Bromodomain-containing protein 2
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 344–455 | Not recorded | CQF (6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；289 K；0.2M ammonium sulfate, 25% PEG 4000 | Resolution 1.25 Å R-free 0.192 |
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 6K04 | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1X0J Crystal structure analysis of the N-terminal bromodomain of human Brd2 Deposited 2005-03-23 | 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
73–194（122 aa）
Fragment：N-terminal bromodomain
Chain B
73–194（122 aa）
Fragment：N-terminal bromodomain
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；298 K；PEGMME 5K, AS, pH 6.5, VAPOR DIFFUSION, temperature 298K
|
Resolution 1.80 Å R-free 0.213 |
| 1X0J Crystal structure analysis of the N-terminal bromodomain of human Brd2 Deposited 2005-03-23 | 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 C
73–194（122 aa）
Fragment：N-terminal bromodomain
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；298 K；PEGMME 5K, AS, pH 6.5, VAPOR DIFFUSION, temperature 298K
|
Resolution 1.80 Å R-free 0.213 |
| 2DVQ Crystal structure analysis of the N-terminal bromodomain of human BRD2 complexed with acetylated histone H4 peptide Deposited 2006-08-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
73–194（122 aa）
Fragment：N-terminal bromodomain, BD1
Chain B
73–194（122 aa）
Fragment：N-terminal bromodomain, BD1
|
Non-standard monomer：Yes (specific site not provided by mmCIF) 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, Co-crystallizaation；pH 6.5；298 K；PEGMME 5K, AS, pH 6.50, VAPOR DIFFUSION, Co-crystallizaation, temperature 298K
|
Resolution 2.04 Å R-free 0.248 |
| 2DVQ Crystal structure analysis of the N-terminal bromodomain of human BRD2 complexed with acetylated histone H4 peptide Deposited 2006-08-01 | 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 C
73–194（122 aa）
Fragment：N-terminal bromodomain, BD1
|
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, Co-crystallizaation；pH 6.5；298 K；PEGMME 5K, AS, pH 6.50, VAPOR DIFFUSION, Co-crystallizaation, temperature 298K
|
Resolution 2.04 Å R-free 0.248 |
| 2DVR Crystal structure analysis of the N-terminal bromodomain of human BRD2 complexed with acetylated histone H4 peptide Deposited 2006-08-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
73–194（122 aa）
Fragment：N-terminal bromodomain, BD1
Chain B
73–194（122 aa）
Fragment：N-terminal bromodomain, BD1
|
Non-standard monomer：Yes (specific site not provided by mmCIF) 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, CO-CRYSTALLIZAATION；pH 6.5；298 K；PEGMME 5K, AS, pH 6.50, VAPOR DIFFUSION, CO-CRYSTALLIZAATION, temperature 298K
|
Resolution 2.30 Å R-free 0.243 |
| 2DVR Crystal structure analysis of the N-terminal bromodomain of human BRD2 complexed with acetylated histone H4 peptide Deposited 2006-08-01 | 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 C
73–194（122 aa）
Fragment：N-terminal bromodomain, BD1
|
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, CO-CRYSTALLIZAATION；pH 6.5；298 K；PEGMME 5K, AS, pH 6.50, VAPOR DIFFUSION, CO-CRYSTALLIZAATION, temperature 298K
|
Resolution 2.30 Å R-free 0.243 |
| 2DVS Crystal structure analysis of the N-terminal bromodomain of human BRD2 complexed with acetylated histone H4 peptide Deposited 2006-08-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
73–194（122 aa）
Fragment：N-terminal bromodomain, BD1
Chain B
73–194（122 aa）
Fragment：N-terminal bromodomain, BD1
|
Non-standard monomer：Yes (specific site not provided by mmCIF) 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, CO-CRYSTALLIZAATION；pH 6.5；298 K；PEGMME 5K, AS, pH 6.50, VAPOR DIFFUSION, CO-CRYSTALLIZAATION, temperature 298K
|
Resolution 2.04 Å R-free 0.231 |
| 2DVS Crystal structure analysis of the N-terminal bromodomain of human BRD2 complexed with acetylated histone H4 peptide Deposited 2006-08-01 | 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 C
73–194（122 aa）
Fragment：N-terminal bromodomain, BD1
|
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, CO-CRYSTALLIZAATION；pH 6.5；298 K；PEGMME 5K, AS, pH 6.50, VAPOR DIFFUSION, CO-CRYSTALLIZAATION, temperature 298K
|
Resolution 2.04 Å R-free 0.231 |
| 2DVV Crystal structure of the second bromodomain of the human Brd2 protein Deposited 2006-08-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
348–455（108 aa）
Fragment：Residues 348-455
|
Not recorded | EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；298 K；PEG4000, AMMONIUM ACETATE, PH 6.5, VAPOR DIFFUSION, TEMPERATURE 298K
|
Resolution 1.80 Å R-free 0.239 |
| 2E3K Crystal structure of the human Brd2 second bromodomain in complexed with the acetylated histone H4 peptide Deposited 2006-11-27 | 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
348–455（108 aa）
Fragment：The second bromodomain, BD2, residues 348-455
Chain C
348–455（108 aa）
Fragment：The second bromodomain, BD2, residues 348-455
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；PEG4000, Ammonium Acetate,, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 2.30 Å R-free 0.268 |
| 2E3K Crystal structure of the human Brd2 second bromodomain in complexed with the acetylated histone H4 peptide Deposited 2006-11-27 | 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
348–455（108 aa）
Fragment：The second bromodomain, BD2, residues 348-455
Chain D
348–455（108 aa）
Fragment：The second bromodomain, BD2, residues 348-455
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；PEG4000, Ammonium Acetate,, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 2.30 Å R-free 0.268 |
| 2G4A Solution structure of a Bromodomain from RING3 protein Deposited 2006-02-21 | 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
348–455（108 aa）
Fragment：residues 1-116
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 5.8；298 K；Pressure 1
NMR sample composition
0.5-1.0mM 15N, 13C-labeled RING3 Bromodomain, 50mM phosphate buffer (pH 5.8), 50mM NaCl, 1mM DTT, 1mM EDTA | 90% H2O/10% D2O
NMR sample composition
0.5-1.0mM 15N, 13C-labeled RING3 Bromodomain, 50mM phosphate buffer (pH 5.8), 50mM NaCl, 1mM DTT, 1mM EDTA | 99.96% D2O
|
Resolution not provided |
| 2YDW Crystal Structure of the First Bromodomain of Human Brd2 with the inhibitor GW841819X Deposited 2011-03-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 67-200
|
Not recorded | WSH BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPIN-4-YL]CARBAMATE × 2 SO4 SULFATE ION × 2 |
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 1.90 Å R-free 0.250 |
| 2YDW Crystal Structure of the First Bromodomain of Human Brd2 with the inhibitor GW841819X Deposited 2011-03-24 | 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 A
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 67-200
Chain C
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 67-200
|
Not recorded | WSH BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPIN-4-YL]CARBAMATE × 2 |
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 1.90 Å R-free 0.250 |
| 2YEK Crystal Structure of the First Bromodomain of Human Brd2 with the inhibitor GSK525762 (IBET) Deposited 2011-03-25 | 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
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 67-200
Chain B
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 67-200
|
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 × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；26% PEG 3350, 0.2 M (NH4)2SO4, 0.1 M HEPES PH 7.0.
|
Resolution 1.98 Å R-free 0.201 |
| 2YEK Crystal Structure of the First Bromodomain of Human Brd2 with the inhibitor GSK525762 (IBET) Deposited 2011-03-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 67-200
|
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 × 2 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；26% PEG 3350, 0.2 M (NH4)2SO4, 0.1 M HEPES PH 7.0.
|
Resolution 1.98 Å R-free 0.201 |
| 3AQA Crystal structure of the human BRD2 BD1 bromodomain in complex with a BRD2-interactive compound, BIC1 Deposited 2010-10-27 | 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
73–194（122 aa）
Fragment：residues 73-194
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | BYH 1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-1,3-dihydro-2H-benzimidazole-2-thione × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；30% PEG MME 5000, 0.2M ammonium sulfate, 0.1M HEPES buffer, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.30 Å R-free 0.245 |
| 3AQA Crystal structure of the human BRD2 BD1 bromodomain in complex with a BRD2-interactive compound, BIC1 Deposited 2010-10-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
73–194（122 aa）
Fragment：residues 73-194
|
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；pH 7.5；293 K；30% PEG MME 5000, 0.2M ammonium sulfate, 0.1M HEPES buffer, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.30 Å R-free 0.245 |
| 3AQA Crystal structure of the human BRD2 BD1 bromodomain in complex with a BRD2-interactive compound, BIC1 Deposited 2010-10-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
73–194（122 aa）
Fragment：residues 73-194
|
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；pH 7.5；293 K；30% PEG MME 5000, 0.2M ammonium sulfate, 0.1M HEPES buffer, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.30 Å R-free 0.245 |
| 3AQA Crystal structure of the human BRD2 BD1 bromodomain in complex with a BRD2-interactive compound, BIC1 Deposited 2010-10-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
73–194（122 aa）
Fragment：residues 73-194
Chain B
73–194（122 aa）
Fragment：residues 73-194
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | BYH 1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-1,3-dihydro-2H-benzimidazole-2-thione × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；30% PEG MME 5000, 0.2M ammonium sulfate, 0.1M HEPES buffer, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.30 Å R-free 0.245 |
| 3AQA Crystal structure of the human BRD2 BD1 bromodomain in complex with a BRD2-interactive compound, BIC1 Deposited 2010-10-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
73–194（122 aa）
Fragment：residues 73-194
|
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；pH 7.5；293 K；30% PEG MME 5000, 0.2M ammonium sulfate, 0.1M HEPES buffer, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.30 Å R-free 0.245 |
| 4A9E N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3-methyl-1,2,3,4- tetrahydroquinazolin-2-one Deposited 2011-11-26 | 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
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
Chain B
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
|
Not recorded | 3PF 3-methyl-3,4-dihydroquinazolin-2(1H)-one × 2 EDO 1,2-ETHANEDIOL × 4 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；293 K；0.1 M HEPES PH 7, 24-28% PEG 3350, 0.2 M (NH4)2SO4, 20 DEGREES CELSIUS.
|
Resolution 1.91 Å R-free 0.196 |
| 4A9E N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3-methyl-1,2,3,4- tetrahydroquinazolin-2-one Deposited 2011-11-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
|
Not recorded | 3PF 3-methyl-3,4-dihydroquinazolin-2(1H)-one × 2 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；293 K；0.1 M HEPES PH 7, 24-28% PEG 3350, 0.2 M (NH4)2SO4, 20 DEGREES CELSIUS.
|
Resolution 1.91 Å R-free 0.196 |
| 4A9F N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-METHYLPYRROLIDIN-2-ONE Deposited 2011-11-26 | 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
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
Chain B
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
|
Not recorded | MB3 1-methylpyrrolidin-2-one × 2 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；293 K；0.1M HEPES PH 7, 24-28% PEG 3350, 0.2 M (NH4)2SO4, 20 DEGREES CELSIUS
|
Resolution 1.73 Å R-free 0.214 |
| 4A9F N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-METHYLPYRROLIDIN-2-ONE Deposited 2011-11-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
|
Not recorded | MB3 1-methylpyrrolidin-2-one × 2 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；293 K；0.1M HEPES PH 7, 24-28% PEG 3350, 0.2 M (NH4)2SO4, 20 DEGREES CELSIUS
|
Resolution 1.73 Å R-free 0.214 |
| 4A9H N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-(2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one Deposited 2011-11-26 | 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
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
Chain B
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 TVP (2S)-1-ACETYL-2-METHYL-1,2,3,4-TETRAHYDROQUINOLINE × 2 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8；293 K；0.1M HEPES, PH 8.0 30% PEG3350, 0.2M (NH4)2SO4, 20C
|
Resolution 2.05 Å R-free 0.205 |
| 4A9H N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-(2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one Deposited 2011-11-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
|
Not recorded | TVP (2S)-1-ACETYL-2-METHYL-1,2,3,4-TETRAHYDROQUINOLINE × 2 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8；293 K；0.1M HEPES, PH 8.0 30% PEG3350, 0.2M (NH4)2SO4, 20C
|
Resolution 2.05 Å R-free 0.205 |
| 4A9I N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3-methyl-1,2,3,4- tetrahydroquinazolin-2-one Deposited 2011-11-26 | 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
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
Chain B
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
|
Not recorded | P9I 1-[1-(PYRIDIN-2-YL)INDOLIZIN-3-YL]ETHAN-1-ONE × 2 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；293 K；0.1 M HEPES PH 7.0, 28% PEG 3350, 0.2 M (NH4)2SO4, 20 DEGREES CELSIUS
|
Resolution 2.25 Å R-free 0.252 |
| 4A9I N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3-methyl-1,2,3,4- tetrahydroquinazolin-2-one Deposited 2011-11-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
|
Not recorded | P9I 1-[1-(PYRIDIN-2-YL)INDOLIZIN-3-YL]ETHAN-1-ONE × 2 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；293 K；0.1 M HEPES PH 7.0, 28% PEG 3350, 0.2 M (NH4)2SO4, 20 DEGREES CELSIUS
|
Resolution 2.25 Å R-free 0.252 |
| 4A9J N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-(4-hydroxyphenyl) acetamide Deposited 2011-11-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 TYL N-(4-HYDROXYPHENYL)ACETAMIDE (TYLENOL) × 2 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；293 K；0.1 M HEPES PH 7.0, 24-28% PEG 3350, 0.2 M (NH4)2SO4, 20 DEGREES CELSIUS.
|
Resolution 1.90 Å R-free 0.218 |
| 4A9J N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-(4-hydroxyphenyl) acetamide Deposited 2011-11-26 | 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 A
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
Chain B
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 TYL N-(4-HYDROXYPHENYL)ACETAMIDE (TYLENOL) × 2 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；293 K；0.1 M HEPES PH 7.0, 24-28% PEG 3350, 0.2 M (NH4)2SO4, 20 DEGREES CELSIUS.
|
Resolution 1.90 Å R-free 0.218 |
| 4A9M N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopentyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide Deposited 2011-11-26 | 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
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
Chain B
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
|
Not recorded | P9M N-cyclopentyl-5-(3,5-dimethylisoxazol-4-yl)-2-methylbenzenesulfonamide × 2 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；0.1 M HEPES, PH 8.5, 24-34% PEG 3350, 0.2 M (NH4)2SO4.
|
Resolution 2.06 Å R-free 0.225 |
| 4A9M N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopentyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide Deposited 2011-11-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
|
Not recorded | P9M N-cyclopentyl-5-(3,5-dimethylisoxazol-4-yl)-2-methylbenzenesulfonamide × 2 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 8.5；0.1 M HEPES, PH 8.5, 24-34% PEG 3350, 0.2 M (NH4)2SO4.
|
Resolution 2.06 Å R-free 0.225 |
| 4A9N N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopropyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide Deposited 2011-11-26 | 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
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
Chain B
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
|
Not recorded | EDO 1,2-ETHANEDIOL × 5 A9N N-CYCLOPROP-2-EN-1-YL-5-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-2-METHYL-BENZENESULFONAMIDE × 2 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；293 K；0.1 M HEPES PH 7.0, 22-28% PEG 3350, 0.2 M (NH4)2SO4, 20 DEGREES CELSIUS.
|
Resolution 1.85 Å R-free 0.195 |
| 4A9N N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopropyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide Deposited 2011-11-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 SO4 SULFATE ION × 2 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；293 K；0.1 M HEPES PH 7.0, 22-28% PEG 3350, 0.2 M (NH4)2SO4, 20 DEGREES CELSIUS.
|
Resolution 1.85 Å R-free 0.195 |
| 4A9O N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5 ethyl-3-methyl-4-phenyl-1, 2-oxazole Deposited 2011-11-26 | 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
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
Chain B
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 A9O 5-ETHYL-3-METHYL-4-PHENYL-1,2-OXAZOLE × 2 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；0.1 M HEPES PH 7.0, 22-26% PEG 3350, 0.2 M (NH4)2SO4
|
Resolution 1.78 Å R-free 0.198 |
| 4A9O N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5 ethyl-3-methyl-4-phenyl-1, 2-oxazole Deposited 2011-11-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
|
Not recorded | A9O 5-ETHYL-3-METHYL-4-PHENYL-1,2-OXAZOLE × 2 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；0.1 M HEPES PH 7.0, 22-26% PEG 3350, 0.2 M (NH4)2SO4
|
Resolution 1.78 Å R-free 0.198 |
| 4AKN N-Terminal Bromodomain of Human BRD2 With tbutyl-phenyl-amino- dimethyl-oxazolyl-quinoline-carboxylic acid Deposited 2012-02-26 | 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
67–200（134 aa）
Fragment：RESIDUES 67-200
Chain B
67–200（134 aa）
Fragment：RESIDUES 67-200
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 S5B 4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid × 2 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；293 K；20-26 % PEG3350, 0.2 M (NH4)2SO4, 100 MM HEPES PH 7.0. AT 20C
|
Resolution 1.82 Å R-free 0.197 |
| 4AKN N-Terminal Bromodomain of Human BRD2 With tbutyl-phenyl-amino- dimethyl-oxazolyl-quinoline-carboxylic acid Deposited 2012-02-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
67–200（134 aa）
Fragment：RESIDUES 67-200
|
Not recorded | SO4 SULFATE ION × 2 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；293 K；20-26 % PEG3350, 0.2 M (NH4)2SO4, 100 MM HEPES PH 7.0. AT 20C
|
Resolution 1.82 Å R-free 0.197 |
| 4ALG N-Terminal Bromodomain of Human BRD2 With IBET-151 Deposited 2012-03-03 | Different construct 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
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 67-200
|
Not recorded | ACT ACETATE ION × 2 GOL GLYCEROL × 2 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 × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 4.7；293 K；150MM NH4SO4, 25%MME, 100MM NAAC PH 4.7, 20C
|
Resolution 1.60 Å R-free 0.202 |
| 4ALH N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3,5 dimethyl-4-phenyl-1,2- oxazole Deposited 2012-03-03 | 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
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
Chain B
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 A9P 3,5 DIMETHYL-4-PHENYL-1,2-OXAZOLE × 2 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；293 K；0.1M HEPES PH 7.0, 26% PEG3350, 0.2M (NH4)2SO4, 20C
|
Resolution 1.97 Å R-free 0.203 |
| 4ALH N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3,5 dimethyl-4-phenyl-1,2- oxazole Deposited 2012-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN (BD1), RESIDUES 67-200
|
Not recorded | A9P 3,5 DIMETHYL-4-PHENYL-1,2-OXAZOLE × 2 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；293 K；0.1M HEPES PH 7.0, 26% PEG3350, 0.2M (NH4)2SO4, 20C
|
Resolution 1.97 Å R-free 0.203 |
| 4MR5 Crystal Structure of the second bromodomain of human BRD2 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
344–455（112 aa）
Fragment：unp residues 344-455
|
Not recorded | EDO 1,2-ETHANEDIOL × 4 DMS DIMETHYL SULFOXIDE × 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；0.20M Na(formate), 0.1M BTProp, 20.0% PEG 3350
10.0% EtGly, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.63 Å R-free 0.170 |
| 4MR6 Crystal Structure of the second bromodomain of human BRD2 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
344–455（112 aa）
Fragment：unp residues 344-455
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 DMS DIMETHYL SULFOXIDE × 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 7.5；277 K；25% PEG3350, 0.2M KSCN, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.67 Å R-free 0.193 |
| 4QEU Crystal structure of BRD2(BD2) mutant in free form Deposited 2014-05-19 | 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
344–455（112 aa）
Fragment：unp residues 344-455
|
Mutation：L383A | ACT ACETATE ION × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；0.1M sodium citrate, 0.2M ammonium sulfate, 30% PEG4000, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.50 Å R-free 0.189 |
| 4QEV Crystal structure of BRD2(BD2) mutant with ligand ME bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]PROPANOATE) Deposited 2014-05-19 | 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
344–455（112 aa）
Fragment：unp residues 344-455
|
Mutation：L383A | 31O methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate × 1 2PE NONAETHYLENE GLYCOL × 1 NI NICKEL (II) ION × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.1M Hepes, 0.2M Imidazole, 41% PEG400, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.80 Å R-free 0.226 |
| 4QEV Crystal structure of BRD2(BD2) mutant with ligand ME bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]PROPANOATE) Deposited 2014-05-19 | 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 A
344–455（112 aa）
Fragment：unp residues 344-455
|
Mutation：L383A | 31O methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate × 2 2PE NONAETHYLENE GLYCOL × 2 NI NICKEL (II) ION × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.1M Hepes, 0.2M Imidazole, 41% PEG400, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.80 Å R-free 0.226 |
| 4QEV Crystal structure of BRD2(BD2) mutant with ligand ME bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]PROPANOATE) Deposited 2014-05-19 | 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 A
344–455（112 aa）
Fragment：unp residues 344-455
|
Mutation：L383A | 31O methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate × 2 2PE NONAETHYLENE GLYCOL × 2 NI NICKEL (II) ION × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.1M Hepes, 0.2M Imidazole, 41% PEG400, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.80 Å R-free 0.226 |
| 4QEW Crystal structure of BRD2(BD2) mutant with ligand ET bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]BUTANOATE) Deposited 2014-05-19 | 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
344–455（112 aa）
Fragment：unp residues 344-455
|
Mutation：L383A | GOL GLYCEROL × 1 2PE NONAETHYLENE GLYCOL × 1 31P methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate × 1 NI NICKEL (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.1M Hepes, 0.2M Imidazole, 41% PEG400, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.70 Å R-free 0.210 |
| 4QEW Crystal structure of BRD2(BD2) mutant with ligand ET bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]BUTANOATE) Deposited 2014-05-19 | 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 A
344–455（112 aa）
Fragment：unp residues 344-455
|
Mutation：L383A | GOL GLYCEROL × 2 2PE NONAETHYLENE GLYCOL × 2 31P methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate × 2 NI NICKEL (II) ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.1M Hepes, 0.2M Imidazole, 41% PEG400, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.70 Å R-free 0.210 |
| 4UYF N-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A) Deposited 2014-08-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN, UNP RESIDUES 67-200
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 73B 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.5；293 K；0.1M BIS TRIS PH 5.5, 18% PEG3350, 0.2M (NH4)2SO4 20C
|
Resolution 1.60 Å R-free 0.207 |
| 4UYF N-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A) Deposited 2014-08-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN, UNP RESIDUES 67-200
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 73B 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.5；293 K；0.1M BIS TRIS PH 5.5, 18% PEG3350, 0.2M (NH4)2SO4 20C
|
Resolution 1.60 Å R-free 0.207 |
| 4UYF N-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A) Deposited 2014-08-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN, UNP RESIDUES 67-200
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 73B 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.5；293 K；0.1M BIS TRIS PH 5.5, 18% PEG3350, 0.2M (NH4)2SO4 20C
|
Resolution 1.60 Å R-free 0.207 |
| 4UYG C-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A) Deposited 2014-08-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
338–473（136 aa）
Fragment：C-TERMINAL BROMODOMAIN, RESIDUES 338-473
|
Not recorded | 73B 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5；83MM NAAC, PH 5.0 33.3% PEG3350, 0.167M (NH4)2SO4.
|
Resolution 2.50 Å R-free 0.234 |
| 4UYG C-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A) Deposited 2014-08-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
338–473（136 aa）
Fragment：C-TERMINAL BROMODOMAIN, RESIDUES 338-473
|
Not recorded | 73B 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5；83MM NAAC, PH 5.0 33.3% PEG3350, 0.167M (NH4)2SO4.
|
Resolution 2.50 Å R-free 0.234 |
| 4UYG C-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A) Deposited 2014-08-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
338–473（136 aa）
Fragment：C-TERMINAL BROMODOMAIN, RESIDUES 338-473
|
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 5；83MM NAAC, PH 5.0 33.3% PEG3350, 0.167M (NH4)2SO4.
|
Resolution 2.50 Å R-free 0.234 |
| 4UYG C-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A) Deposited 2014-08-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
338–473（136 aa）
Fragment：C-TERMINAL BROMODOMAIN, RESIDUES 338-473
|
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 5；83MM NAAC, PH 5.0 33.3% PEG3350, 0.167M (NH4)2SO4.
|
Resolution 2.50 Å R-free 0.234 |
| 4UYG C-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A) Deposited 2014-08-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
338–473（136 aa）
Fragment：C-TERMINAL BROMODOMAIN, RESIDUES 338-473
|
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 5；83MM NAAC, PH 5.0 33.3% PEG3350, 0.167M (NH4)2SO4.
|
Resolution 2.50 Å R-free 0.234 |
| 4UYG C-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A) Deposited 2014-08-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
338–473（136 aa）
Fragment：C-TERMINAL BROMODOMAIN, RESIDUES 338-473
|
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 5；83MM NAAC, PH 5.0 33.3% PEG3350, 0.167M (NH4)2SO4.
|
Resolution 2.50 Å R-free 0.234 |
| 4UYH N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-((2R,4S)-2-methyl-4-(phenylamino)-6-(4-(piperidin-1-ylmethyl)phenyl)-3,4-dihydroquinolin-1(2H)-yl)ethanone Deposited 2014-08-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 67-200
|
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
pH 7；293 K；0.1M HEPES PH 7.0, 26% PEG3350, 0.2M (NH4)2SO4 20C
|
Resolution 1.73 Å R-free 0.203 |
| 4UYH N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-((2R,4S)-2-methyl-4-(phenylamino)-6-(4-(piperidin-1-ylmethyl)phenyl)-3,4-dihydroquinolin-1(2H)-yl)ethanone Deposited 2014-08-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 67-200
|
Not recorded | 9S3 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；293 K；0.1M HEPES PH 7.0, 26% PEG3350, 0.2M (NH4)2SO4 20C
|
Resolution 1.73 Å R-free 0.203 |
| 4UYH N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-((2R,4S)-2-methyl-4-(phenylamino)-6-(4-(piperidin-1-ylmethyl)phenyl)-3,4-dihydroquinolin-1(2H)-yl)ethanone Deposited 2014-08-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
67–200（134 aa）
Fragment：N-TERMINAL BROMODOMAIN, RESIDUES 67-200
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；293 K；0.1M HEPES PH 7.0, 26% PEG3350, 0.2M (NH4)2SO4 20C
|
Resolution 1.73 Å R-free 0.203 |
| 5BT5 Crystal structure of BRD2 second 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
344–455（112 aa）
Fragment：UNP residues 344-455
|
Not recorded | EDO 1,2-ETHANEDIOL × 4 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；0.2 M sodium/potassium tartrate, 20% PEG 3350, 10% ethylene glycol
|
Resolution 1.40 Å R-free 0.182 |
| 5DFB Crystal structure of BRD2(BD2) mutant W370F in the free form Deposited 2015-08-26 | 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
344–455（112 aa）
Fragment：UNP Residues 344-455
|
Mutation：W370F | NI NICKEL (II) ION × 2 2PE NONAETHYLENE GLYCOL × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293.15 K；0.1M Hepes pH 7, 0.2M Imidiazole, 41% PEG 400
|
Resolution 1.40 Å R-free 0.169 |
| 5DFC Crystal structure of BRD2(BD2) W370F mutant with ligand I-BET 762 bound Deposited 2015-08-26 | 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
344–455（112 aa）
Fragment：residues 344-455
|
Mutation：W370F | GOL GLYCEROL × 1 2PE NONAETHYLENE GLYCOL × 1 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 NI NICKEL (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293.15 K；0.1M Hepes pH 7, 0.2M Imidiazole, 41% PEG 400
|
Resolution 1.50 Å R-free 0.171 |
| 5DFD Crystal structure of BRD2(BD2) W370F mutant with ligand 28 bound Deposited 2015-08-26 | 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
344–455（112 aa）
|
Mutation：W370F | 59E methyl [(4S)-6-(1H-indol-4-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293.15 K；0.1M Hepes pH 7, 0.2M Imidiazole, 41% PEG 400
|
Resolution 1.50 Å R-free 0.175 |
| 5DW1 X-ray crystal structure of human BRD2(BD2) in complex with RVX297 to 1.55 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
345–455（111 aa）
Fragment：BD2 (UNP residues 345-455)
|
Not recorded | 5GD 2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2.6 M sodium malonate
|
Resolution 1.55 Å R-free 0.195 |
| 5DW1 X-ray crystal structure of human BRD2(BD2) in complex with RVX297 to 1.55 A resolution Deposited 2015-09-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
345–455（111 aa）
Fragment：BD2 (UNP residues 345-455)
|
Not recorded | 5GD 2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2.6 M sodium malonate
|
Resolution 1.55 Å R-free 0.195 |
| 5DW1 X-ray crystal structure of human BRD2(BD2) in complex with RVX297 to 1.55 A resolution Deposited 2015-09-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
345–455（111 aa）
Fragment：BD2 (UNP residues 345-455)
|
Not recorded | 5GD 2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2.6 M sodium malonate
|
Resolution 1.55 Å R-free 0.195 |
| 5DW1 X-ray crystal structure of human BRD2(BD2) in complex with RVX297 to 1.55 A resolution Deposited 2015-09-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
345–455（111 aa）
Fragment：BD2 (UNP residues 345-455)
|
Not recorded | 5GD 2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；2.6 M sodium malonate
|
Resolution 1.55 Å R-free 0.195 |
| 5EK9 Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline inhibitor Deposited 2015-11-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
344–455（112 aa）
Fragment：UNP residues 344-455
|
Not recorded | 5P4 propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；277 K；20% PEG6000, 0.1M citrate pH5
|
Resolution 2.08 Å R-free 0.223 |
| 5EK9 Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline inhibitor Deposited 2015-11-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
344–455（112 aa）
Fragment：UNP residues 344-455
|
Not recorded | 5P4 propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；277 K；20% PEG6000, 0.1M citrate pH5
|
Resolution 2.08 Å R-free 0.223 |
| 5HEL Crystal structure of the N-terminus Y153H bromodomain mutant of human BRD2 Deposited 2016-01-06 | 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
71–194（124 aa）
Fragment：UNP residues 71-194
|
Mutation：Y153H | EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；20% PEG smear high, 0.1 M Mes pH 6.5
|
Resolution 1.45 Å R-free 0.209 |
| 5HEM Crystal structure of the N-terminus D161Y bromodomain mutant of human BRD2 Deposited 2016-01-06 | 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
71–194（124 aa）
|
Mutation：D161Y | EDO 1,2-ETHANEDIOL × 5 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；15% PEG3350, 0.1M bis-tris propane pH 6.6, 10% ethylene glycol, 0.15M sodium acetate
|
Resolution 1.65 Å R-free 0.199 |
| 5HEM Crystal structure of the N-terminus D161Y bromodomain mutant of human BRD2 Deposited 2016-01-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
71–194（124 aa）
|
Mutation：D161Y | ACT ACETATE ION × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；15% PEG3350, 0.1M bis-tris propane pH 6.6, 10% ethylene glycol, 0.15M sodium acetate
|
Resolution 1.65 Å R-free 0.199 |
| 5HEN Crystal structure of the N-terminus R100L bromodomain mutant of human BRD2 Deposited 2016-01-06 | 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
71–194（124 aa）
|
Mutation：R100L | EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；1 M ammonium sulfate, 0.1 M MES pH 6.3
|
Resolution 1.79 Å R-free 0.223 |
| 5HEN Crystal structure of the N-terminus R100L bromodomain mutant of human BRD2 Deposited 2016-01-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
71–194（124 aa）
|
Mutation：R100L | EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；1 M ammonium sulfate, 0.1 M MES pH 6.3
|
Resolution 1.79 Å R-free 0.223 |
| 5HEN Crystal structure of the N-terminus R100L bromodomain mutant of human BRD2 Deposited 2016-01-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
71–194（124 aa）
|
Mutation：R100L | EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；1 M ammonium sulfate, 0.1 M MES pH 6.3
|
Resolution 1.79 Å R-free 0.223 |
| 5HFQ Crystal structure of the second bromodomain Q443H mutant of human BRD2 Deposited 2016-01-07 | 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
344–455（112 aa）
Fragment：UNP residues 344-455
|
Mutation：Q443H | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；2% (v/v) dioxane, 10% PEG 20000, 0.1M bicine pH 9
|
Resolution 1.40 Å R-free 0.185 |
| 5IBN Ultra high resolution crystal structure of the apo- form of second bromodomain of BRD2. Deposited 2016-02-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
348–455（108 aa）
Fragment：UNP residues 348-455
|
Not recorded | CL CHLORIDE ION × 1 GOL GLYCEROL × 5 PGE TRIETHYLENE GLYCOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.3；300 K；30% PEG MME 2000, 20% glycerol, 50mM NaCl, 50mM Tris pH 7.5
|
Resolution 0.94 Å R-free 0.145 |
| 5IG6 Ultra-high resolution crystal structure of second bromodomain of BRD2 in complex with inhibitor 6B3 Deposited 2016-02-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
348–454（107 aa）
Fragment：UNP residues 348-454
|
Not recorded | CL CHLORIDE ION × 2 GOL GLYCEROL × 2 6B3 2'-[(6-oxo-5,6-dihydrophenanthridin-3-yl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；300 K；30% PEG MME 2000, 50mM Tris-HCl pH 7.5, 50mM NaCl, 20% glycerol
|
Resolution 0.91 Å R-free 0.143 |
| 5N2L Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue Deposited 2017-02-07 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
344–455（112 aa）
|
Not recorded | SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 2 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 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277.15 K；25% PEG3350, 0.2 M ammonium sulfate, 0.1 M Bis-tris pH 5.5
|
Resolution 1.89 Å R-free 0.233 |
| 5N2L Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue Deposited 2017-02-07 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
344–455（112 aa）
|
Not recorded | SO4 SULFATE ION × 3 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 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277.15 K；25% PEG3350, 0.2 M ammonium sulfate, 0.1 M Bis-tris pH 5.5
|
Resolution 1.89 Å R-free 0.233 |
| 5N2L Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue Deposited 2017-02-07 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
344–455（112 aa）
|
Not recorded | SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 1 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 × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277.15 K；25% PEG3350, 0.2 M ammonium sulfate, 0.1 M Bis-tris pH 5.5
|
Resolution 1.89 Å R-free 0.233 |
| 5N2L Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue Deposited 2017-02-07 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
344–455（112 aa）
|
Not recorded | SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277.15 K；25% PEG3350, 0.2 M ammonium sulfate, 0.1 M Bis-tris pH 5.5
|
Resolution 1.89 Å R-free 0.233 |
| 5O38 Human Brd2(BD2) mutant in free form Deposited 2017-05-23 | 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
344–455（112 aa）
|
Mutation：L383V | 9JB 3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol × 1 CL CHLORIDE ION × 1 DQW (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.1M Tris pH8.0
50% Pentaerythritol propoxylate (5/4 PO/OH)
0.2M Imidazole
|
Resolution 1.20 Å R-free 0.141 |
| 5O39 Human Brd2(BD2) mutant in complex with ME Deposited 2017-05-23 | 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
344–455（112 aa）
|
Mutation：L383V | 31O methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate × 1 CL CHLORIDE ION × 1 DQW (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 9；293 K；0.2M Tris pH9
53% Pentaerythritol propoxylate (5/4 PO/OH)
|
Resolution 1.74 Å R-free 0.190 |
| 5O3A Human Brd2(BD2) mutant in complex with ET Deposited 2017-05-23 | 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
344–455（112 aa）
Fragment：UNP residues 344-455
|
Mutation：L383V | 31P methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.25；293 K；0.1M Tris pH 8.25
55% Pentaerythritol propoxylate (5/4 PO/OH)
0.2M Imidazole
|
Resolution 2.40 Å R-free 0.255 |
| 5O3B Human Brd2(BD2) mutant in complex with AL Deposited 2017-05-23 | 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
344–455（112 aa）
|
Mutation：L383V | 9HZ methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Tris pH 7.5
60% Pentaerythritol propoxylate (5/4 PO/OH)
0.2M Imidazole pH 8.0
|
Resolution 1.95 Å R-free 0.244 |
| 5O3B Human Brd2(BD2) mutant in complex with AL Deposited 2017-05-23 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
344–455（112 aa）
|
Mutation：L383V | 9HZ methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Tris pH 7.5
60% Pentaerythritol propoxylate (5/4 PO/OH)
0.2M Imidazole pH 8.0
|
Resolution 1.95 Å R-free 0.244 |
| 5O3B Human Brd2(BD2) mutant in complex with AL Deposited 2017-05-23 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
344–455（112 aa）
|
Mutation：L383V | 9HZ methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Tris pH 7.5
60% Pentaerythritol propoxylate (5/4 PO/OH)
0.2M Imidazole pH 8.0
|
Resolution 1.95 Å R-free 0.244 |
| 5O3B Human Brd2(BD2) mutant in complex with AL Deposited 2017-05-23 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
344–455（112 aa）
|
Mutation：L383V | 9HZ methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Tris pH 7.5
60% Pentaerythritol propoxylate (5/4 PO/OH)
0.2M Imidazole pH 8.0
|
Resolution 1.95 Å R-free 0.244 |
| 5O3C Human Brd2(BD2) mutant in complex with 9-Me Deposited 2017-05-23 | 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
344–455（112 aa）
|
Mutation：L383V | 9J2 methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate × 1 CL CHLORIDE ION × 1 DQW (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.2M Tris pH 8.5
60% Pentaerythritol propoxylate (5/4 PO/OH)
|
Resolution 1.60 Å R-free 0.194 |
| 5O3D Human Brd2(BD2) mutant in complex with 9-ET Deposited 2017-05-23 | 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
345–455（111 aa）
|
Mutation：L383V | 9J5 methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate × 1 CL CHLORIDE ION × 1 DQW (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.25；293 K；0.1M Tris pH8.25
55% Pentaerythritol propoxylate (5/4 PO/OH)
0.2M Imidazole
|
Resolution 1.60 Å R-free 0.170 |
| 5O3E Human Brd2(BD2) mutant in complex with Me-Am1 Deposited 2017-05-23 | 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
344–455（112 aa）
Fragment：UNP residues 344-455
|
Mutation：L383V | 9HW (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide × 1 CL CHLORIDE ION × 1 DQW (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Tris pH 7.75
55% Pentaerythritol propoxylate (5/4 PO/OH)
0.2M Imidazole pH 8
|
Resolution 1.40 Å R-free 0.165 |
| 5O3F Human Brd2(BD2) mutant in complex with ET-Am1 Deposited 2017-05-23 | 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
344–455（112 aa）
Fragment：UNP residues 344-455
|
Mutation：L383V | 9HT (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide × 1 CL CHLORIDE ION × 1 DQW (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2M Tris pH 8.5
60% Pentaerythritol propoxylate (5/4 PO/OH)
|
Resolution 1.75 Å R-free 0.202 |
| 5O3G Human Brd2(BD2) mutant in complex with AL-Am1 Deposited 2017-05-23 | 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
344–455（112 aa）
|
Mutation：L383V | 9J8 (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-pent-4-enamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.25；293 K；0.1M Tris pH 8.25
55% Pentaerythritol propoxylate (5/4 PO/OH)
|
Resolution 1.85 Å R-free 0.236 |
| 5O3G Human Brd2(BD2) mutant in complex with AL-Am1 Deposited 2017-05-23 | Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
344–455（112 aa）
|
Mutation：L383V | 9J8 (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-pent-4-enamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.25；293 K；0.1M Tris pH 8.25
55% Pentaerythritol propoxylate (5/4 PO/OH)
|
Resolution 1.85 Å R-free 0.236 |
| 5O3H Human Brd2(BD2) mutant in complex with 9-ME-Am1 Deposited 2017-05-23 | 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
344–455（112 aa）
|
Mutation：L383V | 9HQ (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide × 1 CL CHLORIDE ION × 1 DQW (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Tris pH 9.0
45% Pentaerythritol propoxylate (5/4 PO/OH)
|
Resolution 1.40 Å R-free 0.164 |
| 5O3I Human Brd2(BD2) mutant in complex with AL-tBu Deposited 2017-05-23 | 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
344–455（112 aa）
|
Mutation：L383V | 9HN ~{tert}-butyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate × 1 CL CHLORIDE ION × 1 DQW (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Tris pH 7.5
60% Pentaerythritol propoxylate (5/4 PO/OH)
|
Resolution 1.20 Å R-free 0.178 |
| 5U5S Solution structures of Brd2 second bromodomain in complex with stat3 peptide Deposited 2016-12-07 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
344–455（112 aa）
Fragment：UNP residues 344-455
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7.4；298 K；Ionic strength (raw mmCIF value) null；Pressure 1
NMR sample composition
10 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 2 mM [U-2H] DTT, 100% D2O | 100% D2O
NMR sample composition
10 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 2 mM [U-2H] DTT, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 5U6V X-ray crystal structure of 1,2,3-triazolobenzodiazepine in complex with BRD2(D2) Deposited 2016-12-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
347–455（109 aa）
|
Not recorded | 7WY 5-[7-(4-chlorophenyl)-1-methyl-6,7-dihydro-5H-[1,2,3]triazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine × 1 EDO 1,2-ETHANEDIOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20w/v PEG 4000, 0.1M sodium HEPES pH7.5, 10 v/v2-propanol
|
Resolution 1.77 Å R-free 0.193 |
| 5UEW BRD2 Bromodomain2 with A-1360579 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
347–454（108 aa）
Fragment：residues 347-454
|
Not recorded | 87D N-[3-(4-methoxy-1-methyl-6-oxo-1,6-dihydropyridin-3-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 1.83 Å R-free 0.238 |
| 5UEW BRD2 Bromodomain2 with A-1360579 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
347–454（108 aa）
Fragment：residues 347-454
|
Not recorded | 87D N-[3-(4-methoxy-1-methyl-6-oxo-1,6-dihydropyridin-3-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 1.83 Å R-free 0.238 |
| 5XHE Crystal structure analysis of the second bromodomain of BRD2 covalently linked to b-mercaptoethanol Deposited 2017-04-20 | 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
348–455（108 aa）
Fragment：Bromodomain (UNP RESIDUES 348-455)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | PGE TRIETHYLENE GLYCOL × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；22% PEG 2000, 5mM b-ME, 10% Glycerol, 50mM Tris-Cl
|
Resolution 1.40 Å R-free 0.172 |
| 5XHK Crystal structure of the BRD2-BD2 in complex with phenanthridinone Deposited 2017-04-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
348–455（108 aa）
Fragment：UNP RESIDUES 348-455
|
Not recorded | GOL GLYCEROL × 2 2ME METHOXYETHANE × 1 LDR phenanthridin-6(5H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；25% PEG MME 2000, 10% Glycerol, Tris-Cl
|
Resolution 1.28 Å R-free 0.192 |
| 6CUI Solution structure of the Extraterminal (ET) Domain of BRD2 Deposited 2018-03-26 | 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
621–750（130 aa）
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7.5；298 K；Ionic strength (raw mmCIF value) 500；Pressure 1
NMR sample composition
250 uM [U-13C; U-15N] BRD2-ET, 95% H2O/5% D2O | 95% H2O/5% D2O
|
Resolution not provided |
| 6DB0 N-Terminal bromodomain of Human BRD2 with a Tetrahydroquinoline analogue Deposited 2018-05-02 | 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
20–153（134 aa）
Chain B
20–153（134 aa）
|
Not recorded | SO4 SULFATE ION × 1 G3J 1-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one × 2 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291.15 K；PEG 3350, ammonium sulfate, HEPES
|
Resolution 1.70 Å R-free 0.188 |
| 6DB0 N-Terminal bromodomain of Human BRD2 with a Tetrahydroquinoline analogue Deposited 2018-05-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
20–153（134 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291.15 K；PEG 3350, ammonium sulfate, HEPES
|
Resolution 1.70 Å R-free 0.188 |
| 6DBC Second bromodomain of Human BRD2 with a Tetrahydroquinoline analogue Deposited 2018-05-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
348–455（108 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 7 G3J 1-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291.15 K；PEG 3350, Potassium thicyanate
|
Resolution 1.05 Å R-free 0.132 |
| 6DDI Crystal Structure of the human BRD2 BD1 bromodomain in complex with a Tetrahydroquinoline analogue Deposited 2018-05-10 | 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
20–153（134 aa）
Chain B
20–153（134 aa）
|
Not recorded | G7V 4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile × 2 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 3 03S methanesulfonic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291.15 K；PEG 3350, ammonium sulfate, HEPES
|
Resolution 1.50 Å R-free 0.173 |
| 6DDI Crystal Structure of the human BRD2 BD1 bromodomain in complex with a Tetrahydroquinoline analogue Deposited 2018-05-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
20–153（134 aa）
|
Not recorded | G7V 4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291.15 K；PEG 3350, ammonium sulfate, HEPES
|
Resolution 1.50 Å R-free 0.173 |
| 6DDJ Crystal Structure of the human BRD2 BD2 bromodimain in complex with a Tetrahydroquinoline analogue Deposited 2018-05-10 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
348–455（108 aa）
|
Not recorded | G7V 4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile × 1 EDO 1,2-ETHANEDIOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；291.15 K；HEHPES, PEG3000
|
Resolution 1.05 Å R-free 0.129 |
| 6E6J BRD2_Bromodomain2 complex with inhibitor 744 Deposited 2018-07-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
348–455（108 aa）
|
Not recorded | HWV N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-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；Protein Buffer: 10 mM HEPES, pH 7.5, 300 mM NaCl, 0.5mM TCEP
Reservoir: 20% PEG 8000, 0.2 M NaCl, 0.1 Cacodylate, pH 5.5
|
Resolution 2.44 Å R-free 0.238 |
| 6E6J BRD2_Bromodomain2 complex with inhibitor 744 Deposited 2018-07-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
348–455（108 aa）
|
Not recorded | HWV N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-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；Protein Buffer: 10 mM HEPES, pH 7.5, 300 mM NaCl, 0.5mM TCEP
Reservoir: 20% PEG 8000, 0.2 M NaCl, 0.1 Cacodylate, pH 5.5
|
Resolution 2.44 Å R-free 0.238 |
| 6E6J BRD2_Bromodomain2 complex with inhibitor 744 Deposited 2018-07-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
348–455（108 aa）
|
Not recorded | HWV N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-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；Protein Buffer: 10 mM HEPES, pH 7.5, 300 mM NaCl, 0.5mM TCEP
Reservoir: 20% PEG 8000, 0.2 M NaCl, 0.1 Cacodylate, pH 5.5
|
Resolution 2.44 Å R-free 0.238 |
| 6E6J BRD2_Bromodomain2 complex with inhibitor 744 Deposited 2018-07-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
348–455（108 aa）
|
Not recorded | HWV N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-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；Protein Buffer: 10 mM HEPES, pH 7.5, 300 mM NaCl, 0.5mM TCEP
Reservoir: 20% PEG 8000, 0.2 M NaCl, 0.1 Cacodylate, pH 5.5
|
Resolution 2.44 Å R-free 0.238 |
| 6E6J BRD2_Bromodomain2 complex with inhibitor 744 Deposited 2018-07-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
348–455（108 aa）
|
Not recorded | HWV N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-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；Protein Buffer: 10 mM HEPES, pH 7.5, 300 mM NaCl, 0.5mM TCEP
Reservoir: 20% PEG 8000, 0.2 M NaCl, 0.1 Cacodylate, pH 5.5
|
Resolution 2.44 Å R-free 0.238 |
| 6E6J BRD2_Bromodomain2 complex with inhibitor 744 Deposited 2018-07-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
348–455（108 aa）
|
Not recorded | HWV N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-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；Protein Buffer: 10 mM HEPES, pH 7.5, 300 mM NaCl, 0.5mM TCEP
Reservoir: 20% PEG 8000, 0.2 M NaCl, 0.1 Cacodylate, pH 5.5
|
Resolution 2.44 Å R-free 0.238 |
| 6FFE Human BRD2 C-terminal bromodomain with 2-((4-acetyl-3-cyclopropyl-3,4-dihydroquinoxalin-1(2H)-yl)methyl)benzoic acid Deposited 2018-01-07 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
344–455（112 aa）
|
Not recorded | PEG DI(HYDROXYETHYL)ETHER × 2 EDO 1,2-ETHANEDIOL × 2 D7Q 2-((4-acetyl-3-cyclopropyl-3,4-dihydroquinoxalin-1(2H)-yl)methyl)benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；279.5 K；0.1M MES, pH6.5 30% PEG300
|
Resolution 1.76 Å R-free 0.230 |
| 6FFF Human BRD2 C-terminal bromodomain with (S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide Deposited 2018-01-07 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 D7H (S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M MES, pH6.5 30% PEG300
|
Resolution 1.67 Å R-free 0.210 |
| 6FFG Human BRD2 C-terminal bromodomain with (S)-1-(2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone Deposited 2018-01-07 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 D7B (S)-1-(2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone × 1 PEG DI(HYDROXYETHYL)ETHER × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；0.1M MES, pH6.5 30% PEG300
|
Resolution 1.59 Å R-free 0.205 |
| 6I80 Crystal Structure of the second bromodomain of BRD2 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
348–455（108 aa）
|
Not recorded | 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 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；30% PEG1000
0.1M MMT pH 7.0
|
Resolution 1.14 Å R-free 0.143 |
| 6I80 Crystal Structure of the second bromodomain of BRD2 in complex with RT53 Deposited 2018-11-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
348–455（108 aa）
|
Not recorded | 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 7；277 K；30% PEG1000
0.1M MMT pH 7.0
|
Resolution 1.14 Å R-free 0.143 |
| 6I81 Crystal Structure of the second bromodomain of BRD2 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
348–455（108 aa）
|
Not recorded | MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 EDO 1,2-ETHANEDIOL × 1 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；277 K；30% PEG1000
0.1M MMT pH 7.0
|
Resolution 1.74 Å R-free 0.196 |
| 6JKE Discovery and the crystal structure of NS5 in complex with the N-terminal bromodomain of BRD2. Deposited 2019-02-28 | 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
73–194（122 aa）
Chain B
73–194（122 aa）
|
Not recorded | BUX 7-chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-e][1,3]oxazine-4,5-dione × 1 SO4 SULFATE ION × 1 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 1 GOL GLYCEROL × 1 DMS DIMETHYL SULFOXIDE × 1 PGE TRIETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.8M Ammonium sulphate, 100mM MES pH 6.5, 5mM DTT, PEG 10%, 5% Glycerol
|
Resolution 1.50 Å R-free 0.226 |
| 6JKE Discovery and the crystal structure of NS5 in complex with the N-terminal bromodomain of BRD2. Deposited 2019-02-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
73–194（122 aa）
|
Not recorded | SO4 SULFATE ION × 2 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.8M Ammonium sulphate, 100mM MES pH 6.5, 5mM DTT, PEG 10%, 5% Glycerol
|
Resolution 1.50 Å R-free 0.226 |
| 6K05 Crystal structure of BRD2(BD1)with ligand BY27 bound Deposited 2019-05-05 | 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
73–194（122 aa）
Chain B
73–194（122 aa）
|
Not recorded | CQF (6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；25-30% PEG MME 5000, 0.2M ammonium sulfate, 0.1M MES pH 6.7
|
Resolution 1.94 Å R-free 0.210 |
| 6K05 Crystal structure of BRD2(BD1)with ligand BY27 bound Deposited 2019-05-05 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
73–194（122 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；25-30% PEG MME 5000, 0.2M ammonium sulfate, 0.1M MES pH 6.7
|
Resolution 1.94 Å R-free 0.210 |
| 6MO7 N-terminal bromodomain of human BRD2 with N-((4-(3-(N-cyclopentylsulfamoyl)-4-methylphenyl)-3-methylisoxazol-5-yl)methyl)acetamide inhibitor Deposited 2018-10-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
24–147（124 aa）
|
Not recorded | JWA N-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；33% PEG 3350
150mM ammonium sulfate
100mM HEPES pH 7.5
|
Resolution 1.85 Å R-free 0.230 |
| 6MO7 N-terminal bromodomain of human BRD2 with N-((4-(3-(N-cyclopentylsulfamoyl)-4-methylphenyl)-3-methylisoxazol-5-yl)methyl)acetamide inhibitor Deposited 2018-10-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
24–147（124 aa）
|
Not recorded | JWA N-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；33% PEG 3350
150mM ammonium sulfate
100mM HEPES pH 7.5
|
Resolution 1.85 Å R-free 0.230 |
| 6MO7 N-terminal bromodomain of human BRD2 with N-((4-(3-(N-cyclopentylsulfamoyl)-4-methylphenyl)-3-methylisoxazol-5-yl)methyl)acetamide inhibitor Deposited 2018-10-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
24–147（124 aa）
|
Not recorded | JWA N-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；33% PEG 3350
150mM ammonium sulfate
100mM HEPES pH 7.5
|
Resolution 1.85 Å R-free 0.230 |
| 6MO8 N-terminal bromodomain of human BRD2 in complex with 4,4'-(quinoline-5,7-diyl)bis(3,5-dimethylisoxazole) inhibitor Deposited 2018-10-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
24–147（124 aa）
|
Not recorded | JWD 5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；29% PEG 3350
225 mM ammonium sulfate
100mM HEPES pH 7.5
|
Resolution 1.80 Å R-free 0.223 |
| 6MO8 N-terminal bromodomain of human BRD2 in complex with 4,4'-(quinoline-5,7-diyl)bis(3,5-dimethylisoxazole) inhibitor Deposited 2018-10-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
24–147（124 aa）
|
Not recorded | JWD 5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；29% PEG 3350
225 mM ammonium sulfate
100mM HEPES pH 7.5
|
Resolution 1.80 Å R-free 0.223 |
| 6MO8 N-terminal bromodomain of human BRD2 in complex with 4,4'-(quinoline-5,7-diyl)bis(3,5-dimethylisoxazole) inhibitor Deposited 2018-10-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
24–147（124 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；29% PEG 3350
225 mM ammonium sulfate
100mM HEPES pH 7.5
|
Resolution 1.80 Å R-free 0.223 |
| 6MO9 N-terminal bromodomain of human BRD2 in complex with N-cyclopentyl-7-(3,5-dimethylisoxazol-4-yl)quinoline-5-sulfonamide inhibitor Deposited 2018-10-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
24–147（124 aa）
|
Not recorded | JVY N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；24% PEG 3350
175mM ammonium sulfate
100mM HEPES pH8.2
|
Resolution 1.80 Å R-free 0.233 |
| 6MO9 N-terminal bromodomain of human BRD2 in complex with N-cyclopentyl-7-(3,5-dimethylisoxazol-4-yl)quinoline-5-sulfonamide inhibitor Deposited 2018-10-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
24–147（124 aa）
|
Not recorded | JVY N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；24% PEG 3350
175mM ammonium sulfate
100mM HEPES pH8.2
|
Resolution 1.80 Å R-free 0.233 |
| 6MO9 N-terminal bromodomain of human BRD2 in complex with N-cyclopentyl-7-(3,5-dimethylisoxazol-4-yl)quinoline-5-sulfonamide inhibitor Deposited 2018-10-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
24–147（124 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；24% PEG 3350
175mM ammonium sulfate
100mM HEPES pH8.2
|
Resolution 1.80 Å R-free 0.233 |
| 6MOA C-terminal bromodomain of human BRD2 in complex with 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole inhibitor Deposited 2018-10-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
346–455（110 aa）
|
Not recorded | JW4 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；12% PEG 1000
100mM NaTris-HCl pH 8.4
|
Resolution 1.27 Å R-free 0.179 |
| 6ONY BRD2_Bromodomain1 complex with inhibitor 744 Deposited 2019-04-22 | 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
73–194（122 aa）
Chain B
73–194（122 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 HWV N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；290 K；0.665 M Ammonium Tartrate, 0.095 M Tris pH 8.5
|
Resolution 1.98 Å R-free 0.233 |
| 6SWO C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH iBET-BD1 (GSK778) Deposited 2019-09-22 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | 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 × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG 300, 0.1M MES buffer
|
Resolution 1.60 Å R-free 0.191 |
| 6SWP C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH iBET-BD2 (GSK046) Deposited 2019-09-22 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 LW5 4-acetamido-3-fluoranyl-~{N}-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethoxy]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；30% PEG 300, 0.1M MES buffer pH6.
|
Resolution 1.60 Å R-free 0.193 |
| 6TQ1 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 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 AAA
67–200（134 aa）
Chain BBB
67–200（134 aa）
|
Not recorded | SO4 SULFATE ION × 2 NUH 5-(3-methoxyphenyl)-1-methyl-pyridin-2-one × 2 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Hepes pH 7.0, 24-28% PEG3350, 0.2M (NH4)2SO4
|
Resolution 1.90 Å R-free 0.213 |
| 6TQ1 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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain CCC
67–200（134 aa）
|
Not recorded | SO4 SULFATE ION × 2 NUH 5-(3-methoxyphenyl)-1-methyl-pyridin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Hepes pH 7.0, 24-28% PEG3350, 0.2M (NH4)2SO4
|
Resolution 1.90 Å R-free 0.213 |
| 6TQ2 N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5-(4-(4-fluorophenyl)-1H-imidazol-5-yl)-1-methylpyridin-2(1H)-one Deposited 2019-12-15 | 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 AAA
67–200（134 aa）
Chain BBB
67–200（134 aa）
|
Not recorded | SO4 SULFATE ION × 2 NUQ 5-[5-(4-fluorophenyl)-1~{H}-imidazol-4-yl]-1-methyl-pyridin-2-one × 2 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.1M Hepes pH 7.0, 24-28% PEG3350, 0.2M (NH4)2SO4
|
Resolution 2.26 Å R-free 0.269 |
| 6TQ2 N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5-(4-(4-fluorophenyl)-1H-imidazol-5-yl)-1-methylpyridin-2(1H)-one Deposited 2019-12-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain CCC
67–200（134 aa）
|
Not recorded | SO4 SULFATE ION × 4 NUQ 5-[5-(4-fluorophenyl)-1~{H}-imidazol-4-yl]-1-methyl-pyridin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.1M Hepes pH 7.0, 24-28% PEG3350, 0.2M (NH4)2SO4
|
Resolution 2.26 Å R-free 0.269 |
| 6U71 BRD2-BD2 in complex with the cyclic peptide 3.1_3 Deposited 2019-08-31 | 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
347–455（109 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 pH 9.0, 25 % w/v PEG 1500
|
Resolution 1.47 Å R-free 0.199 |
| 6ULT BRD2-BD2 in complex with the cyclic peptide 4.2_3 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
347–454（108 aa）
Chain C
347–454（108 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；0.1 M MES monohydrate pH 6.5, 12% w/v Polyethylene glycol 20,000
|
Resolution 2.80 Å R-free 0.335 |
| 6ULT BRD2-BD2 in complex with the cyclic peptide 4.2_3 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
347–454（108 aa）
Chain D
347–454（108 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；0.1 M MES monohydrate pH 6.5, 12% w/v Polyethylene glycol 20,000
|
Resolution 2.80 Å R-free 0.335 |
| 6ULT BRD2-BD2 in complex with the cyclic peptide 4.2_3 Deposited 2019-10-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain E
347–454（108 aa）
Chain G
347–454（108 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；0.1 M MES monohydrate pH 6.5, 12% w/v Polyethylene glycol 20,000
|
Resolution 2.80 Å R-free 0.335 |
| 6ULT BRD2-BD2 in complex with the cyclic peptide 4.2_3 Deposited 2019-10-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain F
347–454（108 aa）
Chain H
347–454（108 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；0.1 M MES monohydrate pH 6.5, 12% w/v Polyethylene glycol 20,000
|
Resolution 2.80 Å R-free 0.335 |
| 6VIY BRD2_Bromodomain2 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
348–455（108 aa）
Fragment：Bromodomain 2
|
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；25% PEG1500, 0.2M AmSO4, 0.1M Na Cacodylate, pH 5.5
|
Resolution 1.90 Å R-free 0.255 |
| 6VIY BRD2_Bromodomain2 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
348–455（108 aa）
Fragment：Bromodomain 2
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；290 K；25% PEG1500, 0.2M AmSO4, 0.1M Na Cacodylate, pH 5.5
|
Resolution 1.90 Å R-free 0.255 |
| 6WWB Crystal Structure of the second bromodomain of human BRD2 in complex with the compound 3b 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
348–455（108 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 YA3 2-((S)-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-(4-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamido)butyl)-1H-1,2,3-triazol-4-yl)methyl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293.15 K；HEPES, PEG 400
|
Resolution 1.31 Å R-free 0.146 |
| 6YTM Human Brd2(BD2) L383V mutant in complex with ET-JQ1-OMe Deposited 2020-04-24 | 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
345–455（111 aa）
|
Mutation：L383V | PMW methyl (2R)-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]butanoate × 1 PXN (2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2R)-2-hydroxypropyl]oxy}methyl)propoxy]propan-2-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.75；293 K；0.1 M Tris pH 8.75, 55% pentaerythiol propoxylate (5/4 PO/OH)
|
Resolution 1.56 Å R-free 0.204 |
| 6YTM Human Brd2(BD2) L383V mutant in complex with ET-JQ1-OMe Deposited 2020-04-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
345–455（111 aa）
|
Mutation：L383V | PMW methyl (2R)-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]butanoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.75；293 K；0.1 M Tris pH 8.75, 55% pentaerythiol propoxylate (5/4 PO/OH)
|
Resolution 1.56 Å R-free 0.204 |
| 6Z7F C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide Deposited 2020-05-30 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | PEG DI(HYDROXYETHYL)ETHER × 2 EDO 1,2-ETHANEDIOL × 2 QB5 N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；30% PEG300, 0.1M MES
|
Resolution 1.60 Å R-free 0.180 |
| 6Z8P C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH GSK973 Deposited 2020-06-02 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 1PG 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL × 1 QC8 (2~{S},3~{S})-2-(fluoranylmethyl)-~{N}7-methyl-~{N}5-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.55 Å R-free 0.195 |
| 6ZB0 C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-benzyl-N-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide Deposited 2020-06-06 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 QCW ~{N}-methyl-2-oxidanylidene-1-(phenylmethyl)pyridine-3-carboxamide × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.61 Å R-free 0.177 |
| 6ZB1 C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH GSK620 Deposited 2020-06-06 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 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；pH 6.5；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.60 Å R-free 0.185 |
| 6ZB2 C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH GSK549 Deposited 2020-06-06 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 QD5 ~{N}5-cyclopropyl-1-(1~{H}-indol-4-ylmethyl)-~{N}3-methyl-2-oxidanylidene-pyridine-3,5-dicarboxamide × 1 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 2.28 Å R-free 0.234 |
| 7DPN Crystal structure of BRD2(BD1)with ligand ZB-BD-224 bound Deposited 2020-12-20 | 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
73–194（122 aa）
Chain B
73–194（122 aa）
Chain C
73–194（122 aa）
|
Not recorded | HFU 5-(1-naphthoyl)-11-methyl-8-((methylsulfonyl)methyl)-4,5-dihydro-2,3a1,5-triazadibenzo[cd,h]azulen-1(2H)-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；25-30% PEG MME 5000, 0.2M ammonium sulfate, 0.1M MES pH 6.7
|
Resolution 1.80 Å R-free 0.219 |
| 7DPO Crystal Structure of BRD2(BD2)with Ligand ZB-BD-224 bound Deposited 2020-12-21 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
348–455（108 aa）
|
Not recorded | HFU 5-(1-naphthoyl)-11-methyl-8-((methylsulfonyl)methyl)-4,5-dihydro-2,3a1,5-triazadibenzo[cd,h]azulen-1(2H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.2M ammonium sulfate, 25% PEG 4000
|
Resolution 2.30 Å R-free 0.242 |
| 7ENV crystal structure of NS5 in complex with the N-terminal bromodomain of BRD2 (BRD2-BD1). Deposited 2021-04-19 | 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
73–194（122 aa）
Chain B
73–194（122 aa）
|
Not recorded | BUX 7-chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-e][1,3]oxazine-4,5-dione × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.8 M Ammonium sulfate, 0.1 M MES pH6.5, 28% PEG MME2000, 5% glycerol
|
Resolution 2.45 Å R-free 0.259 |
| 7ENV crystal structure of NS5 in complex with the N-terminal bromodomain of BRD2 (BRD2-BD1). Deposited 2021-04-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
73–194（122 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.8 M Ammonium sulfate, 0.1 M MES pH6.5, 28% PEG MME2000, 5% glycerol
|
Resolution 2.45 Å R-free 0.259 |
| 7ENZ Crystal structure of Phenanthredinone moiety in complex with the second bromodomain of BRD2 (BRD2-BD2). Deposited 2021-04-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
348–455（108 aa）
Fragment：UNP RESIDUES 348-455
|
Not recorded | LDR phenanthridin-6(5H)-one × 1 PGE TRIETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；50 mM Tris pH 7.5, 50 mM NaCl, 25% PEG MME 2000
|
Resolution 1.70 Å R-free 0.227 |
| 7EO5 Crystal structure of pyrano 1,3, oxazine derivative in complex with the second bromodomain of BRD2 Deposited 2021-04-21 | Different construct 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
348–455（108 aa）
Fragment：UNP RESIDUES 348-455
|
Not recorded | PGE TRIETHYLENE GLYCOL × 2 BUX 7-chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-e][1,3]oxazine-4,5-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；50 mM Tris pH 7.5, 50 mM NaCl, 30% PEG MME 2000
|
Resolution 2.00 Å R-free 0.224 |
| 7JX7 BRD2-BD2 in complex with a diacetylated-H2A.Z peptide Deposited 2020-08-26 | 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
347–455（109 aa）
Fragment：the second bromodomain
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；291 K；24% w/v PEG 1500, 20% w/v glycerol
|
Resolution 1.75 Å R-free 0.210 |
| 7L6D Crystal structure of the second bromodomain (BD2) of human BRD2 bound to bromosporine Deposited 2020-12-23 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
344–455（112 aa）
|
Not recorded | BMF Bromosporine × 1 EDO 1,2-ETHANEDIOL × 8 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Ammonium sulfate, 0.1 M BIS-TRIS pH 6.5, 25 % w/v Polyethylene glycol 3,350
|
Resolution 1.55 Å R-free 0.190 |
| 7L9G Crystal structure of the second bromodomain (BD2) of human BRD2 bound to BI2536 Deposited 2021-01-04 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 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 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Sodium chloride, 0.1 M BIS-TRIS pH 5.5, 25 % w/v Polyethylene glycol 3350
|
Resolution 1.36 Å R-free 0.172 |
| 7L9J Crystal structure of the second bromodomain (BD2) of human BRD2 bound to Ro3280 Deposited 2021-01-04 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
344–455（112 aa）
|
Not recorded | 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 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Ammonium acetate, 0.1 M BIS-TRIS pH 5.5, 25 % w/v Polyethylene glycol 3,350
|
Resolution 1.85 Å R-free 0.206 |
| 7L9J Crystal structure of the second bromodomain (BD2) of human BRD2 bound to Ro3280 Deposited 2021-01-04 | Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
344–455（112 aa）
|
Not recorded | 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 × 2 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Ammonium acetate, 0.1 M BIS-TRIS pH 5.5, 25 % w/v Polyethylene glycol 3,350
|
Resolution 1.85 Å R-free 0.206 |
| 7L9K Crystal structure of the second bromodomain (BD2) of human BRD2 bound to LRRK2-IN-1 Deposited 2021-01-04 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
344–455（112 aa）
|
Not recorded | BU1 1,4-BUTANEDIOL × 1 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 × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M HEPES 7.5, 2.0 M Ammonium sulfate
|
Resolution 1.95 Å R-free 0.226 |
| 7L9K Crystal structure of the second bromodomain (BD2) of human BRD2 bound to LRRK2-IN-1 Deposited 2021-01-04 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
344–455（112 aa）
|
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 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M HEPES 7.5, 2.0 M Ammonium sulfate
|
Resolution 1.95 Å R-free 0.226 |
| 7NPY C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 6-benzyl-N2-methyl-N4-((1S,2S)-2-methylcyclopropyl)pyridine-2,4-dicarboxamide Deposited 2021-02-28 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | UL5 ~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-(phenylmethyl)pyridine-2,4-dicarboxamide × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.60 Å R-free 0.173 |
| 7NPZ C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (R)-N5-cyclopropyl-N3-methyl-2-oxo-1-(1-phenylethyl)-1,2-dihydropyridine-3,5-dicarboxamide Deposited 2021-02-28 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 ULH ~{N}5-cyclopropyl-~{N}3-methyl-2-oxidanylidene-1-[(1~{R})-1-phenylethyl]pyridine-3,5-dicarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.28 Å R-free 0.193 |
| 7NQ0 C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH oxabicyclo(hexan-6-yl)-N2-methyl-6-((S)-1-phenylethyl)pyridine-2,4-dicarboxamide Deposited 2021-02-28 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL × 1 ULN ~{N}2-methyl-~{N}4-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1~{S})-1-phenylethyl]pyridine-2,4-dicarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.30 Å R-free 0.192 |
| 7NQ1 C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 6-((S)-hydroxy(phenyl)methyl)-N2-methyl-N4-((1S,2S)-2-methylcyclopropyl)pyridine-2,4-dicarboxamide Deposited 2021-02-28 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 ULK ~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-[(~{S})-oxidanyl(phenyl)methyl]pyridine-2,4-dicarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；of 30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.60 Å R-free 0.193 |
| 7NQ2 C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (S)-N4-cyclopropyl-N2-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide Deposited 2021-02-28 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | ULE ~{N}4-cyclopropyl-~{N}2-methyl-6-[(1~{S})-1-phenylethyl]pyridine-2,4-dicarboxamide × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.74 Å R-free 0.194 |
| 7NQ3 C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N4-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-6-((S)-methoxy(phenyl)methyl)-N2-methylpyridine-2,4-dicarboxamide Deposited 2021-02-28 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 ULQ 6-[(~{S})-methoxy(phenyl)methyl]-~{N}2-methyl-~{N}4-[(1~{S},5~{R})-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.60 Å R-free 0.194 |
| 7NQ5 C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3-(2-(benzyloxy)phenyl)-5-methyl-1H-1,2,4-triazole Deposited 2021-03-01 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL × 1 ULB 3-methyl-5-(2-phenylmethoxyphenyl)-4~{H}-1,2,4-triazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.60 Å R-free 0.188 |
| 7NQ7 C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (S)-N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(1-phenylethoxy)benzamide Deposited 2021-03-01 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 UL8 ~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-[(1~{S})-1-phenylethoxy]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.70 Å R-free 0.232 |
| 7NQ8 C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide Deposited 2021-03-01 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 UM5 N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.60 Å R-free 0.205 |
| 7NQ9 C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide Deposited 2021-03-01 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | UMB 6-benzyl-N4-((1r,3r)-3-hydroxycyclobutyl)-N2-methylpyridine-2,4-dicarboxamide × 1 EDO 1,2-ETHANEDIOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.60 Å R-free 0.178 |
| 7NQI C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide Deposited 2021-03-01 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
344–455（112 aa）
|
Not recorded | UM8 2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.60 Å R-free 0.205 |
| 7NQJ C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-ethyl-2-(1-methyl-1H-1,2,3-triazol-4-yl)-6-(1-phenylethyl)isonicotinamide Deposited 2021-03-01 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
344–455（112 aa）
|
Not recorded | UME N-ethyl-2-(1-methyl-1H-1,2,3-triazol-4-yl)-6-(1-phenylethyl)isonicotinamide × 1 EDO 1,2-ETHANEDIOL × 3 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.73 Å R-free 0.196 |
| 7OE4 C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-methyl-4-propionyl-1H-pyrrole-2-carboxamide Deposited 2021-05-01 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 4 PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL × 1 V9B N-methyl-4-propanoyl-1H-pyrrole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.65 Å R-free 0.185 |
| 7OE5 C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N5-hydroxycyclohexyl-N3-methyl-1-phenylethyl-1H-pyrazole-3,5-dicarboxamide Deposited 2021-05-01 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | V9H 3N-methyl-5N-(4-oxidanylcyclohexyl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.60 Å R-free 0.188 |
| 7OE6 C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N4-hydroxycyclohexyl-N2-methyl-5-phenylethyl-furan-2,4-dicarboxamide Deposited 2021-05-01 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | V9K 2N-methyl-4N-(4-oxidanylcyclohexyl)-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.76 Å R-free 0.189 |
| 7OE8 C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N5-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-3-(1H-indol-4-yl)-N7-methyl-2,3-dihydrobenzofuran-5,7-dicarboxamide Deposited 2021-05-02 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 V9Q (3S)-3-(1H-indol-4-yl)-N7-methyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.30 Å R-free 0.215 |
| 7OE9 C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH rac-N5-((1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl)-N7,3-dimethyl-3-phenyl-2,3-dihydrobenzofuran-5,7-dicarboxamide Deposited 2021-05-02 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
344–455（112 aa）
|
Not recorded | V9N (3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.60 Å R-free 0.201 |
| 7OEP C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one Deposited 2021-05-03 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL × 1 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；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.80 Å R-free 0.237 |
| 7OER C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-(2,2-diphenylethyl)-1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide Deposited 2021-05-03 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | VBH N-(2,2-diphenylethyl)-1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-pyridine-3-carboxamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.60 Å R-free 0.179 |
| 7OES C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-N-(2-phenylpropyl)-1,6-dihydropyridine-3-carboxamide Deposited 2021-05-03 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL × 1 VBE 1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-N-[(2S)-2-phenylpropyl]pyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.60 Å R-free 0.183 |
| 7OET C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1,5-dimethyl-N-(2-(methylamino)-2-oxo-1-(tetrahydro-2H-pyran-4-yl)ethyl)-6-oxo-N-(2-phenyl-2-(pyridin-2-yl)ethyl)-1,6-dihydropyridine-3-carboxamide Deposited 2021-09-21 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | 80Z 1,5-dimethyl-~{N}-[(1~{R})-2-(methylamino)-1-(oxan-4-yl)-2-oxidanylidene-ethyl]-6-oxidanylidene-~{N}-[(2~{S})-2-phenyl-2-pyridin-2-yl-ethyl]pyridine-3-carboxamide × 1 EDO 1,2-ETHANEDIOL × 3 PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.41 Å R-free 0.196 |
| 7OGY C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-benzyl-N5-cyclopropyl-N3-methyl-1H-pyrazole-3,5-dicarboxamide Deposited 2021-05-07 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 4 VE5 N5-cyclopropyl-N3-methyl-1-(phenylmethyl)pyrazole-3,5-dicarboxamide × 1 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.60 Å R-free 0.192 |
| 7Q5O Bromodomain-containing 2 BD2 in complex with the inhibitor CRCM5484 Deposited 2021-11-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
346–454（109 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 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；25% PEG3350, 100 mM potassium thiocyanate
|
Resolution 1.52 Å R-free 0.246 |
| 7USG BRD2-BD2 in complex with MDP5 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
348–455（108 aa）
Fragment：BD2
|
Not recorded | O6O (8M)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4H-1-benzopyran-4-one × 1 EDO 1,2-ETHANEDIOL × 2 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298.15 K；0.1 M Bis-Tris pH 6.5, 16 % W/V PEG 3350
|
Resolution 1.20 Å R-free 0.197 |
| 7USH BRD2-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
348–455（108 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 EDO 1,2-ETHANEDIOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；289.15 K；0.1 M Bis-Tris pH 6.5, 16 % PEG 3350
|
Resolution 1.27 Å R-free 0.191 |
| 7USI BRD2-BD1 in complex with MDP5 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
73–183（111 aa）
Fragment：BD1
|
Not recorded | O6O (8M)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4H-1-benzopyran-4-one × 1 PEG DI(HYDROXYETHYL)ETHER × 4 EDO 1,2-ETHANEDIOL × 5 DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；289.15 K；0.2 M Sodium tartrate dibasic dihydrate pH 7.5 and 20 % w/v PEG 1000
|
Resolution 2.50 Å R-free 0.250 |
| 7USI BRD2-BD1 in complex with MDP5 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
73–183（111 aa）
Fragment：BD1
|
Not recorded | O6O (8M)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4H-1-benzopyran-4-one × 1 PEG DI(HYDROXYETHYL)ETHER × 1 EDO 1,2-ETHANEDIOL × 8 DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；289.15 K；0.2 M Sodium tartrate dibasic dihydrate pH 7.5 and 20 % w/v PEG 1000
|
Resolution 2.50 Å R-free 0.250 |
| 7USI BRD2-BD1 in complex with MDP5 Deposited 2022-04-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
73–183（111 aa）
Fragment：BD1
|
Not recorded | O6O (8M)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4H-1-benzopyran-4-one × 1 PEG DI(HYDROXYETHYL)ETHER × 1 EDO 1,2-ETHANEDIOL × 2 DMS DIMETHYL SULFOXIDE × 3 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；289.15 K；0.2 M Sodium tartrate dibasic dihydrate pH 7.5 and 20 % w/v PEG 1000
|
Resolution 2.50 Å R-free 0.250 |
| 7USI BRD2-BD1 in complex with MDP5 Deposited 2022-04-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
73–183（111 aa）
Fragment：BD1
|
Not recorded | O6O (8M)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4H-1-benzopyran-4-one × 1 EDO 1,2-ETHANEDIOL × 1 DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；289.15 K；0.2 M Sodium tartrate dibasic dihydrate pH 7.5 and 20 % w/v PEG 1000
|
Resolution 2.50 Å R-free 0.250 |
| 7USI BRD2-BD1 in complex with MDP5 Deposited 2022-04-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
73–183（111 aa）
Fragment：BD1
|
Not recorded | O6O (8M)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4H-1-benzopyran-4-one × 1 PEG DI(HYDROXYETHYL)ETHER × 1 EDO 1,2-ETHANEDIOL × 8 DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；289.15 K；0.2 M Sodium tartrate dibasic dihydrate pH 7.5 and 20 % w/v PEG 1000
|
Resolution 2.50 Å R-free 0.250 |
| 7USI BRD2-BD1 in complex with MDP5 Deposited 2022-04-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
73–183（111 aa）
Fragment：BD1
|
Not recorded | O6O (8M)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4H-1-benzopyran-4-one × 1 EDO 1,2-ETHANEDIOL × 3 DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1 PGE TRIETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；289.15 K；0.2 M Sodium tartrate dibasic dihydrate pH 7.5 and 20 % w/v PEG 1000
|
Resolution 2.50 Å R-free 0.250 |
| 7UU0 Crystal structure of the BRD2-BD2 in complex with a ligand 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
297–408（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 QJ1 methyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2M sodium acetate
20% polyethylene glycol 3350
|
Resolution 1.30 Å R-free 0.170 |
| 7VRH crystal structure of BRD2-BD1 in complex with guanosine analog Deposited 2021-10-22 | 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
73–194（122 aa）
Chain B
73–194（122 aa）
|
Not recorded | AC2 9-HYROXYETHOXYMETHYLGUANINE × 2 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；PEG MME 5000, 0.8M Ammonium sulfate
|
Resolution 2.20 Å R-free 0.241 |
| 7VRH crystal structure of BRD2-BD1 in complex with guanosine analog Deposited 2021-10-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
73–194（122 aa）
|
Not recorded | SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；PEG MME 5000, 0.8M Ammonium sulfate
|
Resolution 2.20 Å R-free 0.241 |
| 7VRI crystal structure of BRD2-BD2 in complex with guanosine analog Deposited 2021-10-23 | 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
348–455（108 aa）
|
Mutation：K358S, K363S | AC2 9-HYROXYETHOXYMETHYLGUANINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；PEG MME 2000, 50mM Tris, 50mM Nacl
|
Resolution 1.50 Å R-free 0.228 |
| 7VRK crystal structure of BRD2-BD1 in complex with purine derivative Deposited 2021-10-23 | 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
73–194（122 aa）
Chain B
73–194（122 aa）
|
Not recorded | TEP THEOPHYLLINE × 3 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；PEG MME 5000, 0.1M MES
|
Resolution 2.48 Å R-free 0.236 |
| 7VRK crystal structure of BRD2-BD1 in complex with purine derivative Deposited 2021-10-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
73–194（122 aa）
|
Not recorded | TEP THEOPHYLLINE × 2 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；PEG MME 5000, 0.1M MES
|
Resolution 2.48 Å R-free 0.236 |
| 7VRM crystal structure of BRD2-BD2 in complex with purine derivative Deposited 2021-10-23 | Different construct 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
348–455（108 aa）
|
Not recorded | TEP THEOPHYLLINE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；PEG MME 2000, 50mM Tris, 50mM NaCl
|
Resolution 1.10 Å R-free 0.180 |
| 7VRO crystal structure of BRD2-BD1 in complex with purine derivative Deposited 2021-10-23 | 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
73–194（122 aa）
Chain B
73–194（122 aa）
|
Not recorded | 37T THEOBROMINE × 3 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；PEG MME 5000, 0.1M MES
|
Resolution 2.35 Å R-free 0.232 |
| 7VRO crystal structure of BRD2-BD1 in complex with purine derivative Deposited 2021-10-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
73–194（122 aa）
|
Not recorded | 37T THEOBROMINE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；PEG MME 5000, 0.1M MES
|
Resolution 2.35 Å R-free 0.232 |
| 7VRQ crystal structure of BRD2-BD2 in complex with purine derivative Deposited 2021-10-23 | 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
348–455（108 aa）
|
Mutation：K427E | 37T THEOBROMINE × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；PEG MME 2000, 50mM Tris, 50mM NaCl
|
Resolution 1.15 Å R-free 0.165 |
| 7VRZ crystal structure of BRD2-BD1 in complex with purine derivative Deposited 2021-10-25 | 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
73–194（122 aa）
Chain B
73–194（122 aa）
|
Not recorded | 7UH Doxofylline × 3 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；PEG MME 5000, 0.1M MES
|
Resolution 2.05 Å R-free 0.212 |
| 7VRZ crystal structure of BRD2-BD1 in complex with purine derivative Deposited 2021-10-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
73–194（122 aa）
|
Not recorded | 7UH Doxofylline × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；PEG MME 5000, 0.1M MES
|
Resolution 2.05 Å R-free 0.212 |
| 7VS0 crystal structure of BRD2-BD2 in complex with purine derivative Deposited 2021-10-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
348–455（108 aa）
|
Not recorded | 7UH Doxofylline × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；PEG MME 2000, 50mM Tris, 50mM NaCl
|
Resolution 1.25 Å R-free 0.179 |
| 7VS1 crystal structure of BRD2-BD2 in complex with purine derivative Deposited 2021-10-25 | 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
348–455（108 aa）
|
Mutation：K363S | 7UM 3-methyl-7-propyl-purine-2,6-dione × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；PEG MME 2000, 50mM Tris, 50mM NaCl
|
Resolution 1.25 Å R-free 0.185 |
| 7VSF crystal structure of BRD2-BD1 in complex with purine derivative Deposited 2021-10-26 | 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
73–194（122 aa）
Chain B
73–194（122 aa）
|
Not recorded | 7UM 3-methyl-7-propyl-purine-2,6-dione × 2 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；PEG MME 5000, 0.1M MES
|
Resolution 2.50 Å R-free 0.255 |
| 7VSF crystal structure of BRD2-BD1 in complex with purine derivative Deposited 2021-10-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
73–194（122 aa）
|
Not recorded | 7UM 3-methyl-7-propyl-purine-2,6-dione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；300 K；PEG MME 5000, 0.1M MES
|
Resolution 2.50 Å R-free 0.255 |
| 7WLN Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13153 Deposited 2022-01-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
224–335（112 aa）
Chain B
224–335（112 aa）
Chain C
224–335（112 aa）
Chain D
224–335（112 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 × 4 DMS DIMETHYL SULFOXIDE × 1 PEG DI(HYDROXYETHYL)ETHER × 3 GOL GLYCEROL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8% v/v Tacsimate pH 5.0, 20% w/v Polyethylene glycol 3,350
|
Resolution 2.85 Å R-free 0.232 |
| 7WMQ Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13157 Deposited 2022-01-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
224–335（112 aa）
Chain B
224–335（112 aa）
Chain C
224–335（112 aa）
Chain D
224–335（112 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 × 4 GOL GLYCEROL × 6 FMT FORMIC ACID × 15 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；3.5 M Sodium formate, 0.1 M Sodium acetate trihydrate pH 4.6
|
Resolution 2.37 Å R-free 0.211 |
| 7WMU Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13146 Deposited 2022-01-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
224–335（112 aa）
|
Not recorded | JGF ~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide × 1 EDO 1,2-ETHANEDIOL × 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 5.5, 25% w/v Polyethylene glycol 3,350
|
Resolution 1.73 Å R-free 0.185 |
| 7WN5 Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13142 Deposited 2022-01-17 | 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
224–335（112 aa）
Chain B
224–335（112 aa）
|
Not recorded | JGL ~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(1~{H}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide × 2 EDO 1,2-ETHANEDIOL × 5 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M Potassium thiocyanate, 30% w/v Polyethylene glycol monomethyl ether 2,000
|
Resolution 1.70 Å R-free 0.269 |
| 7WNA Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13120 Deposited 2022-01-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
224–335（112 aa）
Chain B
224–335（112 aa）
Chain C
224–335（112 aa）
Chain D
224–335（112 aa）
Chain E
224–335（112 aa）
Chain F
224–335（112 aa）
|
Not recorded | JGR ~{N}-[4-(4-fluoranyl-2,6-dimethyl-phenoxy)-3-[2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide × 6 EDO 1,2-ETHANEDIOL × 2 PEG DI(HYDROXYETHYL)ETHER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M Lithium sulfate monohydrate, 0.1 M BIS-TRIS pH 5.5, 25% w/v Polyethylene glycol 3,350
|
Resolution 2.60 Å R-free 0.268 |
| 7WNI Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13158 Deposited 2022-01-18 | 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
224–335（112 aa）
Chain B
224–335（112 aa）
|
Not recorded | JGU 7-[2-[2,4-bis(fluoranyl)phenoxy]-5-(2-oxidanylpropan-2-yl)phenyl]-2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5-methyl-furo[3,2-c]pyridin-4-one × 2 EDO 1,2-ETHANEDIOL × 4 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.2 M Sodium malonate pH 4.0, 20% w/v Polyethylene glycol 3,350
|
Resolution 3.12 Å R-free 0.258 |
| 8B5G C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-3-methyl-1,3-dihydro-2H-benzo[d]azepin-2-one Deposited 2022-09-22 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 P4M 7,8-dimethoxy-3-methyl-1~{H}-3-benzazepin-2-one × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.62 Å R-free 0.183 |
| 8B5H C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (R)-7-((R)-1,2-dihydroxyethyl)-1,3-dimethyl-5-(1-methyl-1H-pyrazol-4-yl)-1,3-dihydro-2H-benzo[d]azepin-2-one Deposited 2022-09-22 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 7PE 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL × 1 P4X (1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.60 Å R-free 0.179 |
| 8B5I C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one Deposited 2022-09-22 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 4 PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL × 1 P0U (1~{R})-7,8-dimethoxy-1,3-dimethyl-1~{H}-3-benzazepin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.60 Å R-free 0.179 |
| 8B5J C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one Deposited 2022-09-22 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL × 1 P3R (5~{R})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{H}-3-benzazepin-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；273 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.60 Å R-free 0.171 |
| 8CV7 Peptide 2.2E in complex with BRD2-BD2 Deposited 2022-05-18 | 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
300–408（109 aa）
Fragment：BD2 (UNP residues 300-408)
|
Not recorded | ACE ACETYL GROUP × 1 NH2 AMINO GROUP × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.2 M sodium fluoride, 0.1 M Bis-Tris propane, pH 8.5, 20% w/v PEG3350
|
Resolution 1.60 Å R-free 0.198 |
| 8CV7 Peptide 2.2E in complex with BRD2-BD2 Deposited 2022-05-18 | 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
300–408（109 aa）
Fragment：BD2 (UNP residues 300-408)
|
Not recorded | ACE ACETYL GROUP × 1 NH2 AMINO GROUP × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.2 M sodium fluoride, 0.1 M Bis-Tris propane, pH 8.5, 20% w/v PEG3350
|
Resolution 1.60 Å R-free 0.198 |
| 8PX2 C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1,3-dimethyl-5-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one Deposited 2023-07-22 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
344–455（112 aa）
|
Not recorded | NUB 1,3-dimethyl-5-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]pyridin-2-one × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.62 Å R-free 0.177 |
| 8PX8 C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (S)-5-(1-((1-acetylpiperidin-3-yl)methyl)-5-bromo-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one Deposited 2023-07-22 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 I0U 5-[5-bromanyl-1-[[(3~{S})-1-ethanoylpiperidin-3-yl]methyl]benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；293 K；30% PEG 300, 0.1M MES buffer pH6.5
|
Resolution 1.60 Å R-free 0.171 |
| 8UGU Crystal structure of the second bromodomain of human BRD2 in complex with 4IND Deposited 2023-10-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
348–455（108 aa）
|
Not recorded | PG0 2-(2-METHOXYETHOXY)ETHANOL × 1 59E methyl [(4S)-6-(1H-indol-4-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2M sodium fluoride, and 20% (w/v) PEG3350
|
Resolution 2.34 Å R-free 0.195 |
| 8UGU Crystal structure of the second bromodomain of human BRD2 in complex with 4IND Deposited 2023-10-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
348–455（108 aa）
|
Not recorded | 59E methyl [(4S)-6-(1H-indol-4-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2M sodium fluoride, and 20% (w/v) PEG3350
|
Resolution 2.34 Å R-free 0.195 |
| 8UGU Crystal structure of the second bromodomain of human BRD2 in complex with 4IND Deposited 2023-10-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
348–455（108 aa）
|
Not recorded | PG0 2-(2-METHOXYETHOXY)ETHANOL × 2 59E methyl [(4S)-6-(1H-indol-4-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2M sodium fluoride, and 20% (w/v) PEG3350
|
Resolution 2.34 Å R-free 0.195 |
| 8UGU Crystal structure of the second bromodomain of human BRD2 in complex with 4IND Deposited 2023-10-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
348–455（108 aa）
|
Not recorded | PG0 2-(2-METHOXYETHOXY)ETHANOL × 1 59E methyl [(4S)-6-(1H-indol-4-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2M sodium fluoride, and 20% (w/v) PEG3350
|
Resolution 2.34 Å R-free 0.195 |
| 8UGV Crystal structure of the second bromodomain of human BRD2 in complex with 6IND Deposited 2023-10-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
348–455（108 aa）
|
Not recorded | WNX methyl [(4S,6P,10aM)-6-(1H-indol-6-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；0.1 M TRIS-HCl pH 8.5 and 28% (v/v) PEG 550 MME
|
Resolution 1.99 Å R-free 0.206 |
| 8UGV Crystal structure of the second bromodomain of human BRD2 in complex with 6IND Deposited 2023-10-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
348–455（108 aa）
|
Not recorded | WNX methyl [(4S,6P,10aM)-6-(1H-indol-6-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；0.1 M TRIS-HCl pH 8.5 and 28% (v/v) PEG 550 MME
|
Resolution 1.99 Å R-free 0.206 |
| 8WYG Crystal Structure of the second bromodomain of human BRD2 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 × 4 PDB declaration: tetrameric |
Chain A
344–455（112 aa）
Chain B
344–455（112 aa）
Chain C
344–455（112 aa）
Chain D
344–455（112 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 × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；60% v/v Tacsimate pH 7.0
|
Resolution 3.13 Å R-free 0.257 |
| 8Z69 Crystal Structure of the second bromodomain of human BRD2 BD2 in complex with the inhibitor Y13195 Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
224–335（112 aa）
Chain B
224–335（112 aa）
Chain C
224–335（112 aa）
Chain D
224–335（112 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 × 4 FMT FORMIC ACID × 10 GOL GLYCEROL × 4 EDO 1,2-ETHANEDIOL × 7 NA SODIUM ION × 2 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.6；277 K；3.5 M Sodium formate, 0.1 M Sodium acetate trihydrate pH 4.6
|
Resolution 1.77 Å R-free 0.199 |
| 9D5O Crystal structure of the second bromodomain of human BRD2 in complex with 3IND Deposited 2024-08-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
348–455（108 aa）
|
Not recorded | A1A12 methyl [(4S,6M,10aM)-6-(1H-indol-3-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；0.2 M Ammonium tartrate dibasic pH 7.0, and 18% (w/v) PEG3350
|
Resolution 3.20 Å R-free 0.260 |
| 9D5O Crystal structure of the second bromodomain of human BRD2 in complex with 3IND Deposited 2024-08-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
348–455（108 aa）
|
Not recorded | A1A12 methyl [(4S,6M,10aM)-6-(1H-indol-3-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate × 1 PG0 2-(2-METHOXYETHOXY)ETHANOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；0.2 M Ammonium tartrate dibasic pH 7.0, and 18% (w/v) PEG3350
|
Resolution 3.20 Å R-free 0.260 |
| 9D5O Crystal structure of the second bromodomain of human BRD2 in complex with 3IND Deposited 2024-08-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
348–455（108 aa）
|
Not recorded | A1A12 methyl [(4S,6M,10aM)-6-(1H-indol-3-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；0.2 M Ammonium tartrate dibasic pH 7.0, and 18% (w/v) PEG3350
|
Resolution 3.20 Å R-free 0.260 |
| 9D5O Crystal structure of the second bromodomain of human BRD2 in complex with 3IND Deposited 2024-08-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
348–455（108 aa）
|
Not recorded | A1A12 methyl [(4S,6M,10aM)-6-(1H-indol-3-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；0.2 M Ammonium tartrate dibasic pH 7.0, and 18% (w/v) PEG3350
|
Resolution 3.20 Å R-free 0.260 |
| 9FBX C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5-(1-benzyl-4-chloro-1H-imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one Deposited 2024-05-14 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
344–455（112 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL × 1 A1IBV 5-(1-benzyl-4-chloro-1H-imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；30% PEG 300 0.1M MES buffer pH6.5
|
Resolution 1.60 Å R-free 0.175 |
| 9L61 Crystal Structure of BRD2 BD2 domain in complex with small molecule inhibitor Mivebresib ABBV-075 Deposited 2024-12-23 | 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
347–455（109 aa）
Fragment：BD2 domain
Chain B
347–455（109 aa）
Fragment：BD2 domain
|
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 × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；0.1M Bis tris (5.5), 25% PEG 3350, 0.2M Sod chloride
|
Resolution 2.40 Å R-free 0.304 |
| 9L6M Crystal Structure of BRD2 BD1 domain in complex with small molecule inhibitor Isoxazole azepine compound. Deposited 2024-12-24 | 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
67–200（134 aa）
Fragment：BD1 domain
Chain B
67–200（134 aa）
Fragment：BD1 domain
|
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 × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298.15 K；0.1M HEPES (7.5), 26% PEG 3350, 0.2M Amm sulphate
|
Resolution 1.78 Å R-free 0.248 |
| 9L6M Crystal Structure of BRD2 BD1 domain in complex with small molecule inhibitor Isoxazole azepine compound. Deposited 2024-12-24 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
67–200（134 aa）
Fragment：BD1 domain
|
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 × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298.15 K；0.1M HEPES (7.5), 26% PEG 3350, 0.2M Amm sulphate
|
Resolution 1.78 Å R-free 0.248 |
| 9MPG BRD2-BD1 in complex with cyclic peptide 2.1A Deposited 2024-12-30 | 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
65–194（130 aa）
Chain D
65–194（130 aa）
|
Not recorded | GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M BIS-TRIS pH 5.5, 25% w/v Polyethylene glycol 3,350
|
Resolution 1.80 Å R-free 0.218 |
| 9MPG BRD2-BD1 in complex with cyclic peptide 2.1A Deposited 2024-12-30 | 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
65–194（130 aa）
Chain C
65–194（130 aa）
|
Not recorded | GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M BIS-TRIS pH 5.5, 25% w/v Polyethylene glycol 3,350
|
Resolution 1.80 Å R-free 0.218 |
| 9MPJ BRD2-BD1 in complex with cyclic peptide 2.1C 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
65–194（130 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.002 M Zinc chloride, 0.1 M Tris pH 8.0, 20 % w/v PEG 6000
|
Resolution 2.92 Å R-free 0.243 |
| 9MPJ BRD2-BD1 in complex with cyclic peptide 2.1C 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
65–194（130 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.002 M Zinc chloride, 0.1 M Tris pH 8.0, 20 % w/v PEG 6000
|
Resolution 2.92 Å R-free 0.243 |
| 9MPJ BRD2-BD1 in complex with cyclic peptide 2.1C Deposited 2024-12-30 | 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
65–194（130 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.002 M Zinc chloride, 0.1 M Tris pH 8.0, 20 % w/v PEG 6000
|
Resolution 2.92 Å R-free 0.243 |
| 9MPJ BRD2-BD1 in complex with cyclic peptide 2.1C Deposited 2024-12-30 | 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 D
65–194（130 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.002 M Zinc chloride, 0.1 M Tris pH 8.0, 20 % w/v PEG 6000
|
Resolution 2.92 Å R-free 0.243 |
| 9MPL BRD2-BD1 in complex with cyclic peptide 2.1C-W11A 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
65–194（130 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 Lithium chloride, 0.1 M Sodium acetate pH 5.0, 20 % w/v PEG 6000
|
Resolution 3.11 Å R-free 0.268 |
| 9MPL BRD2-BD1 in complex with cyclic peptide 2.1C-W11A 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
65–194（130 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 Lithium chloride, 0.1 M Sodium acetate pH 5.0, 20 % w/v PEG 6000
|
Resolution 3.11 Å R-free 0.268 |
| 9NN3 BET BRD2-BD1 in complex with peptide 6.2 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
75–185（111 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291.15 K；0.1 M tri-Sodium citrate pH 5.5 PEG 3000
|
Resolution 1.60 Å R-free 0.182 |
| 9NN3 BET BRD2-BD1 in complex with peptide 6.2 Deposited 2025-03-05 | 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
75–185（111 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291.15 K；0.1 M tri-Sodium citrate pH 5.5 PEG 3000
|
Resolution 1.60 Å R-free 0.182 |
| 9QRK Structure of BromoCatch: Brd2BD2 L383A,D434C in complex with MR116. Deposited 2025-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
348–455（108 aa）
|
Not recorded | A1I9R methyl (2R)-2-[4,5,13-trimethyl-7-[4-(propanoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoate × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；292 K；Morpheus: PEG 500 MME 40% (v/v), PEG 20,000 20 % (w/v), 0.12 M ethylene glycols, 0.1 M Tris-BICINE pH 8.5
|
Resolution 1.30 Å R-free 0.163 |
| 9X7C Crystal Structure of BRD2 BD1 domain in complex with small molecule inhibitor Mivebresib ABBV-075 Deposited 2025-10-16 | 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
76–183（108 aa）
Chain B
76–183（108 aa）
|
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 × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；1M Hepes (7.5),
26% PEG 3350,
0.2M Amm sulphate
|
Resolution 2.30 Å R-free 0.284 |
| 9X7C Crystal Structure of BRD2 BD1 domain in complex with small molecule inhibitor Mivebresib ABBV-075 Deposited 2025-10-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
76–183（108 aa）
|
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 × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；1M Hepes (7.5),
26% PEG 3350,
0.2M Amm sulphate
|
Resolution 2.30 Å R-free 0.284 |
164 other PDB entries and 264 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | BRD2_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 1–112； UniProt 344–455 |
