-yl)propan-1-ol Deposited 2022-07-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：bromodomain 1
|
Not recorded | NA SODIUM ION × 1 JHO (2S)-2-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-3-(1H-indol-3-yl)propan-1-ol × 1 FMT FORMIC ACID × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.8；287 K；Protein concentration 12 mg/mL
Protein Stoarage buffer: 10mM HEPES pH 7.5, 500mM NaCl, 5% Glycerol, 10 mM DTT
Reservoir solution: 5M sodium formate, 6% glycerol
(Protein/reservoir= 1000nL/1000nL)
co-crystallization: added 5 mM chemical and incubated overnight at 4 celsius.
|
Resolution 1.40 Å R-free 0.196 |
| 7YMG Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 2-({3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}amino)-3-(1H-indol-3-yl)propan-1-ol Deposited 2022-07-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：bromodomain 1
|
Not recorded | NA SODIUM ION × 1 JHO (2S)-2-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-3-(1H-indol-3-yl)propan-1-ol × 1 FMT FORMIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.8；287 K；Protein concentration 12 mg/mL
Protein Stoarage buffer: 10mM HEPES pH 7.5, 500mM NaCl, 5% Glycerol, 10 mM DTT
Reservoir solution: 5M sodium formate, 6% glycerol
(Protein/reservoir= 1000nL/1000nL)
co-crystallization: added 5 mM chemical and incubated overnight at 4 celsius.
|
Resolution 1.40 Å R-free 0.196 |
| 7YQ9 Crystal structure of BRD4 bromodomain 1 (BD1) in complex with N-[2-(1H-indol-3-yl)ethyl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-amine Deposited 2022-08-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：bromodomain 1
|
Not recorded | CL CHLORIDE ION × 1 JLX N-[2-(1H-indol-3-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine × 1 FMT FORMIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.8；287 K；protein concentration 12 mg/mL
Protein storage buffer: 10 mM HEPES pH 7.5, 500 mM NaCl, 5% glycerol 10 mM DTT
Reservoir solution: 6M sodium formate, 6% glycerol
Protein: reservoir solution=1:1
co-crystallization: added 5mM chemical and incubated overnight at 4 celsius
|
Resolution 1.50 Å R-free 0.201 |
| 7YQ9 Crystal structure of BRD4 bromodomain 1 (BD1) in complex with N-[2-(1H-indol-3-yl)ethyl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-amine Deposited 2022-08-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：bromodomain 1
|
Not recorded | CL CHLORIDE ION × 1 JLX N-[2-(1H-indol-3-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.8；287 K；protein concentration 12 mg/mL
Protein storage buffer: 10 mM HEPES pH 7.5, 500 mM NaCl, 5% glycerol 10 mM DTT
Reservoir solution: 6M sodium formate, 6% glycerol
Protein: reservoir solution=1:1
co-crystallization: added 5mM chemical and incubated overnight at 4 celsius
|
Resolution 1.50 Å R-free 0.201 |
| 7ZE6 BRD4 in complex with FragLite10 Deposited 2022-03-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | GOL GLYCEROL × 1 1P8 6-bromo-1,3-dihydro-2H-indol-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M Buffer system 3 (1 M Tris, 1 M BICINE, pH 8.5), 34-44% Precipitant Solution 3 (20% PEG 4000, 40%) and 60-80 mM Halogens Mix (NaF, NaBr and NaI) solution
|
Resolution 1.04 Å R-free 0.233 |
| 7ZE7 BRD4 in complex with FragLite21 Deposited 2022-03-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | UUJ 5-bromo-2-hydroxybenzonitrile × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M Buffer system 3 (1 M Tris, 1 M BICINE, pH 8.5), 34-44% Precipitant Solution 3 (20% PEG 4000, 40%) and 60-80 mM Halogens Mix (NaF, NaBr and NaI) solution
|
Resolution 1.23 Å R-free 0.236 |
| 7ZEF BRD4 in complex with FragLite22 Deposited 2022-03-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | UUG (4-bromo-2-methoxyphenyl)methanol × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M Buffer system 3 (1 M Tris, 1 M BICINE, pH 8.5), 34-44% Precipitant Solution 3 (20% PEG 4000, 40%) and 60-80 mM Halogens Mix (NaF, NaBr and NaI) solution
|
Resolution 1.12 Å R-free 0.233 |
| 7ZFN BRD4 in complex with FragLite24 Deposited 2022-04-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | GOL GLYCEROL × 1 IT4 4-bromanyl-2-oxidanyl-benzoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M Buffer system 3 (1 M Tris, 1 M BICINE, pH 8.5), 34-44% Precipitant Solution 3 (20% PEG 4000, 40%) and 60-80 mM Halogens Mix (NaF, NaBr and NaI) solution
|
Resolution 1.12 Å R-free 0.244 |
| 7ZFS BRD4 in complex with FragLite32 Deposited 2022-04-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | GOL GLYCEROL × 1 IS0 4-bromanyl-1,2-dimethoxy-benzene × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M Buffer system 3 (1 M Tris, 1 M BICINE, pH 8.5), 34-44% Precipitant Solution 3 (20% PEG 4000, 40%) and 60-80 mM Halogens Mix (NaF, NaBr and NaI) solution
|
Resolution 1.25 Å R-free 0.227 |
| 7ZFT BRD4 in complex with FragLite33 Deposited 2022-04-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | HWC 3-azanyl-5-bromanyl-1-methyl-pyridin-2-one × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M Buffer system 3 (1 M Tris, 1 M BICINE, pH 8.5), 34-44% Precipitant Solution 3 (20% PEG 4000, 40%) and 60-80 mM Halogens Mix (NaF, NaBr and NaI) solution
|
Resolution 1.28 Å R-free 0.252 |
| 7ZFU BRD4 in complex with PepLite-Pro Deposited 2022-04-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | IS6 (2R)-N-(3-bromanylprop-2-ynyl)-1-ethanoyl-pyrrolidine-2-carboxamide × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M Buffer system 3 (1 M Tris, 1 M BICINE, pH 8.5), 34-44% Precipitant Solution 3 (20% PEG 4000, 40%) and 60-80 mM Halogens Mix (NaF, NaBr and NaI) solution
|
Resolution 1.29 Å R-free 0.204 |
| 7ZFV BRD4 in complex with PepLite-Ala Deposited 2022-04-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | GOL GLYCEROL × 1 IJR (2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M Buffer system 3 (1 M Tris, 1 M BICINE, pH 8.5), 34-44% Precipitant Solution 3 (20% PEG 4000, 40%) and 60-80 mM Halogens Mix (NaF, NaBr and NaI) solution
|
Resolution 1.37 Å R-free 0.223 |
| 7ZFY BRD4 in complex with PepLite-Gly Deposited 2022-04-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | ISK 2-acetamido-N-(3-bromanylprop-2-ynyl)ethanamide × 1 GOL GLYCEROL × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M Buffer system 3 (1 M Tris, 1 M BICINE, pH 8.5), 34-44% Precipitant Solution 3 (20% PEG 4000, 40%) and 60-80 mM Halogens Mix (NaF, NaBr and NaI) solution
|
Resolution 1.15 Å R-free 0.213 |
| 7ZFZ BRD4 in complex with PepLite-Val Deposited 2022-04-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | GOL GLYCEROL × 2 IT8 (2R)-2-acetamido-N-(3-bromanylprop-2-ynyl)-3-methyl-butanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M Buffer system 3 (1 M Tris, 1 M BICINE, pH 8.5), 34-44% Precipitant Solution 3 (20% PEG 4000, 40%) and 60-80 mM Halogens Mix (NaF, NaBr and NaI) solution
|
Resolution 1.08 Å R-free 0.236 |
| 7ZG1 BRD4 in complex with PepLite-Tyr Deposited 2022-04-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | T9J Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M Buffer system 3 (1 M Tris, 1 M BICINE, pH 8.5), 34-44% Precipitant Solution 3 (20% PEG 4000, 40%) and 60-80 mM Halogens Mix (NaF, NaBr and NaI) solution
|
Resolution 1.16 Å R-free 0.250 |
| 7ZG2 BRD4 in complex with Acetyl-Lys Deposited 2022-04-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | GOL GLYCEROL × 3 8WS (2S)-2,6-diacetamido-N-methyl-hexanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M Buffer system 3 (1 M Tris, 1 M BICINE, pH 8.5), 34-44% Precipitant Solution 3 (20% PEG 4000, 40%) and 60-80 mM Halogens Mix (NaF, NaBr and NaI) solution
|
Resolution 1.18 Å R-free 0.231 |
| 7ZNT CRYSTAL STRUCTURE OF AT7 IN COMPLEX WITH THE SECOND BROMODOMAIN OF HUMAN BRD4 AND PVHL:ELONGINC:ELONGINB Deposited 2022-04-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain H
333–460（128 aa）
|
Not recorded | IZR (2~{S},4~{R})-1-[(2~{R})-3-[6-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]hexylsulfanyl]-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；10% (W/V) PEG 8000, 0.1 M TRIS-HCL (PH
REMARK 280 7.5) AND 0.1 M MGCL2,
|
Resolution 3.00 Å R-free 0.255 |
| 7ZNT CRYSTAL STRUCTURE OF AT7 IN COMPLEX WITH THE SECOND BROMODOMAIN OF HUMAN BRD4 AND PVHL:ELONGINC:ELONGINB Deposited 2022-04-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain G
333–460（128 aa）
|
Not recorded | IZR (2~{S},4~{R})-1-[(2~{R})-3-[6-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]hexylsulfanyl]-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；10% (W/V) PEG 8000, 0.1 M TRIS-HCL (PH
REMARK 280 7.5) AND 0.1 M MGCL2,
|
Resolution 3.00 Å R-free 0.255 |
| 8B5B Human BRD4 bromdomain 1 in complex with a H4 peptide containing acetyl lysine and ApmTri (H4K5acK8ApmTri) Deposited 2022-09-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；200 mM sodium acetate trihydrate
100 mM Trishydrochloride pH 8.5
30% w/v PEG 4000
|
Resolution 1.92 Å R-free 0.246 |
| 8B5B Human BRD4 bromdomain 1 in complex with a H4 peptide containing acetyl lysine and ApmTri (H4K5acK8ApmTri) Deposited 2022-09-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
44–168（125 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；200 mM sodium acetate trihydrate
100 mM Trishydrochloride pH 8.5
30% w/v PEG 4000
|
Resolution 1.92 Å R-free 0.246 |
| 8B5B Human BRD4 bromdomain 1 in complex with a H4 peptide containing acetyl lysine and ApmTri (H4K5acK8ApmTri) Deposited 2022-09-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
44–168（125 aa）
|
Not recorded | PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；200 mM sodium acetate trihydrate
100 mM Trishydrochloride pH 8.5
30% w/v PEG 4000
|
Resolution 1.92 Å R-free 0.246 |
| 8B5C Human BRD4 bromdomain 1 in complex with a H4 peptide containing ApmTri (H4K5/8ApmTri) Deposited 2022-09-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
44–168（125 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；200 mM sodium acetate trihydrate
100 mM Trishydrochloride pH 8.5
30% w/v PEG 4000
|
Resolution 1.58 Å R-free 0.208 |
| 8B96 Crystal structure of the human BRD4-BD1 bromodomain in complex with the inhibitor CRCM5464 Deposited 2022-10-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | Q2F ~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]cyclohexyl]methyl]-3-fluoranyl-4-(oxan-4-yloxy)benzenesulfonamide × 1 EDO 1,2-ETHANEDIOL × 2 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298.15 K；0.3M NaNO3, 16% PEG3350, 5% Ethylene Glycol
|
Resolution 1.34 Å R-free 0.195 |
| 8B98 Crystal structure of the human BRD4-BD1 bromodomain in complex with the inhibitor CRCM5483 Deposited 2022-10-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | Q2F ~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]cyclohexyl]methyl]-3-fluoranyl-4-(oxan-4-yloxy)benzenesulfonamide × 1 EDO 1,2-ETHANEDIOL × 3 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298.15 K；0.3M NaNO3, 18% PEG3350
|
Resolution 1.50 Å R-free 0.200 |
| 8BDS Ternary complex between VCB, BRD4-BD1 and PROTAC 48 Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain D
44–168（125 aa）
|
Not recorded | SO4 SULFATE ION × 4 EDO 1,2-ETHANEDIOL × 6 QIY (2S,4R)-N-[(1S)-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；1.4M Ammonium Sulfate, 4% (w/v) glycerol, 0.1M HEPES pH 7.5
|
Resolution 1.72 Å R-free 0.197 |
| 8BDT Ternary complex between VCB, BRD4-BD2 and PROTAC 51 Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
333–460（128 aa）
|
Not recorded | QLX (2~{S},4~{R})-~{N}-[(1~{S})-3-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.2M sodium malonate dibasic monohydrate, 20% (w/v) PEG 3350
|
Resolution 2.70 Å R-free 0.243 |
| 8BDT Ternary complex between VCB, BRD4-BD2 and PROTAC 51 Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain E
333–460（128 aa）
|
Not recorded | QLX (2~{S},4~{R})-~{N}-[(1~{S})-3-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 MLI MALONATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.2M sodium malonate dibasic monohydrate, 20% (w/v) PEG 3350
|
Resolution 2.70 Å R-free 0.243 |
| 8BDX Ternary complex between VCB, BRD4-BD2 and PROTAC 48 Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
333–460（128 aa）
|
Not recorded | QIY (2S,4R)-N-[(1S)-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；20% PEG 3350, 0.02M sodium/potassium phosphate, 0.1M bis-Tris propane pH 7.5
|
Resolution 2.93 Å R-free 0.258 |
| 8BDX Ternary complex between VCB, BRD4-BD2 and PROTAC 48 Deposited 2022-10-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain E
333–460（128 aa）
|
Not recorded | QIY (2S,4R)-N-[(1S)-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；20% PEG 3350, 0.02M sodium/potassium phosphate, 0.1M bis-Tris propane pH 7.5
|
Resolution 2.93 Å R-free 0.258 |
| 8BEB Ternary complex between VCB, BRD4-BD1 and PROTAC 49 Deposited 2022-10-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain D
44–168（125 aa）
|
Not recorded | SO4 SULFATE ION × 1 QIK (2~{S},4~{R})-~{N}-[(1~{S})-3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；1.8M ammonium sulfate, 4% (w/v) glycerol, 0.1M bis-Tris pH5.5
|
Resolution 3.18 Å R-free 0.274 |
| 8C11 BRD4 in complex with 2-(2-(4-(3,5-dimethylisoxazol-4-yl)-1H-pyrazol-1-yl)acetamido)-N-ethylpropanamide Deposited 2022-12-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | SY0 (2~{S})-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazol-1-yl]ethanoylamino]-~{N}-ethyl-propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M Buffer system 3 (1 M Tris, 1 M BICINE, pH 8.5), 34-44% Precipitant Solution 3 (20% PEG 4000, 40%) and 60-80 mM Halogens Mix (NaF, NaBr and NaI) solution
|
Resolution 1.80 Å R-free 0.234 |
| 8CKF Crystal Structure of the first bromodomain of human BRD4 L94C variant in complex with racemic 3,5-dimethylisoxazol ligand Deposited 2023-02-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Mutation：L94C | E5Q 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol × 1 V0R 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{S})-oxidanyl(pyridin-3-yl)methyl]phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；0.15 M Ammonium sulfate, 0.1 M Bis-Tris pH 5.5
|
Resolution 1.88 Å R-free 0.260 |
| 8DYR BRD4-D1 in complex with BET inhibitor Deposited 2022-08-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | U59 (4P,6P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-2-methylisoquinolin-1(2H)-one × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；200 mM Magnesium Chloride, 100 mM HEPES pH 7.5, 25% PEG 3350
|
Resolution 1.47 Å R-free 0.197 |
| 8E17 BRD4-D1 in complex with BET inhibitor Deposited 2022-08-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | U7R (4P,6M)-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-4-[5-(methanesulfonyl)-2-methoxyphenyl]-2-methylisoquinolin-1(2H)-one × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；170 mM Sodium Acetate, 85 mM TRIS pH 8.5, 25% PEG 4000
|
Resolution 1.47 Å R-free 0.184 |
| 8E3W BRD4-D1 in complex with BET inhibitor Deposited 2022-08-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | UHI (4P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-2-methylisoquinolin-1(2H)-one × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；24.1% PEG 3350, 200 mM KCl
|
Resolution 1.47 Å R-free 0.192 |
| 8EAD Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-177 Deposited 2022-08-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 UY0 N-{2-chloro-5-[(5-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]anilino}pyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium sulphate, 0.15 M Sodium chloride, 0.1 M Tris (pH 8.5), 25 % w/v PEG 3,350
|
Resolution 1.65 Å R-free 0.195 |
| 8EWV DNA-encoded library (DEL)-enabled discovery of proximity inducing small molecules Deposited 2022-10-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain D
44–168（125 aa）
|
Not recorded | X5K N-{3-[1-(4-{[3-(cyclopropylamino)-3-oxopropyl](methyl)amino}-6-{methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-1,3,5-triazin-2-yl)piperidin-4-yl]propanoyl}-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；300 K；0.2 M NA2MALON, 20 %W/V PEG 3350
|
Resolution 3.40 Å R-free 0.324 |
| 8EWV DNA-encoded library (DEL)-enabled discovery of proximity inducing small molecules Deposited 2022-10-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain H
44–168（125 aa）
|
Not recorded | X5K N-{3-[1-(4-{[3-(cyclopropylamino)-3-oxopropyl](methyl)amino}-6-{methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-1,3,5-triazin-2-yl)piperidin-4-yl]propanoyl}-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；300 K；0.2 M NA2MALON, 20 %W/V PEG 3350
|
Resolution 3.40 Å R-free 0.324 |
| 8EWV DNA-encoded library (DEL)-enabled discovery of proximity inducing small molecules Deposited 2022-10-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain L
44–168（125 aa）
|
Not recorded | X5K N-{3-[1-(4-{[3-(cyclopropylamino)-3-oxopropyl](methyl)amino}-6-{methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-1,3,5-triazin-2-yl)piperidin-4-yl]propanoyl}-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；300 K；0.2 M NA2MALON, 20 %W/V PEG 3350
|
Resolution 3.40 Å R-free 0.324 |
| 8EWV DNA-encoded library (DEL)-enabled discovery of proximity inducing small molecules Deposited 2022-10-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain P
44–168（125 aa）
|
Not recorded | X5K N-{3-[1-(4-{[3-(cyclopropylamino)-3-oxopropyl](methyl)amino}-6-{methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-1,3,5-triazin-2-yl)piperidin-4-yl]propanoyl}-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；300 K；0.2 M NA2MALON, 20 %W/V PEG 3350
|
Resolution 3.40 Å R-free 0.324 |
| 8EWV DNA-encoded library (DEL)-enabled discovery of proximity inducing small molecules Deposited 2022-10-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain T
44–168（125 aa）
|
Not recorded | X5K N-{3-[1-(4-{[3-(cyclopropylamino)-3-oxopropyl](methyl)amino}-6-{methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-1,3,5-triazin-2-yl)piperidin-4-yl]propanoyl}-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；300 K；0.2 M NA2MALON, 20 %W/V PEG 3350
|
Resolution 3.40 Å R-free 0.324 |
| 8EWV DNA-encoded library (DEL)-enabled discovery of proximity inducing small molecules Deposited 2022-10-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain X
44–168（125 aa）
|
Not recorded | X5K N-{3-[1-(4-{[3-(cyclopropylamino)-3-oxopropyl](methyl)amino}-6-{methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-1,3,5-triazin-2-yl)piperidin-4-yl]propanoyl}-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；300 K；0.2 M NA2MALON, 20 %W/V PEG 3350
|
Resolution 3.40 Å R-free 0.324 |
| 8FVK First bromodomain of BRD4 liganded with CCS-1477 Deposited 2023-01-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：bromodomain 1
|
Not recorded | JHL (6S)-1-[3,4-bis(fluoranyl)phenyl]-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.2M Ammonium sulfate, 0.1M Tris pH8.5, 25% w/v Polyethylene glycol 3350
|
Resolution 1.53 Å R-free 0.189 |
| 8FVK First bromodomain of BRD4 liganded with CCS-1477 Deposited 2023-01-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：bromodomain 1
|
Not recorded | JHL (6S)-1-[3,4-bis(fluoranyl)phenyl]-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；0.2M Ammonium sulfate, 0.1M Tris pH8.5, 25% w/v Polyethylene glycol 3350
|
Resolution 1.53 Å R-free 0.189 |
| 8G46 Cryo-EM structure of DDB1deltaB-DDA1-DCAF16-BRD4(BD2)-MMH2 Deposited 2023-02-08 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain C
333–460（128 aa）
|
Not recorded | ZN ZINC ION × 1 YK3 tert-butyl [(6S,10P)-4-{4-[(ethanesulfonyl)amino]phenyl}-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4；50 mM HEPES pH 7.4, 200 mM NaCl, 2 mM TCEP, 0.011% LMNG
cryo-EM vitrification conditions
Cryogen ETHANE；detergent added directly before grid application
|
Resolution 2.20 Å |
| 8GPZ Crystal structure of BRD4 bromodomain 1 (BD1) in complex with C239-0012 Deposited 2022-08-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
|
Not recorded | FMT FORMIC ACID × 2 NA SODIUM ION × 1 KC3 3-methyl-6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；287 K；6 M Sodium formate, 10% Glycerol
|
Resolution 1.53 Å R-free 0.212 |
| 8GQ0 Crystal structure of BRD4 bromodomain 1 (BD1) in complex with STL233497 Deposited 2022-08-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
|
Not recorded | FMT FORMIC ACID × 4 NA SODIUM ION × 2 GOL GLYCEROL × 2 KCL ~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；287 K；6 M Sodium formate, 10% Glycerol
|
Resolution 1.44 Å R-free 0.189 |
| 8IBQ Bromodomain and Extra-terminal Domain (BET) BRD4 Deposited 2023-02-10 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–165（122 aa）
|
Not recorded | OWO 7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；3.6M Naformate 10% glycerol
|
Resolution 1.45 Å R-free 0.244 |
| 8IDH Bromodomain and Extra-terminal Domain (BET) BRD4 Deposited 2023-02-13 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
349–460（112 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | OWO 7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；289 K；0.2M NaCl,0.1M bistris,18-28%PEG3350
|
Resolution 1.57 Å R-free 0.252 |
| 8K14 X-ray crystal structure of 18a in BRD4(1) Deposited 2023-07-10 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | VFI 4-[8-methoxy-2-methyl-1-(1-phenylethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1 M HEPES pH 7.5, 2.0 M Ammonium sulfate
|
Resolution 1.28 Å R-free 0.174 |
| 8OV6 Ternary structure of intramolecular bivalent glue degrader IBG1 bound to BRD4 and DCAF16:DDB1deltaBPB Deposited 2023-04-25 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
42–459（418 aa）
|
Not recorded | ZN ZINC ION × 1 U79 methyl 2-[(9~{S})-7-[4-[4-[[4-[(3-cyano-4-methyl-1~{H}-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoate × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE；3.5 uL complex was dispensed onto the grid, allowed to disperse for 10 s, blotted for 3.5 s using blot force 3, then plunged into liquid ethane
|
Resolution 3.77 Å |
| 8P9F Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB161 Deposited 2023-06-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | X9O ~{N}-(2-aminophenyl)-4-[2-(2-azanyl-5-methyl-4-oxidanyl-phenyl)hydrazinyl]benzamide × 1 EDO 1,2-ETHANEDIOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein solution: 10 mg/mL in 25 mM HEPES pH 7.5, 150 mM NaCl, 0.5 mM TCEP, 5% glycerol, 1 mM inhibitor NB161. Crystallization buffer: 25% PEG 3350, 0.15 M Na nitrate, 15% ethylene glycol, 0.1 M bis-tris propane pH 7.6. Vol ratio 1:1
|
Resolution 1.30 Å R-free 0.215 |
| 8P9G Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB390 Deposited 2023-06-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | X9K ~{N}-(2-aminophenyl)-4-[(~{E})-(6-methyl-7-oxidanyl-1~{H}-indol-4-yl)diazenyl]benzamide × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein solution: 10 mg/mL in 25 mM HEPES pH 7.5, 150 mM NaCl, 0.5 mM TCEP, 5% glycerol, 1 mM inhibitor NB390. Crystallization buffer: 25% PEG 3350, 0.2 M Na formate, 15% ethylene glycol, 0.1 M bis-tris propane pH 7.9. Vol. ratio 1:1
|
Resolution 1.10 Å R-free 0.183 |
| 8P9H Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB437 Deposited 2023-06-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | X9C ~{N}-(2-aminophenyl)-2-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)quinoline-6-carboxamide × 1 EDO 1,2-ETHANEDIOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein solution: 10 mg/mL in 25 mM HEPES pH 7.5, 150 mM NaCl, 0.5 mM TCEP, 5% glycerol, 1 mM inhibitor NB437. Reservoir buffer: 25% PEG 3350, 0.2 M Na nitrate, 15% ethylene glycol, 0.1 M bis-tris propane pH 7.9. Vol. ratio 1:2
|
Resolution 1.19 Å R-free 0.173 |
| 8P9I Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB462 Deposited 2023-06-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | X8T ~{N}-(2-aminophenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide × 1 EDO 1,2-ETHANEDIOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein solution: 10 mg/mL in 25 mM HEPES pH 7.5, 150 mM NaCl, 0.5 mM TCEP, 5% glycerol, 1 mM inhibitor NB462. Crystallization buffer: 24% PEG 3350, 0.15 M Na formate, 15% ethylene glycol, 0.1 M bis-tris propane pH 7.6. Vol. ratio 1:2
|
Resolution 1.23 Å R-free 0.193 |
| 8P9I Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB462 Deposited 2023-06-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | X8T ~{N}-(2-aminophenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide × 1 EDO 1,2-ETHANEDIOL × 7 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein solution: 10 mg/mL in 25 mM HEPES pH 7.5, 150 mM NaCl, 0.5 mM TCEP, 5% glycerol, 1 mM inhibitor NB462. Crystallization buffer: 24% PEG 3350, 0.15 M Na formate, 15% ethylene glycol, 0.1 M bis-tris propane pH 7.6. Vol. ratio 1:2
|
Resolution 1.23 Å R-free 0.193 |
| 8P9J Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB500 Deposited 2023-06-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | X8O ~{N}-(2-aminophenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide × 1 EDO 1,2-ETHANEDIOL × 7 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein solution: 10 mg/mL in 25 mM HEPES pH 7.5, 150 mM NaCl, 0.5 mM TCEP, 5% glycerol, 1 mM inhibitor NB500.
Crystallization buffer: 25% PEG 3350, 0.1 M Na nitrate, 15% ethylene glycol, 0.1 M bis-tris propane pH 7.3. Vol ratio 1:1
|
Resolution 1.42 Å R-free 0.206 |
| 8P9K Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB503 Deposited 2023-06-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 6 X9U ~{N}-(2-azanyl-5-phenyl-phenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein solution: 10 mg/mL in 25 mM HEPES pH 7.5, 150 mM NaCl, 0.5 mM TCEP, 5% glycerol, 1 mM inhibitor NB503.
Crystallization buffer: 25% PEG 3350, 0.1 M Na malonate pH 7, 15% ethylene glycol, 0.1 M bis-tris propane pH 7.3. Vol ratio 1:2
|
Resolution 1.25 Å R-free 0.175 |
| 8P9L Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB512 Deposited 2023-06-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | XA3 ~{N}-(2-azanyl-5-phenyl-phenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein solution: 10 mg/mL in 25 mM HEPES pH 7.5, 150 mM NaCl, 0.5 mM TCEP, 5% glycerol, 1 mM inhibitor NB512. Reservoir buffer: 24% PEG 3350, 0.1 M Na/K Tartrate, 10% ethylene glycol, 0.1 M bis-tris propane pH 7.3. Vol ratio 1:2
|
Resolution 1.29 Å R-free 0.188 |
| 8PIQ Crystal Structure of BRD4-BD1 with BI894999 Deposited 2023-06-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | ZHO ~{N},3-dimethyl-6-[6-(4-methylpiperazin-1-yl)-1-(phenylmethyl)benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine × 1 EDO 1,2-ETHANEDIOL × 2 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；100mM Imidazole pH 6.9
13.5% w/v PEG8000
|
Resolution 1.12 Å R-free 0.187 |
| 8PXA N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (S)-5-(1-((1-(1-isopropylpiperidine-4-carbonyl)piperidin-3-yl)methyl)-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one Deposited 2023-07-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–168（125 aa）
|
Not recorded | I0Z 1,3-dimethyl-5-[1-[[(3~{S})-1-(1-propan-2-ylpiperidin-4-yl)carbonylpiperidin-3-yl]methyl]benzimidazol-2-yl]pyridin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；0.1M Tris pH8.5, 12% w/v PEG4K
|
Resolution 1.30 Å R-free 0.217 |
| 8PXM N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (1R,1'R)-7,7'-(pentane-1,5-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one) Deposited 2023-07-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | ZTY (1R)-7-[5-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]pentoxy]-1,3-dimethyl-1H-3-benzazepin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；0.1M Tris pH8.5, 0.2M lithium sulphate, 16% w/v PEG4K
|
Resolution 2.38 Å R-free 0.309 |
| 8PXM N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (1R,1'R)-7,7'-(pentane-1,5-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one) Deposited 2023-07-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；0.1M Tris pH8.5, 0.2M lithium sulphate, 16% w/v PEG4K
|
Resolution 2.38 Å R-free 0.309 |
| 8PXN N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (1R,1'R)-7,7'-(ethane-1,2-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one) Deposited 2023-07-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 ZTT (1R)-7-[2-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]ethoxy]-1,3-dimethyl-1H-3-benzazepin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；0.1M Tris pH8.5, 12% w/v 4K
|
Resolution 1.95 Å R-free 0.270 |
| 8PXN N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (1R,1'R)-7,7'-(ethane-1,2-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one) Deposited 2023-07-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；0.1M Tris pH8.5, 12% w/v 4K
|
Resolution 1.95 Å R-free 0.270 |
| 8PXN N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (1R,1'R)-7,7'-(ethane-1,2-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one) Deposited 2023-07-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
44–168（125 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；0.1M Tris pH8.5, 12% w/v 4K
|
Resolution 1.95 Å R-free 0.270 |
| 8PXN N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (1R,1'R)-7,7'-(ethane-1,2-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one) Deposited 2023-07-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 ZTT (1R)-7-[2-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]ethoxy]-1,3-dimethyl-1H-3-benzazepin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；0.1M Tris pH8.5, 12% w/v 4K
|
Resolution 1.95 Å R-free 0.270 |
| 8Q34 Crystal structure of the first bromodomain of human BRD4 in complex with the ligand ZZ001229a Deposited 2023-08-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–171（128 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 IX4 ~{N}-(1~{H}-imidazo[4,5-b]pyridin-2-ylmethyl)-3-(3-methyl-1,2-diazirin-3-yl)propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；20% PEG6000 -- 10% ethylene glycol -- 0.1M HEPES pH 7.0 -- 0.2M sodium chloride
|
Resolution 1.48 Å R-free 0.216 |
| 8Q34 Crystal structure of the first bromodomain of human BRD4 in complex with the ligand ZZ001229a Deposited 2023-08-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–171（128 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 IX4 ~{N}-(1~{H}-imidazo[4,5-b]pyridin-2-ylmethyl)-3-(3-methyl-1,2-diazirin-3-yl)propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；20% PEG6000 -- 10% ethylene glycol -- 0.1M HEPES pH 7.0 -- 0.2M sodium chloride
|
Resolution 1.48 Å R-free 0.216 |
| 8Q34 Crystal structure of the first bromodomain of human BRD4 in complex with the ligand ZZ001229a Deposited 2023-08-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
44–171（128 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 IX4 ~{N}-(1~{H}-imidazo[4,5-b]pyridin-2-ylmethyl)-3-(3-methyl-1,2-diazirin-3-yl)propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；20% PEG6000 -- 10% ethylene glycol -- 0.1M HEPES pH 7.0 -- 0.2M sodium chloride
|
Resolution 1.48 Å R-free 0.216 |
| 8Q34 Crystal structure of the first bromodomain of human BRD4 in complex with the ligand ZZ001229a Deposited 2023-08-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
44–171（128 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 IX4 ~{N}-(1~{H}-imidazo[4,5-b]pyridin-2-ylmethyl)-3-(3-methyl-1,2-diazirin-3-yl)propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；20% PEG6000 -- 10% ethylene glycol -- 0.1M HEPES pH 7.0 -- 0.2M sodium chloride
|
Resolution 1.48 Å R-free 0.216 |
| 8QAL Crystal Structure of the first bromodomain of BRD4 in complex with acetyl-pyrrole derivative compound 83 Deposited 2023-08-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Mutation：First bromodomain (residues 1796-1899) | GQX 2-[4-(3-methyl-4-oxidanylidene-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；16% PEG 3350, 20% ethylene glycol
|
Resolution 1.30 Å R-free 0.171 |
| 8QAN Crystal Structure of the first bromodomain of BRD4 in complex with acetyl-pyrrole derivative compound 79 Deposited 2023-08-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Mutation：First bromodomain (residues 1796-1899) | GKI 1-[2-methyl-4-(3-methylbutyl)-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；16% PEG 3350, 20% ethylene glycol
|
Resolution 1.25 Å R-free 0.176 |
| 8QAP Crystal Structure of the first bromodomain of BRD4 in complex with acetyl-pyrrole derivative compound 2 Deposited 2023-08-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Mutation：First bromodomain (residues 1796-1899) | Q9U 2-[4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-2~{H}-isoindol-1-yl)-1,3-thiazol-2-yl]guanidine × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；16% PEG 3350, 20% ethylene glycol
|
Resolution 1.40 Å R-free 0.186 |
| 8QAR Crystal Structure of the first bromodomain of BRD4 in complex with acetyl-pyrrole derivative compound 98 Deposited 2023-08-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Mutation：First bromodomain (residues 1796-1899) | GI0 3-methyl-1-[2-[4-[(4-methyl-1~{H}-pyrazol-3-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；16% PEG 3350, 20% ethylene glycol
|
Resolution 1.50 Å R-free 0.201 |
| 8R5H Ubiquitin ligation to neosubstrate by a cullin-RING E3 ligase & Cdc34: NEDD8-CUL2-RBX1-ELOB/C-VHL-MZ1 with trapped UBE2R2~donor UB-BRD4 BD2 Deposited 2023-11-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric |
Chain F
346–460（115 aa）
|
Mutation：C356A C357A K368C C391A C429A | ZN ZINC ION × 3 SY8 5-azanylpentan-2-one × 1 759 (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE-PROPANE
|
Resolution 3.44 Å |
| 8RQ9 Crystal structure of PROTAC CFT-1297 in complex with CRBN-midi and BRD4(BD2) Deposited 2024-01-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
333–460（128 aa）
|
Not recorded | A1H2F (3~{S})-3-[7-[1-[7-[4-[6-(4-chlorophenyl)-1-methyl-spiro[[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-8-yl]pyrazol-1-yl]heptyl]piperidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；20% (w/v) PEG 3350, 0.2 M sodium citrate and 0.1 M Bis-Tris Propane pH 7.5
|
Resolution 2.91 Å R-free 0.293 |
| 8RQ9 Crystal structure of PROTAC CFT-1297 in complex with CRBN-midi and BRD4(BD2) Deposited 2024-01-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
333–460（128 aa）
|
Not recorded | A1H2F (3~{S})-3-[7-[1-[7-[4-[6-(4-chlorophenyl)-1-methyl-spiro[[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-8-yl]pyrazol-1-yl]heptyl]piperidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；20% (w/v) PEG 3350, 0.2 M sodium citrate and 0.1 M Bis-Tris Propane pH 7.5
|
Resolution 2.91 Å R-free 0.293 |
| 8RWZ Open non-crosslinked structure Brd4BD2-MZ1-(NEDD8)-CRL2VHL Deposited 2024-02-05 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric |
Chain A
347–460（114 aa）
|
Not recorded | 759 (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 ZN ZINC ION × 3 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 4.00 Å |
| 8RX0 (NEDD8)-CRL2VHL-MZ1-Brd4BD2-Ub(G76S, K48C)-UBE2R1(C93K, S138C, C191S, C223S)-Ub Deposited 2024-02-05 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 9 PDB declaration: nonameric |
Chain A
349–459（111 aa）
|
Not recorded | 759 (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 ZN ZINC ION × 3 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.70 Å |
| 8V92 BRD4 BD1 liganded with macrocyclic compound 2b (JJ-II-352A) Deposited 2023-12-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | A1AAL (4bS)-1-ethyl-21-methyl-4b,11,12,22-tetrahydro-2H,10H,18H-dibenzo[13',14':6',7'][1,5,9]trioxacyclotetradecino[12',11':4,5]pyrido[2,3-d]pyrimidine-2,4,20(1H,3H)-trione × 1 EDO 1,2-ETHANEDIOL × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；50 mM Tris pH 8.5, 0.1 M ammonium sulfate, 12.5% PEG 3,350
|
Resolution 1.27 Å R-free 0.158 |
| 8V9F BRD4 BD1 liganded with macrocyclic compound 2d (JJ-II-363A) Deposited 2023-12-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | YPB (4bS)-1-ethyl-7,20-dimethyl-4b,10,11,21-tetrahydro-2H,17H-dibenzo[12',13':5',6'][1,4,8]trioxacyclotridecino[11',10':4,5]pyrido[2,3-d]pyrimidine-2,4,19(1H,3H)-trione × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；0.2 M Ammonium sulfate, 0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3,350
|
Resolution 1.22 Å R-free 0.200 |
| 8WIU Bromodomain and Extra-terminal Domain (BET) BRD4 Deposited 2023-09-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–165（124 aa）
Fragment：bromodomain 1
|
Not recorded | WPR 7-[5-[1-(cyclopropylmethyl)-3,5-dimethyl-pyrazol-4-yl]pyridin-3-yl]-1~{H}-imidazo[4,5-b]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Ammonium acetate, 0.1 M BIS-TRIS pH 5.5, 18-28% w/v Polyethylene glycol 3,350
|
Resolution 1.40 Å R-free 0.236 |
| 8WQO Crystal structure of BRD4-BD1 bound with DI106 Deposited 2023-10-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–165（124 aa）
Fragment：bromodomain 1
|
Not recorded | X3L (3~{R})-6-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；3.4 M sodium formate and 10 % glycerol
|
Resolution 1.13 Å R-free 0.212 |
| 8WXY Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 23 Deposited 2023-10-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
44–168（125 aa）
Chain B
44–168（125 aa）
Chain C
44–168（125 aa）
|
Not recorded | XGN 5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one × 3 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.9；277 K；1.8 M Sodium phosphate monobasic monohydrate, Potassium phosphate dibasic / pH 6.9
|
Resolution 2.87 Å R-free 0.249 |
| 8WY3 Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 21 Deposited 2023-10-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
44–168（125 aa）
Chain B
44–168（125 aa）
Chain C
44–168（125 aa）
|
Not recorded | XHE ~{N}-cyclopropyl-2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]ethanamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；2.0 M Sodium formate, 0.1 M Tris pH 8.5
|
Resolution 2.78 Å R-free 0.234 |
| 8WY7 Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 22 Deposited 2023-10-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
44–168（125 aa）
Chain B
44–168（125 aa）
Chain C
44–168（125 aa）
|
Not recorded | XHN 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；2.0 M Sodium formate, 0.1 M Tris pH 8.5
|
Resolution 2.83 Å R-free 0.281 |
| 8WYP High Resolution Crystal Structure of Brd4 BD-1 in Complex with a Novel Inhibitor Precursor Deposited 2023-10-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–167（124 aa）
|
Not recorded | XUK 3-bromanylimidazo[1,2-a]pyridin-6-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；4.0 M sodium formate and 200 mM NDSB-201
|
Resolution 1.24 Å R-free 0.214 |
| 8X7G Crystal structure of the ternary complex of GID4-PROTAC(NEP108)-BRD4(BD1). Deposited 2023-11-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
44–168（125 aa）
|
Not recorded | YAX 2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[[2-[4-[2-(1~{H}-indol-2-ylmethylamino)ethanoylamino]cyclohexyl]-3~{H}-benzimidazol-5-yl]oxy]ethoxy]ethyl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1M Bis-Tris pH 6.5, 25% (v/v) polyethylene glycol 300, 30% (v/v) galactose
|
Resolution 2.70 Å R-free 0.266 |
| 8X7H Crystal structure of the ternary complex of GID4-PROTAC(NEP162)-BRD4(BD1). Deposited 2023-11-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
44–168（125 aa）
|
Not recorded | YBI ~{N}-[4-[6-[3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoyl]piperazin-1-yl]propoxy]-1~{H}-benzimidazol-2-yl]cyclohexyl]-2-(1~{H}-indol-2-ylmethylamino)ethanamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.2M potassium sodium tartrate tetrahydrate, 0.1M Bis-Tris pH 6.5, 10% (w/v) polyethylene glycol 10000
|
Resolution 2.90 Å R-free 0.301 |
| 8X7H Crystal structure of the ternary complex of GID4-PROTAC(NEP162)-BRD4(BD1). Deposited 2023-11-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
44–168（125 aa）
|
Not recorded | YBI ~{N}-[4-[6-[3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoyl]piperazin-1-yl]propoxy]-1~{H}-benzimidazol-2-yl]cyclohexyl]-2-(1~{H}-indol-2-ylmethylamino)ethanamide × 1 GOL GLYCEROL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.2M potassium sodium tartrate tetrahydrate, 0.1M Bis-Tris pH 6.5, 10% (w/v) polyethylene glycol 10000
|
Resolution 2.90 Å R-free 0.301 |
| 8X7H Crystal structure of the ternary complex of GID4-PROTAC(NEP162)-BRD4(BD1). Deposited 2023-11-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain F
44–168（125 aa）
|
Not recorded | YBI ~{N}-[4-[6-[3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoyl]piperazin-1-yl]propoxy]-1~{H}-benzimidazol-2-yl]cyclohexyl]-2-(1~{H}-indol-2-ylmethylamino)ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.2M potassium sodium tartrate tetrahydrate, 0.1M Bis-Tris pH 6.5, 10% (w/v) polyethylene glycol 10000
|
Resolution 2.90 Å R-free 0.301 |
| 8X7H Crystal structure of the ternary complex of GID4-PROTAC(NEP162)-BRD4(BD1). Deposited 2023-11-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain H
44–168（125 aa）
|
Not recorded | YBI ~{N}-[4-[6-[3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoyl]piperazin-1-yl]propoxy]-1~{H}-benzimidazol-2-yl]cyclohexyl]-2-(1~{H}-indol-2-ylmethylamino)ethanamide × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.2M potassium sodium tartrate tetrahydrate, 0.1M Bis-Tris pH 6.5, 10% (w/v) polyethylene glycol 10000
|
Resolution 2.90 Å R-free 0.301 |
| 8YMB The crystal structure of SHD931 in complex with Brd4-BD2 and VCB Deposited 2024-03-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
333–460（128 aa）
|
Not recorded | CL CHLORIDE ION × 5 A1LY0 SHD931 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；1500 mM Ammonium sulfate, 100 mM Tris base/ Hydrochloric acid, pH 8.5, 12% (v/v) Glycerol
|
Resolution 2.95 Å R-free 0.270 |
| 8YMB The crystal structure of SHD931 in complex with Brd4-BD2 and VCB Deposited 2024-03-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain F
333–460（128 aa）
|
Not recorded | CL CHLORIDE ION × 3 A1LY0 SHD931 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；1500 mM Ammonium sulfate, 100 mM Tris base/ Hydrochloric acid, pH 8.5, 12% (v/v) Glycerol
|
Resolution 2.95 Å R-free 0.270 |
| 8YME BRD4-BD1 in complex with N-cyclohexyl-1-methyl-6-{[5-methyl-7-(1-methylpyrazol-3-yl)-4-oxo-pyrazolo[4,3-c]pyridin-2-yl]methyl}azepan-1-ium-4-carboxamide 2,2,2-trifluoroacetate Deposited 2024-03-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | A1LZZ (4R,6S)-N-cyclohexyl-1-methyl-6-[[5-methyl-7-(1-methylpyrazol-3-yl)-4-oxidanylidene-pyrazolo[4,3-c]pyridin-2-yl]methyl]azepane-4-carboxamide × 1 EDO 1,2-ETHANEDIOL × 2 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；293 K；0.1M Hepes pH 7.0, 5% MgCl2, 20% PEG 6000
|
Resolution 1.18 Å R-free 0.186 |
| 8YMF BRD4-BD1 in complex with 7-[2-(cyclopropylmethoxy)phenyl]-5-methyl-2-[(1-methylsulfonyl-4-piperidyl)methyl]pyrazolo[4,3-c]pyridin-4-one Deposited 2024-03-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | A1LZB 7-[2-(cyclopropylmethoxy)phenyl]-5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazolo[4,3-c]pyridin-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；0.1M Hepes pH 7.0, 5% MgCl2, 20% PEG 6000
|
Resolution 1.01 Å R-free 0.171 |
| 8YMG BRD4-BD1 in complex with 7-[4-chloro-1-(tetrahydropyran-4-ylmethyl)imidazol-2-yl]-5-methyl-2-{[(2R)-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl}furo[3,2-c]pyridin-4-one Deposited 2024-03-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | A1LZC 7-[4-chloro-1-(tetrahydropyran-4-ylmethyl)imidazol-2-yl]-5-methyl-2-{[(2R)-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl}furo[3,2-c]pyridin-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；293 K；0.1M Hepes pH 7.0, 5% MgCl2, 20% PEG 6000
|
Resolution 1.01 Å R-free 0.162 |
| 8YMH BRD4-BD1 in complex with 5-methyl-2-{[(2R)-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl}-7-(1-methylpyrazol-3-yl)furo[3,2-c]pyridin-4-one Deposited 2024-03-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | A1LZE 5-methyl-2-{[(2R)-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl}-7-(1-methylpyrazol-3-yl)furo[3,2-c]pyridin-4-one × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；0.1M Hepes pH 7.0, 5% MgCl2, 20% PEG 6000
|
Resolution 1.04 Å R-free 0.208 |
| 8YMI BRD4-BD1 in complex with 2-{[(3S)-1-benzylpyrrolidin-3-yl]methyl}-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one Deposited 2024-03-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | A1LZF 2-{[(3S)-1-benzylpyrrolidin-3-yl]methyl}-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；293 K；0.1M Hepes pH 7.0, 5% MgCl2, 20% PEG 6000
|
Resolution 1.01 Å R-free 0.211 |
| 8ZM8 Crystal Structure of the first bromodomain of human BRD4 BD1 in complex with the inhibitor Y13221 Deposited 2024-05-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | A1L1X 2-[2-ethyl-4-(methoxymethyl)-1~{H}-imidazol-5-yl]-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；1.0 M Sodium phosphate monobasic monohydrate, Potassium phosphate dibasic / pH 8.2
|
Resolution 3.00 Å R-free 0.265 |
| 8ZM8 Crystal Structure of the first bromodomain of human BRD4 BD1 in complex with the inhibitor Y13221 Deposited 2024-05-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | A1L1X 2-[2-ethyl-4-(methoxymethyl)-1~{H}-imidazol-5-yl]-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；1.0 M Sodium phosphate monobasic monohydrate, Potassium phosphate dibasic / pH 8.2
|
Resolution 3.00 Å R-free 0.265 |
| 8ZM8 Crystal Structure of the first bromodomain of human BRD4 BD1 in complex with the inhibitor Y13221 Deposited 2024-05-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
44–168（125 aa）
|
Not recorded | A1L1X 2-[2-ethyl-4-(methoxymethyl)-1~{H}-imidazol-5-yl]-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；1.0 M Sodium phosphate monobasic monohydrate, Potassium phosphate dibasic / pH 8.2
|
Resolution 3.00 Å R-free 0.265 |
| 8ZMB Crystal Structure of the first bromodomain of human BRD4 BD1 in complex with the inhibitor Y13195 Deposited 2024-05-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | A1L0Y 7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methyl-2-(2-phenyl-1H-imidazol-5-yl)furo[3,2-c]pyridin-4(5H)-one × 1 DMS DIMETHYL SULFOXIDE × 1 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M BIS-TRIS pH 6.5, 2.0 M Ammonium sulfate
|
Resolution 2.79 Å R-free 0.244 |
| 8ZMB Crystal Structure of the first bromodomain of human BRD4 BD1 in complex with the inhibitor Y13195 Deposited 2024-05-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | A1L0Y 7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methyl-2-(2-phenyl-1H-imidazol-5-yl)furo[3,2-c]pyridin-4(5H)-one × 1 DMS DIMETHYL SULFOXIDE × 2 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M BIS-TRIS pH 6.5, 2.0 M Ammonium sulfate
|
Resolution 2.79 Å R-free 0.244 |
| 8ZMB Crystal Structure of the first bromodomain of human BRD4 BD1 in complex with the inhibitor Y13195 Deposited 2024-05-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
44–168（125 aa）
|
Not recorded | A1L0Y 7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methyl-2-(2-phenyl-1H-imidazol-5-yl)furo[3,2-c]pyridin-4(5H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M BIS-TRIS pH 6.5, 2.0 M Ammonium sulfate
|
Resolution 2.79 Å R-free 0.244 |
| 8ZMQ Crystal Structure of the second bromodomain of human BRD4 BD2 in complex with the inhibitor Y13190 Deposited 2024-05-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
333–460（128 aa）
|
Not recorded | A1L12 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.274 |
| 8ZMQ Crystal Structure of the second bromodomain of human BRD4 BD2 in complex with the inhibitor Y13190 Deposited 2024-05-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 10 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain J
333–460（128 aa）
|
Not recorded | A1L12 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.274 |
| 8ZMQ Crystal Structure of the second bromodomain of human BRD4 BD2 in complex with the inhibitor Y13190 Deposited 2024-05-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 11 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain K
333–460（128 aa）
|
Not recorded | A1L12 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.274 |
| 8ZMQ Crystal Structure of the second bromodomain of human BRD4 BD2 in complex with the inhibitor Y13190 Deposited 2024-05-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 12 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain L
333–460（128 aa）
|
Not recorded | A1L12 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.274 |
| 8ZMQ Crystal Structure of the second bromodomain of human BRD4 BD2 in complex with the inhibitor Y13190 Deposited 2024-05-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 13 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain M
333–460（128 aa）
|
Not recorded | A1L12 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.274 |
| 8ZMQ Crystal Structure of the second bromodomain of human BRD4 BD2 in complex with the inhibitor Y13190 Deposited 2024-05-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 14 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain N
333–460（128 aa）
|
Not recorded | A1L12 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.274 |
| 8ZMQ Crystal Structure of the second bromodomain of human BRD4 BD2 in complex with the inhibitor Y13190 Deposited 2024-05-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 15 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain O
333–460（128 aa）
|
Not recorded | A1L12 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.274 |
| 8ZMQ Crystal Structure of the second bromodomain of human BRD4 BD2 in complex with the inhibitor Y13190 Deposited 2024-05-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 16 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain P
333–460（128 aa）
|
Not recorded | A1L12 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.274 |
| 8ZMQ Crystal Structure of the second bromodomain of human BRD4 BD2 in complex with the inhibitor Y13190 Deposited 2024-05-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 17 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain Q
333–460（128 aa）
|
Not recorded | A1L12 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.274 |
| 8ZMQ Crystal Structure of the second bromodomain of human BRD4 BD2 in complex with the inhibitor Y13190 Deposited 2024-05-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 18 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain R
333–460（128 aa）
|
Not recorded | A1L12 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.274 |
| 8ZMQ Crystal Structure of the second bromodomain of human BRD4 BD2 in complex with the inhibitor Y13190 Deposited 2024-05-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 19 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain S
333–460（128 aa）
|
Not recorded | A1L12 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.274 |
| 8ZMQ Crystal Structure of the second bromodomain of human BRD4 BD2 in complex with the inhibitor Y13190 Deposited 2024-05-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
333–460（128 aa）
|
Not recorded | A1L12 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one × 1 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.274 |
| 8ZMQ Crystal Structure of the second bromodomain of human BRD4 BD2 in complex with the inhibitor Y13190 Deposited 2024-05-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 20 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain T
333–460（128 aa）
|
Not recorded | A1L12 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.274 |
| 8ZMQ Crystal Structure of the second bromodomain of human BRD4 BD2 in complex with the inhibitor Y13190 Deposited 2024-05-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
333–460（128 aa）
|
Not recorded | A1L12 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.274 |
| 8ZMQ Crystal Structure of the second bromodomain of human BRD4 BD2 in complex with the inhibitor Y13190 Deposited 2024-05-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
333–460（128 aa）
|
Not recorded | A1L12 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.274 |
| 8ZMQ Crystal Structure of the second bromodomain of human BRD4 BD2 in complex with the inhibitor Y13190 Deposited 2024-05-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
333–460（128 aa）
|
Not recorded | A1L12 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.274 |
| 8ZMQ Crystal Structure of the second bromodomain of human BRD4 BD2 in complex with the inhibitor Y13190 Deposited 2024-05-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
333–460（128 aa）
|
Not recorded | A1L12 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.274 |
| 8ZMQ Crystal Structure of the second bromodomain of human BRD4 BD2 in complex with the inhibitor Y13190 Deposited 2024-05-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain G
333–460（128 aa）
|
Not recorded | A1L12 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.274 |
| 8ZMQ Crystal Structure of the second bromodomain of human BRD4 BD2 in complex with the inhibitor Y13190 Deposited 2024-05-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain H
333–460（128 aa）
|
Not recorded | A1L12 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.274 |
| 8ZMQ Crystal Structure of the second bromodomain of human BRD4 BD2 in complex with the inhibitor Y13190 Deposited 2024-05-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 9 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain I
333–460（128 aa）
|
Not recorded | A1L12 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 10% v/v Jeffamine M-600
|
Resolution 2.20 Å R-free 0.274 |
| 9C5V Cryo EM structure of a DCAF2:degrader:BRD4 ternary complex Deposited 2024-06-06 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain D
49–170（122 aa）
|
Not recorded | A1AUO N-({4-[(4-{[1'-(chloroacetyl)-3'-oxo-3',4'-dihydro-1'H-spiro[cyclopentane-1,2'-quinoxalin]-6'-yl]oxy}piperidin-1-yl)methyl]phenyl}methyl)-2-[(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.36 Å |
| 9F1J First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 14 Deposited 2024-04-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
43–168（126 aa）
Fragment：First bromodomain, UNP residues 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 A1H84 N-[2-[2-[2-[2-[2-[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]butanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein solution:10 mg/mL in 25 mM HEPES pH 7.5, 150 mM NaCl, 0.5 mM TCEP, 5% glycerol, 1 mM degrader 14.
Crystallization condition: 25% PEG 3350, 0.25 M sodium nitrate, 15% ethylene glycol, 0.1 M bis-tris propane pH 8.2.
|
Resolution 1.13 Å R-free 0.185 |
| 9F1K First bromodomain of BRD4 in complex with ISOX-DUAL based inhibitor 30 Deposited 2024-04-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：First bromodomain, UNP residues 44-168
|
Not recorded | A1H81 2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]-N-(2-methoxyethyl)ethanamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein solution: 10 mg/mL in 25 mM HEPES pH 7.5, 150 mM NaCl, 0.5 mM TCEP, 5% glycerol, 2 mM inhibitor 30.
Crystallization condition: 25% PEG 3350, 0.3 M sodium nitrate, 15% ethylene glycol, 0.1 M bis-tris propane pH 8.5.
|
Resolution 1.61 Å R-free 0.215 |
| 9F1L First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 35 Deposited 2024-04-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 4 A1H83 N-[2-[2-[(3R)-2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethyl]-2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein solution: 10 mg/mL in 25 mM HEPES pH 7.5, 150 mM NaCl, 0.5 mM TCEP, 5% glycerol, 1 mM degrader 35.
Crystallization condition: 25% PEG 3350, 0.2 M sodium nitrate, 15% ethylene glycol, 0.1 M bis-tris propane pH 7.9.
|
Resolution 1.30 Å R-free 0.182 |
| 9F1M First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 45 Deposited 2024-04-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
Fragment：First bromodomain, UNP residues 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 NA SODIUM ION × 1 A1H80 1-[2-[7-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]heptanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein solution: 10 mg/mL in 25 mM HEPES pH 7.5, 150 mM NaCl, 0.5 mM TCEP, 5% glycerol, 2 mM degrader 45
Crystallization condition: 24% PEG 3350, 0.3 M sodium nitrate, 15% ethylene glycol, 0.1 M bis-tris propane pH 8.5.
|
Resolution 1.90 Å R-free 0.237 |
| 9F1M First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 45 Deposited 2024-04-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：First bromodomain, UNP residues 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 A1H80 1-[2-[7-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]heptanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein solution: 10 mg/mL in 25 mM HEPES pH 7.5, 150 mM NaCl, 0.5 mM TCEP, 5% glycerol, 2 mM degrader 45
Crystallization condition: 24% PEG 3350, 0.3 M sodium nitrate, 15% ethylene glycol, 0.1 M bis-tris propane pH 8.5.
|
Resolution 1.90 Å R-free 0.237 |
| 9F1M First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 45 Deposited 2024-04-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
44–168（125 aa）
Fragment：First bromodomain, UNP residues 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 NA SODIUM ION × 1 A1H80 1-[2-[7-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]heptanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein solution: 10 mg/mL in 25 mM HEPES pH 7.5, 150 mM NaCl, 0.5 mM TCEP, 5% glycerol, 2 mM degrader 45
Crystallization condition: 24% PEG 3350, 0.3 M sodium nitrate, 15% ethylene glycol, 0.1 M bis-tris propane pH 8.5.
|
Resolution 1.90 Å R-free 0.237 |
| 9F1M First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 45 Deposited 2024-04-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
44–168（125 aa）
Fragment：First bromodomain, UNP residues 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 NA SODIUM ION × 1 A1H80 1-[2-[7-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]heptanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein solution: 10 mg/mL in 25 mM HEPES pH 7.5, 150 mM NaCl, 0.5 mM TCEP, 5% glycerol, 2 mM degrader 45
Crystallization condition: 24% PEG 3350, 0.3 M sodium nitrate, 15% ethylene glycol, 0.1 M bis-tris propane pH 8.5.
|
Resolution 1.90 Å R-free 0.237 |
| 9F1N First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 46 Deposited 2024-04-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 NA SODIUM ION × 3 A1H9H (2S,4R)-1-[(2S)-2-[9-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]nonanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-4H-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein solution:10 mg/mL in 25 mM HEPES pH 7.5, 150 mM NaCl, 0.5 mM TCEP, 5% glycerol, 2 mM degrader 46
Crystallization condition: 25% PEG 3350, 0.3 M sodium malonate pH 7, 10% ethylene glycol, 0.1 M bis-tris propane pH 8.5.
|
Resolution 1.71 Å R-free 0.232 |
| 9F1N First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 46 Deposited 2024-04-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 A1H9H (2S,4R)-1-[(2S)-2-[9-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]nonanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-4H-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein solution:10 mg/mL in 25 mM HEPES pH 7.5, 150 mM NaCl, 0.5 mM TCEP, 5% glycerol, 2 mM degrader 46
Crystallization condition: 25% PEG 3350, 0.3 M sodium malonate pH 7, 10% ethylene glycol, 0.1 M bis-tris propane pH 8.5.
|
Resolution 1.71 Å R-free 0.232 |
| 9F1N First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 46 Deposited 2024-04-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
44–168（125 aa）
|
Not recorded | NA SODIUM ION × 1 A1H9H (2S,4R)-1-[(2S)-2-[9-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]nonanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-4H-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein solution:10 mg/mL in 25 mM HEPES pH 7.5, 150 mM NaCl, 0.5 mM TCEP, 5% glycerol, 2 mM degrader 46
Crystallization condition: 25% PEG 3350, 0.3 M sodium malonate pH 7, 10% ethylene glycol, 0.1 M bis-tris propane pH 8.5.
|
Resolution 1.71 Å R-free 0.232 |
| 9F1N First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 46 Deposited 2024-04-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 A1H9H (2S,4R)-1-[(2S)-2-[9-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]nonanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-4H-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein solution:10 mg/mL in 25 mM HEPES pH 7.5, 150 mM NaCl, 0.5 mM TCEP, 5% glycerol, 2 mM degrader 46
Crystallization condition: 25% PEG 3350, 0.3 M sodium malonate pH 7, 10% ethylene glycol, 0.1 M bis-tris propane pH 8.5.
|
Resolution 1.71 Å R-free 0.232 |
| 9FBY N-TERMINAL BROMODOMAIN OF HUMAN BRD4 with (5-(4-chloro-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one Deposited 2024-05-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 A1IB5 5-[4-chloranyl-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-pyridin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M MMT(Malic acid, MES, Tris) pH9.0,25% w/v PEG1500
|
Resolution 1.85 Å R-free 0.219 |
| 9FWX Crystal structure of BRD4 BD1 with MEN1404BS. Deposited 2024-07-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | A1IGX 3-methyl-~{N}-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；16.5 % PEG 3350, 0.1 M sodium nitrate, 8 % ethylene glycol
|
Resolution 1.25 Å R-free 0.190 |
| 9FXP Crystal structure of BRD4 BD1 with DI00626383. Deposited 2024-07-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | 5WX 4-methoxy-1,2-benzoxazol-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；16.5 % PEG 3350, 0.1 M sodium nitrate, 8 % ethylene glycol
|
Resolution 1.88 Å R-free 0.218 |
| 9HT0 A novel bottom-up approach to find lead-compounds in billion-sized libraries Deposited 2024-12-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | A1IXD ~{N}-methyl-4-[5-(2-methyl-1-oxidanylidene-isoquinolin-4-yl)-3-(pyrazol-1-ylmethyl)-1,2,4-triazol-1-yl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292.15 K；Morpheus 0.09M Halogens, 0.1M Buffer System 2 pH6.5, 50% v/v Precipitant Mix 2
|
Resolution 1.33 Å R-free 0.208 |
| 9HT1 A novel bottom-up approach to find lead-compounds in billion-sized libraries Deposited 2024-12-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；283.15 K；Morpheus 0.1 Amino acids, 0.1M Buffer system 3 pH 8.5 50% v/v precipitant Mix 1
|
Resolution 1.94 Å R-free 0.222 |
| 9HT1 A novel bottom-up approach to find lead-compounds in billion-sized libraries Deposited 2024-12-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
|
Not recorded | A1IXE 1-(2,8-dioxa-5-azaspiro[3.6]decan-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone × 1 P6G HEXAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；283.15 K；Morpheus 0.1 Amino acids, 0.1M Buffer system 3 pH 8.5 50% v/v precipitant Mix 1
|
Resolution 1.94 Å R-free 0.222 |
| 9HT2 A novel bottom-up approach to find lead-compounds in billion-sized libraries Deposited 2024-12-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | A1IXF methyl 2,2,6,6-tetramethyl-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxidanylidene-ethyl]amino]oxane-4-carboxylate × 1 P4G 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；283.15 K；Morpheus 0.09 M Halogens, 0.1M Buffer system 3 pH 8.5 50% v/v precipitant mix 1
|
Resolution 1.42 Å R-free 0.186 |
| 9IV5 BRD4 in complex with compound7 Deposited 2024-07-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
42–168（127 aa）
|
Not recorded | A1D95 7-[2-fluoranyl-5-(oxetan-3-ylmethoxy)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；6 M sodium formate and 10 % glycerol
|
Resolution 1.59 Å R-free 0.247 |
| 9KEM Crystal structure of BRD4-BD1 in complex with H2AK5acK9ac Deposited 2024-11-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 10 PDB declaration: decameric |
Chain A
54–168（115 aa）
Chain B
54–168（115 aa）
Chain C
54–168（115 aa）
Chain D
54–168（115 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.94 Å R-free 0.252 |
| 9KT2 The crystal structure of BD1 in complex with BDS4 Deposited 2024-12-01 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289.15 K；0.15 M potassium bromide, 30% (v/v) PEG2000MME
|
Resolution 1.46 Å R-free 0.195 |
| 9MPD BRD4-BD1 in complex with cyclic peptide 4.1B Deposited 2024-12-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
347–464（118 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.01 M Zinc chloride, 0.1 M HEPES pH 7.0, 20 % w/v PEG 6000
|
Resolution 2.50 Å R-free 0.270 |
| 9MPD BRD4-BD1 in complex with cyclic peptide 4.1B Deposited 2024-12-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
347–464（118 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.01 M Zinc chloride, 0.1 M HEPES pH 7.0, 20 % w/v PEG 6000
|
Resolution 2.50 Å R-free 0.270 |
| 9MPI BRD4-BD1 in complex with cyclic peptide 4.1A Deposited 2024-12-30 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
42–168（127 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.2；291 K；0.2 M Sodium formate, 20 % w/v PEG 3350
|
Resolution 2.87 Å R-free 0.325 |
| 9MXK BRD4-BD1 in complex with cyclic peptide 4.1C Deposited 2025-01-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
42–168（127 aa）
|
Not recorded | 1PE PENTAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M HEPES pH 7.5, 42% v/v Polyethylene glycol 200
|
Resolution 1.73 Å R-free 0.213 |
| 9MXK BRD4-BD1 in complex with cyclic peptide 4.1C Deposited 2025-01-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
42–168（127 aa）
|
Not recorded | 1PE PENTAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M HEPES pH 7.5, 42% v/v Polyethylene glycol 200
|
Resolution 1.73 Å R-free 0.213 |
| 9MXK BRD4-BD1 in complex with cyclic peptide 4.1C Deposited 2025-01-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain I
42–168（127 aa）
|
Not recorded | 1PE PENTAETHYLENE GLYCOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M HEPES pH 7.5, 42% v/v Polyethylene glycol 200
|
Resolution 1.73 Å R-free 0.213 |
| 9NN5 BET BRD4-BD1 in complex with peptide 9.2 Deposited 2025-03-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
42–168（127 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.2 M Ammonium chloride, 20% w/v Polyethylene glycol 3,350
|
Resolution 1.47 Å R-free 0.193 |
| 9NNT BET BRD4-BD1 in complex with peptide 6.1 Deposited 2025-03-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
42–168（127 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M Tris 8.0 Polyethylene glycol 400
|
Resolution 1.59 Å R-free 0.217 |
| 9NNT BET BRD4-BD1 in complex with peptide 6.1 Deposited 2025-03-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
42–168（127 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M Tris 8.0 Polyethylene glycol 400
|
Resolution 1.59 Å R-free 0.217 |
| 9NNT BET BRD4-BD1 in complex with peptide 6.1 Deposited 2025-03-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
42–168（127 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M Tris 8.0 Polyethylene glycol 400
|
Resolution 1.59 Å R-free 0.217 |
| 9QNV CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX with compound 2 Deposited 2025-03-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 4 A1I76 3-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole × 1 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1M bis-tris-propane pH 7.9, 20% PEG3350, 0.2M sodium fluoride, 10% ethylene glycol
|
Resolution 1.23 Å R-free 0.148 |
| 9QOB CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX with compound 4 Deposited 2025-03-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
43–168（126 aa）
Fragment：First bromodomain, UNP residues 44-168
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 A1I8D (5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1M bis-tris-propane pH 7.9, 20% PEG3350, 0.2M sodium fluoride, 10% ethylene glycol
|
Resolution 1.37 Å R-free 0.196 |
| 9QW8 FKBP12 in complex with bifunctional ligand 1ad and the first bromodomain of BRD4 Deposited 2025-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
44–168（125 aa）
|
Not recorded | A1JAZ ~{N}-[2-[2-[4-[[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-2-oxidanylidene-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl]methoxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethyl]-2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；22% PEG3350, 0.2 M NaCl, 0.1 M Tris-HCl pH 8.5
|
Resolution 1.80 Å R-free 0.243 |
| 9QW8 FKBP12 in complex with bifunctional ligand 1ad and the first bromodomain of BRD4 Deposited 2025-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
44–168（125 aa）
|
Not recorded | A1JAZ ~{N}-[2-[2-[4-[[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-2-oxidanylidene-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl]methoxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethyl]-2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；22% PEG3350, 0.2 M NaCl, 0.1 M Tris-HCl pH 8.5
|
Resolution 1.80 Å R-free 0.243 |
| 9R5N FKBP12 in complex with binfunctional ligand b3c and the first bromodomain of BRD4 Deposited 2025-05-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
44–168（125 aa）
|
Not recorded | A1JCU ~{tert}-butyl 2-[(9~{S})-7-[4-[3-[2-[2-[4-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-2-oxidanylidene-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl]-1,2,3-triazol-1-yl]ethoxy]ethanoylamino]prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；25% PEG3350, 0.2M ammonium thiocyanate, 0.1 M Tris-HCl pH 8.8
|
Resolution 3.00 Å R-free 0.312 |
| 9R5N FKBP12 in complex with binfunctional ligand b3c and the first bromodomain of BRD4 Deposited 2025-05-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
44–168（125 aa）
|
Not recorded | A1JCU ~{tert}-butyl 2-[(9~{S})-7-[4-[3-[2-[2-[4-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-2-oxidanylidene-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl]-1,2,3-triazol-1-yl]ethoxy]ethanoylamino]prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；25% PEG3350, 0.2M ammonium thiocyanate, 0.1 M Tris-HCl pH 8.8
|
Resolution 3.00 Å R-free 0.312 |
| 9RSC Ternary complex of an improved charged molecular glue degrader ZZ2-SO2H, BRD4(BD1) neosubstrate, and the CTLH E3 ligase receptor module YPEL5-WDR26 Deposited 2025-07-01 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
44–168（125 aa）
|
Not recorded | ZN ZINC ION × 3 A1IL8 2,6-bis(chloranyl)-4-[[4-[(9S)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]carbamoyl]benzenesulfinic acid × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen NITROGEN
|
Resolution 3.42 Å |
| 9RSD Ternary complex of a charged molecular glue degrader ZZ1-SO2H, BRD4(BD1) neosubstrate, and the CTLH E3 ligase receptor module YPEL5-WDR26 Deposited 2025-07-01 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
44–168（125 aa）
|
Not recorded | ZN ZINC ION × 3 A1IL9 2-chloranyl-4-[[4-[(9S)-4,5,13-trimethyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]carbamoyl]benzenesulfinic acid × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen NITROGEN
|
Resolution 3.38 Å |
| 9SAF Ternary PROTAC-mediated complex of BRD4-BD1/CRBN/DDB1 and JQ1-AcQ bifunctional degrader Deposited 2025-08-07 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
44–168（125 aa）
|
Not recorded | ZN ZINC ION × 1 A1JM8 ~{N}-[(2~{S})-1-[[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]amino]-1-oxidanylidene-propan-2-yl]-9-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanoylamino]nonanamide × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.55 Å |
| 9SAI Ternary PROTAC-mediated complex consisting of Cereblon, DDB1 and BRD4-BD1, non-covalently linked by JQ1-AcN Deposited 2025-08-07 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
44–168（125 aa）
|
Not recorded | ZN ZINC ION × 1 A1JM3 N-[(2S)-1-[[(3S)-2,5-bis(oxidanylidene)pyrrolidin-3-yl]amino]-1-oxidanylidene-propan-2-yl]-9-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]nonanamide × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5；20 mM HEPES, 100 mM NaCl, 0.25 mM TCEP, pH: 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.66 Å |
| 9VCZ The crystal structure of BRD4-BD1 in complex with inhibitor 39b Deposited 2025-06-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–168（125 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.50 Å R-free 0.197 |
| 9VQ1 NMR solution structures of BRD4 ET domain in complex with ASXL1 peptide Deposited 2025-07-04 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
601–683（83 aa）
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7.4；298 K；Ionic strength (raw mmCIF value) 150；Pressure 1
NMR sample composition
137 mM sodium chloride, 10 mM sodium phosphate, 2 mM DTT, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
137 mM sodium chloride, 10 mM sodium phosphate, 2 mM DTT, 100% D2O | 100% D2O
|
Resolution not provided |
| 9ZG4 5jc21/CG13250 bound to BRD4-BD1. Deposited 2025-12-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–166（123 aa）
Fragment：residues 44-166
|
Not recorded | A1C14 (4P)-4-[4-(benzylamino)-2-oxo-1,2-dihydroquinolin-6-yl]-3,5-dimethyl-2H-1,2-oxazol-1-ium × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；296 K；100 mM Magnesium Formate and 15% PEG 3350.
|
Resolution 1.48 Å R-free 0.228 |
| 9ZG4 5jc21/CG13250 bound to BRD4-BD1. Deposited 2025-12-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–168（125 aa）
Fragment：bromodomain 1
|
Not recorded | A1C14 (4P)-4-[4-(benzylamino)-2-oxo-1,2-dihydroquinolin-6-yl]-3,5-dimethyl-2H-1,2-oxazol-1-ium × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；296 K；100 mM Magnesium Formate and 15% PEG 3350.
|
Resolution 1.48 Å R-free 0.228 |
| 9ZYT Crystal Structure of BRD4 Bromodomain BD1 in Complex with Small Molecule PLX-3618 Deposited 2026-01-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
44–165（122 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 A1C4W PLX-3618 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.1；293 K；0.2 M ammonium sulfate, 0.10 M Tris/HCl pH 8.10, 35.00% w/v PEG 3350
|
Resolution 1.66 Å R-free 0.202 |
| 9ZYT Crystal Structure of BRD4 Bromodomain BD1 in Complex with Small Molecule PLX-3618 Deposited 2026-01-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain BBB
44–165（122 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 A1C4W PLX-3618 × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.1；293 K；0.2 M ammonium sulfate, 0.10 M Tris/HCl pH 8.10, 35.00% w/v PEG 3350
|
Resolution 1.66 Å R-free 0.202 |
601 other PDB entries and 775 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | BRD4_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 3–127； UniProt 44–168 Author chain B； PDBConstruct 3–127； UniProt 44–168 Author chain C； PDBConstruct 3–127； UniProt 44–168 Author chain D； PDBConstruct 3–127； UniProt 44–168 |
