Induced myeloid leukemia cell differentiation protein Mcl-1
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 heterocomplex Heteromer Protein × 24 PDB declaration: 24-meric（24） Consistent with protein copy count | Chain A； UniProt 171–327 Chain C； UniProt 171–327 Chain E； UniProt 171–327 Chain G； UniProt 171–327 Chain I； UniProt 171–327 Chain K； UniProt 171–327 Chain M； UniProt 171–327 Chain O； UniProt 171–327 Chain Q； UniProt 171–327 Chain S； UniProt 171–327 Chain U； UniProt 171–327 Chain W； UniProt 171–327 | Fragment：UNP residues 171-327 | Mule BH3 peptide from E3 ubiquitin-protein ligase HUWE1 × 12 （Q7Z6Z7） | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride | Resolution 2.05 Å R-free 0.346 |
| 10 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain Q； UniProt 171–327 | Fragment：UNP residues 171-327 | Mule BH3 peptide from E3 ubiquitin-protein ligase HUWE1 × 1 （Q7Z6Z7） | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride | Resolution 2.05 Å R-free 0.346 |
| 11 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain S； UniProt 171–327 | Fragment：UNP residues 171-327 | Mule BH3 peptide from E3 ubiquitin-protein ligase HUWE1 × 1 （Q7Z6Z7） | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride | Resolution 2.05 Å R-free 0.346 |
| 12 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain U； UniProt 171–327 | Fragment：UNP residues 171-327 | Mule BH3 peptide from E3 ubiquitin-protein ligase HUWE1 × 1 （Q7Z6Z7） | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride | Resolution 2.05 Å R-free 0.346 |
| 13 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain W； UniProt 171–327 | Fragment：UNP residues 171-327 | Mule BH3 peptide from E3 ubiquitin-protein ligase HUWE1 × 1 （Q7Z6Z7） | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride | Resolution 2.05 Å R-free 0.346 |
| 2 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain A； UniProt 171–327 | Fragment：UNP residues 171-327 | Mule BH3 peptide from E3 ubiquitin-protein ligase HUWE1 × 1 （Q7Z6Z7） | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride | Resolution 2.05 Å R-free 0.346 |
| 3 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain C； UniProt 171–327 | Fragment：UNP residues 171-327 | Mule BH3 peptide from E3 ubiquitin-protein ligase HUWE1 × 1 （Q7Z6Z7） | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride | Resolution 2.05 Å R-free 0.346 |
| 4 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain E； UniProt 171–327 | Fragment：UNP residues 171-327 | Mule BH3 peptide from E3 ubiquitin-protein ligase HUWE1 × 1 （Q7Z6Z7） | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride | Resolution 2.05 Å R-free 0.346 |
| 5 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain G； UniProt 171–327 | Fragment：UNP residues 171-327 | Mule BH3 peptide from E3 ubiquitin-protein ligase HUWE1 × 1 （Q7Z6Z7） | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride | Resolution 2.05 Å R-free 0.346 |
| 6 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain I； UniProt 171–327 | Fragment：UNP residues 171-327 | Mule BH3 peptide from E3 ubiquitin-protein ligase HUWE1 × 1 （Q7Z6Z7） | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride | Resolution 2.05 Å R-free 0.346 |
| 7 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain K； UniProt 171–327 | Fragment：UNP residues 171-327 | Mule BH3 peptide from E3 ubiquitin-protein ligase HUWE1 × 1 （Q7Z6Z7） | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride | Resolution 2.05 Å R-free 0.346 |
| 8 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain M； UniProt 171–327 | Fragment：UNP residues 171-327 | Mule BH3 peptide from E3 ubiquitin-protein ligase HUWE1 × 1 （Q7Z6Z7） | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride | Resolution 2.05 Å R-free 0.346 |
| 9 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain O； UniProt 171–327 | Fragment：UNP residues 171-327 | Mule BH3 peptide from E3 ubiquitin-protein ligase HUWE1 × 1 （Q7Z6Z7） | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride | Resolution 2.05 Å R-free 0.346 |
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 5C6H | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 2KBW Solution Structure of human Mcl-1 complexed with human Bid_BH3 peptide Deposited 2008-12-09 | Different construct Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
163–326（164 aa）
Fragment：residues 167-326
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 6.5；303 K；Ionic strength (raw mmCIF value) 20；Pressure ambient
NMR sample composition
0.5 mM [U-95% 15N] Mcl-1-1, 0.5 mM Bid_BH3-2, 20 mM HEPES-3, 1 mM DTT-4, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.5 mM Mcl-1-5, 0.5 mM [U-95% 15N] Bid_BH3-6, 20 mM HEPES-7, 1 mM DTT-8, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.5 mM [U-95% 13C; U-95% 15N] Mcl-1-9, 0.5 mM Bid_BH3-10, 20 mM HEPES-11, 1 mM DTT-12, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.5 mM [U-95% 13C; U-95% 15N] Mcl-1-13, 0.5 mM Bid_BH3-14, 20 mM HEPES-15, 1 mM DTT-16, 100 % [U-100% 2H] D2O-17, 100% D2O | 100% D2O
NMR sample composition
0.5 mM Mcl-1-18, 0.5 mM [U-95% 13C; U-95% 15N] Bid_BH3-19, 20 mM HEPES-20, 1 mM DTT-21, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.5 mM Mcl-1-22, 0.5 mM [U-95% 13C; U-95% 15N] Bid_BH3-23, 20 mM HEPES-24, 1 mM DTT-25, 100 % [U-100% 2H] D2O-26, 100% D2O | 100% D2O
NMR sample composition
0.4 mM [U-95% 15N] Mcl-1-27, 0.4 mM Bid_BH3-28, 20 mM HEPES-29, 1 mM DTT-30, 6 mg/mL Pf1 phage-31, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.4 mM Mcl-1-32, 0.4 mM [U-95% 15N] Bid_BH3-33, 20 mM HEPES-34, 1 mM DTT-35, 8 mg/mL Pf1 phage-36, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 2MHS NMR Structure of human Mcl-1 Deposited 2013-12-04 | Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–327（157 aa）
Fragment：UNP residues 171-327
|
Mutation：C117S | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7.4；298 K；Ionic strength (raw mmCIF value) 0.3；Pressure ambient
NMR sample composition
0.7 mM [U-100% 13C; U-100% 15N] mcl-1, 95% H2O/5% D2O | 95% H2O/5% D2O
NMR sample composition
0.7 mM [U-5% 13C; U-100% 15N] mcl-1, 95% H2O/5% D2O | 95% H2O/5% D2O
|
Resolution not provided |
| 2NL9 Crystal structure of the Mcl-1:Bim BH3 complex Deposited 2006-10-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
209–327（119 aa）
Fragment：residues 171-208 and residues 209-327
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | ZN ZINC ION × 7 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.75；298 K；0.2M zinc acetate, 0.2M imidazole, 2mM TCEP, pH 5.75, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.55 Å R-free 0.203 |
| 2NL9 Crystal structure of the Mcl-1:Bim BH3 complex Deposited 2006-10-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Insufficient information Heteromer；Protein × 8 PDB declaration: octameric |
Chain A
209–327（119 aa）
Fragment：residues 171-208 and residues 209-327
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | ZN ZINC ION × 28 CL CHLORIDE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.75；298 K；0.2M zinc acetate, 0.2M imidazole, 2mM TCEP, pH 5.75, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.55 Å R-free 0.203 |
| 2NL9 Crystal structure of the Mcl-1:Bim BH3 complex Deposited 2006-10-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Insufficient information Heteromer；Protein × 8 PDB declaration: octameric |
Chain A
209–327（119 aa）
Fragment：residues 171-208 and residues 209-327
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | ZN ZINC ION × 28 CL CHLORIDE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.75；298 K；0.2M zinc acetate, 0.2M imidazole, 2mM TCEP, pH 5.75, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.55 Å R-free 0.203 |
| 2NLA Crystal structure of the Mcl-1:mNoxaB BH3 complex Deposited 2006-10-19 | Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
209–327（119 aa）
Fragment：residues 171-208 and residues 209-327
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；12% PEG 4K, 4% isopropanol, 5% dioxane, 0.1M tris-HCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.80 Å R-free 0.291 |
| 2PQK X-ray crystal structure of human Mcl-1 in complex with Bim BH3 Deposited 2007-05-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–327（156 aa）
Fragment：residues 172-327
|
Not recorded | ZN ZINC ION × 3 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.2M zinc acetate, 0.1M imidazole, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.229 |
| 2PQK X-ray crystal structure of human Mcl-1 in complex with Bim BH3 Deposited 2007-05-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric |
Chain A
172–327（156 aa）
Fragment：residues 172-327
|
Not recorded | ZN ZINC ION × 12 NA SODIUM ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.2M zinc acetate, 0.1M imidazole, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.229 |
| 2PQK X-ray crystal structure of human Mcl-1 in complex with Bim BH3 Deposited 2007-05-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric |
Chain A
172–327（156 aa）
Fragment：residues 172-327
|
Not recorded | ZN ZINC ION × 12 NA SODIUM ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.2M zinc acetate, 0.1M imidazole, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.229 |
| 2PQK X-ray crystal structure of human Mcl-1 in complex with Bim BH3 Deposited 2007-05-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
172–327（156 aa）
Fragment：residues 172-327
|
Not recorded | ZN ZINC ION × 6 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.2M zinc acetate, 0.1M imidazole, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.229 |
| 2PQK X-ray crystal structure of human Mcl-1 in complex with Bim BH3 Deposited 2007-05-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
172–327（156 aa）
Fragment：residues 172-327
|
Not recorded | ZN ZINC ION × 6 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.2M zinc acetate, 0.1M imidazole, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.229 |
| 2PQK X-ray crystal structure of human Mcl-1 in complex with Bim BH3 Deposited 2007-05-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–327（156 aa）
Fragment：residues 172-327
|
Not recorded | ZN ZINC ION × 3 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.2M zinc acetate, 0.1M imidazole, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.229 |
| 3D7V Crystal structure of Mcl-1 in complex with an Mcl-1 selective BH3 ligand Deposited 2008-05-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
209–327（119 aa）
Fragment：Bcl-2 like domain, Myeloid Cell Leukemia 1
|
Not recorded | ZN ZINC ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.75；298 K；0.2M Zinc Acetate, 0.2M Imidazole, pH 5.75, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.03 Å R-free 0.241 |
| 3IO9 BimL12Y in complex with Mcl-1 Deposited 2009-08-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
209–327（119 aa）
Fragment：Fusion protein of mouse Mcl-1 residues 152-189 and human Mcl-1 residues 209-327
|
Not recorded | ZN ZINC ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.75；298 K；0.15M zinc acetate, 0.15 M imidizole, pH 5.75, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.40 Å R-free 0.251 |
| 3KJ0 Mcl-1 in complex with Bim BH3 mutant I2dY Deposited 2009-11-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–327（156 aa）
Fragment：(UNP 172-326)
|
Not recorded | TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；0.1 M Tris, 45% MPD, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.70 Å R-free 0.224 |
| 3KJ1 Mcl-1 in complex with Bim BH3 mutant I2dA Deposited 2009-11-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–327（156 aa）
Fragment：(UNP 172-322)
|
Not recorded | ZN ZINC ION × 5 ACT ACETATE ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.1 M Imidazole, 0.2 M Zinc Acetate, 16% PEG 400, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.95 Å R-free 0.213 |
| 3KJ1 Mcl-1 in complex with Bim BH3 mutant I2dA Deposited 2009-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric |
Chain A
172–327（156 aa）
Fragment：(UNP 172-322)
|
Not recorded | ZN ZINC ION × 20 ACT ACETATE ION × 4 CL CHLORIDE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.1 M Imidazole, 0.2 M Zinc Acetate, 16% PEG 400, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.95 Å R-free 0.213 |
| 3KJ2 Mcl-1 in complex with Bim BH3 mutant F4aE Deposited 2009-11-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–327（156 aa）
Fragment：(UNP 172-322)
|
Not recorded | ZN ZINC ION × 4 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.1 M Imidazole, 0.2 M Zinc Acetate, 2% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.35 Å R-free 0.247 |
| 3KJ2 Mcl-1 in complex with Bim BH3 mutant F4aE Deposited 2009-11-02 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric |
Chain A
172–327（156 aa）
Fragment：(UNP 172-322)
|
Not recorded | ZN ZINC ION × 16 ACT ACETATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.1 M Imidazole, 0.2 M Zinc Acetate, 2% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.35 Å R-free 0.247 |
| 3KZ0 MCL-1 complex with MCL-1-specific selected peptide Deposited 2009-12-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–327（156 aa）
Fragment：human MCL-1
|
Not recorded | ZN ZINC ION × 3 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；0.2 M zinc sulfate, 0.1 M imidazole, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.35 Å R-free 0.270 |
| 3KZ0 MCL-1 complex with MCL-1-specific selected peptide Deposited 2009-12-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
172–327（156 aa）
Fragment：human MCL-1
|
Not recorded | ZN ZINC ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；0.2 M zinc sulfate, 0.1 M imidazole, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.35 Å R-free 0.270 |
| 3MK8 The MCL-1 BH3 Helix is an Exclusive MCL-1 Inhibitor and Apoptosis Sensitizer Deposited 2010-04-14 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
172–327（156 aa）
Fragment：MCL-1, residues 172-327
Chain B
208–228（21 aa）
Fragment：MCL-1, residues 208-228
|
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, SITTING DROP；pH 6.5；298 K；PEG MME 2000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 2.32 Å R-free 0.275 |
| 3PK1 Crystal structure of Mcl-1 in complex with the BaxBH3 domain Deposited 2010-11-11 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
174–326（153 aa）
Fragment：Mcl-1 Bcl-2 like region, UNP residues 174-326
|
Not recorded | CD CADMIUM ION × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；1M Sodium Acetate, 0.1M Hepes, 25mM Cadmium Sulfate, 5mM TCEP, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.49 Å R-free 0.245 |
| 3PK1 Crystal structure of Mcl-1 in complex with the BaxBH3 domain Deposited 2010-11-11 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
174–326（153 aa）
Fragment：Mcl-1 Bcl-2 like region, UNP residues 174-326
|
Not recorded | CD CADMIUM ION × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；1M Sodium Acetate, 0.1M Hepes, 25mM Cadmium Sulfate, 5mM TCEP, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.49 Å R-free 0.245 |
| 3TWU Crystal structure of ARC4 from human Tankyrase 2 in complex with peptide from human MCL1 Deposited 2011-09-22 | Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
73–88（16 aa）
Fragment：UNP residues 73-88
|
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 6.5；293 K；0.1 M HEPES-NaOH pH 6.5, 0.2 M NaOAc, 35% PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.80 Å R-free 0.228 |
| 3WIX Crystal structure of Mcl-1 in complex with compound 4 Deposited 2013-09-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
172–327（156 aa）
Fragment：UNP RESIDUES 172-327
|
Not recorded | LC3 7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.1M Tris pH 8.0, 0.2M sodium isothiocyanate, 20% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.90 Å R-free 0.291 |
| 3WIX Crystal structure of Mcl-1 in complex with compound 4 Deposited 2013-09-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
172–327（156 aa）
Fragment：UNP RESIDUES 172-327
|
Not recorded | LC3 7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.1M Tris pH 8.0, 0.2M sodium isothiocyanate, 20% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.90 Å R-free 0.291 |
| 3WIX Crystal structure of Mcl-1 in complex with compound 4 Deposited 2013-09-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
172–327（156 aa）
Fragment：UNP RESIDUES 172-327
|
Not recorded | LC3 7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.1M Tris pH 8.0, 0.2M sodium isothiocyanate, 20% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.90 Å R-free 0.291 |
| 3WIX Crystal structure of Mcl-1 in complex with compound 4 Deposited 2013-09-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
172–327（156 aa）
Fragment：UNP RESIDUES 172-327
|
Not recorded | LC3 7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.1M Tris pH 8.0, 0.2M sodium isothiocyanate, 20% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.90 Å R-free 0.291 |
| 3WIY Crystal structure of Mcl-1 in complex with compound 10 Deposited 2013-09-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
172–327（156 aa）
Fragment：UNP RESIDUES 172-327
|
Not recorded | LC6 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M Bis-tris pH 6.5, 22% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.15 Å R-free 0.283 |
| 3WIY Crystal structure of Mcl-1 in complex with compound 10 Deposited 2013-09-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
172–327（156 aa）
Fragment：UNP RESIDUES 172-327
|
Not recorded | LC6 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M Bis-tris pH 6.5, 22% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.15 Å R-free 0.283 |
| 3WIY Crystal structure of Mcl-1 in complex with compound 10 Deposited 2013-09-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
172–327（156 aa）
Fragment：UNP RESIDUES 172-327
|
Not recorded | LC6 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M Bis-tris pH 6.5, 22% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.15 Å R-free 0.283 |
| 3WIY Crystal structure of Mcl-1 in complex with compound 10 Deposited 2013-09-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
172–327（156 aa）
Fragment：UNP RESIDUES 172-327
|
Not recorded | LC6 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M Bis-tris pH 6.5, 22% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.15 Å R-free 0.283 |
| 3WIY Crystal structure of Mcl-1 in complex with compound 10 Deposited 2013-09-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
172–327（156 aa）
Fragment：UNP RESIDUES 172-327
|
Not recorded | LC6 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M Bis-tris pH 6.5, 22% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.15 Å R-free 0.283 |
| 3WIY Crystal structure of Mcl-1 in complex with compound 10 Deposited 2013-09-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
172–327（156 aa）
Fragment：UNP RESIDUES 172-327
|
Not recorded | LC6 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M Bis-tris pH 6.5, 22% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.15 Å R-free 0.283 |
| 4BPI Mcl-1 bound to alpha beta Puma BH3 peptide 2 Deposited 2013-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
209–327（119 aa）
Fragment：FUSION PROTEIN OF MOUSE MCL-1, RESIDUES 152-189 AND HUMAN MCL-1, RESIDUES 209-327
|
Not recorded | CD CADMIUM ION × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；0.1M HEPES, PH7.5 1M SODIUM ACETATE, 0.05M CADMIUM SULPHATE
|
Resolution 1.98 Å R-free 0.243 |
| 4BPJ Mcl-1 bound to alpha beta Puma BH3 peptide 3 Deposited 2013-05-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
209–327（119 aa）
Fragment：FUSION PROTEIN OF MOUSE MCL-1, RESIDUES 152-189 AND HUMAN MCL-1 RESIDUES, 209-327
|
Not recorded | ZN ZINC ION × 10 CL CHLORIDE ION × 8 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；0.2M IMADAZOLE, PH7.0 0.2M ZINC ACETATE
|
Resolution 1.60 Å R-free 0.230 |
| 4HW2 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
172–323（152 aa）
|
Not recorded | 19H 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid × 1 PGE TRIETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.80 Å R-free 0.245 |
| 4HW2 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
172–323（152 aa）
|
Not recorded | 19H 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid × 1 PGE TRIETHYLENE GLYCOL × 2 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.80 Å R-free 0.245 |
| 4HW2 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
172–323（152 aa）
|
Not recorded | 19H 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.80 Å R-free 0.245 |
| 4HW2 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
172–323（152 aa）
|
Not recorded | 19H 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.80 Å R-free 0.245 |
| 4HW2 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
172–323（152 aa）
|
Not recorded | 19H 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.80 Å R-free 0.245 |
| 4HW2 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
172–323（152 aa）
|
Not recorded | 19H 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.80 Å R-free 0.245 |
| 4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
172–323（152 aa）
|
Not recorded | 19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.40 Å R-free 0.263 |
| 4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 10 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain J
172–323（152 aa）
|
Not recorded | 19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.40 Å R-free 0.263 |
| 4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 11 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain K
172–323（152 aa）
|
Not recorded | 19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.40 Å R-free 0.263 |
| 4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 12 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain L
172–323（152 aa）
|
Not recorded | 19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.40 Å R-free 0.263 |
| 4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
172–323（152 aa）
|
Not recorded | 19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.40 Å R-free 0.263 |
| 4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
172–323（152 aa）
|
Not recorded | 19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.40 Å R-free 0.263 |
| 4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
172–323（152 aa）
|
Not recorded | 19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.40 Å R-free 0.263 |
| 4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
172–323（152 aa）
|
Not recorded | 19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.40 Å R-free 0.263 |
| 4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
172–323（152 aa）
|
Not recorded | 19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.40 Å R-free 0.263 |
| 4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain G
172–323（152 aa）
|
Not recorded | 19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.40 Å R-free 0.263 |
| 4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain H
172–323（152 aa）
|
Not recorded | 19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.40 Å R-free 0.263 |
| 4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 9 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain I
172–323（152 aa）
|
Not recorded | 19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.40 Å R-free 0.263 |
| 4HW4 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–327（156 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；25% PEG3350, 0.2M NaCl, 0.1M Bis-Tris, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.53 Å R-free 0.184 |
| 4HW4 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
172–327（156 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；25% PEG3350, 0.2M NaCl, 0.1M Bis-Tris, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.53 Å R-free 0.184 |
| 4OQ5 Crystal Structure of Human MCL-1 Bound to Inhibitor 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid Deposited 2014-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
174–326（153 aa）
Fragment：UNP residues 174-326
|
Not recorded | 2UU 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；0.2 M ammonium sulfate, 0.1 M MES, 30% w/v PEG5000 MME, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.86 Å R-free 0.239 |
| 4OQ5 Crystal Structure of Human MCL-1 Bound to Inhibitor 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid Deposited 2014-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
174–326（153 aa）
Fragment：UNP residues 174-326
|
Not recorded | 2UU 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；0.2 M ammonium sulfate, 0.1 M MES, 30% w/v PEG5000 MME, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.86 Å R-free 0.239 |
| 4OQ5 Crystal Structure of Human MCL-1 Bound to Inhibitor 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid Deposited 2014-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
174–326（153 aa）
Fragment：UNP residues 174-326
|
Not recorded | 2UU 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；0.2 M ammonium sulfate, 0.1 M MES, 30% w/v PEG5000 MME, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.86 Å R-free 0.239 |
| 4OQ5 Crystal Structure of Human MCL-1 Bound to Inhibitor 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid Deposited 2014-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
174–326（153 aa）
Fragment：UNP residues 174-326
|
Not recorded | 2UU 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；0.2 M ammonium sulfate, 0.1 M MES, 30% w/v PEG5000 MME, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.86 Å R-free 0.239 |
| 4OQ5 Crystal Structure of Human MCL-1 Bound to Inhibitor 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid Deposited 2014-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
174–326（153 aa）
Fragment：UNP residues 174-326
|
Not recorded | 2UU 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；0.2 M ammonium sulfate, 0.1 M MES, 30% w/v PEG5000 MME, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.86 Å R-free 0.239 |
| 4OQ5 Crystal Structure of Human MCL-1 Bound to Inhibitor 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid Deposited 2014-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
174–326（153 aa）
Fragment：UNP residues 174-326
|
Not recorded | 2UU 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；0.2 M ammonium sulfate, 0.1 M MES, 30% w/v PEG5000 MME, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.86 Å R-free 0.239 |
| 4OQ6 Crystal Structure of Human MCL-1 Bound to Inhibitor 4-hydroxy-4'-propylbiphenyl-3-carboxylic acid Deposited 2014-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
174–326（153 aa）
|
Not recorded | 2UV 4-hydroxy-4'-propylbiphenyl-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；VAPOR DIFFUSION, SITTING DROP
|
Resolution 1.81 Å R-free 0.230 |
| 4OQ6 Crystal Structure of Human MCL-1 Bound to Inhibitor 4-hydroxy-4'-propylbiphenyl-3-carboxylic acid Deposited 2014-02-07 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
174–326（153 aa）
|
Not recorded | 2UV 4-hydroxy-4'-propylbiphenyl-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；VAPOR DIFFUSION, SITTING DROP
|
Resolution 1.81 Å R-free 0.230 |
| 4WGI A Single Diastereomer of a Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1) Deposited 2014-09-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
Fragment：unp residues 27-392,unp residues 173-291
|
Mutation：K194A, K197A, R201A | 3M6 (2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid × 1 MG MAGNESIUM ION × 1 FMT FORMIC ACID × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；10 MG/ML MBP-MCL1 VCID 9272, 200MM MG FORMATE, 20% PEG3350, 0.5M BRD-0611, 1MM MALTOSE, CRYOPROTECTANT 20% ETHYLENE GLYCOL
|
Resolution 1.85 Å R-free 0.213 |
| 4WMR STRUCTURE OF MCL1 BOUND TO BRD inhibitor ligand 1 AT 1.7A Deposited 2014-10-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Not recorded | ZN ZINC ION × 3 865 7-[2-(1H-imidazol-1-yl)-4-methylpyridin-3-yl]-3-[3-(naphthalen-1-yloxy)propyl]-1-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid × 1 POP PYROPHOSPHATE 2- × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；10 mg/ml MCL1, 16% PEG8000, 20% GLYCEROL, 40MM KH2PO4, 2MM ligand 1, 2MM ZINC CHLORIDE, 9.98 MG/ML MCL1
|
Resolution 1.70 Å R-free 0.206 |
| 4WMR STRUCTURE OF MCL1 BOUND TO BRD inhibitor ligand 1 AT 1.7A Deposited 2014-10-09 | 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 A
173–321（149 aa）
|
Not recorded | ZN ZINC ION × 6 865 7-[2-(1H-imidazol-1-yl)-4-methylpyridin-3-yl]-3-[3-(naphthalen-1-yloxy)propyl]-1-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid × 2 POP PYROPHOSPHATE 2- × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；10 mg/ml MCL1, 16% PEG8000, 20% GLYCEROL, 40MM KH2PO4, 2MM ligand 1, 2MM ZINC CHLORIDE, 9.98 MG/ML MCL1
|
Resolution 1.70 Å R-free 0.206 |
| 4WMR STRUCTURE OF MCL1 BOUND TO BRD inhibitor ligand 1 AT 1.7A Deposited 2014-10-09 | Different construct 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
173–321（149 aa）
|
Not recorded | ZN ZINC ION × 6 865 7-[2-(1H-imidazol-1-yl)-4-methylpyridin-3-yl]-3-[3-(naphthalen-1-yloxy)propyl]-1-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid × 2 POP PYROPHOSPHATE 2- × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；10 mg/ml MCL1, 16% PEG8000, 20% GLYCEROL, 40MM KH2PO4, 2MM ligand 1, 2MM ZINC CHLORIDE, 9.98 MG/ML MCL1
|
Resolution 1.70 Å R-free 0.206 |
| 4WMS STRUCTURE OF APO MBP-MCL1 AT 1.9A Deposited 2014-10-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
174–321（148 aa）
Fragment：UNP P0AEX9 residues 27-392,UNP Q07820 residues 174-321
|
Mutation：K194A, K197A, R201A | MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 2 FMT FORMIC ACID × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；10 MG/ML MBP-MCL1 VCID 9272, 200MM MG FORMATE, 20% PEG3350, 1MM MALTOSE, CRYOPROTECTANT 20%
|
Resolution 1.90 Å R-free 0.214 |
| 4WMT STRUCTURE OF MBP-MCL1 BOUND TO ligand 1 AT 2.35A Deposited 2014-10-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
174–321（148 aa）
Fragment：UNP P0AEX9 residues 27-392,UNP Q07820 residues 174-321
|
Mutation：K194A, K197A, R201A | 865 7-[2-(1H-imidazol-1-yl)-4-methylpyridin-3-yl]-3-[3-(naphthalen-1-yloxy)propyl]-1-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid × 1 EDO 1,2-ETHANEDIOL × 1 FMT FORMIC ACID × 11 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；10 MG/ML MBP-MCL1, 200MM MG FORMATE, 20% PEG3350, 1MM MALTOSE, 2MM ligand
|
Resolution 2.35 Å R-free 0.215 |
| 4WMU STRUCTURE OF MBP-MCL1 BOUND TO ligand 2 AT 1.55A Deposited 2014-10-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
174–321（148 aa）
Fragment：UNP P0AEX9 residues 27-392,UNP Q07820 residues 174-321
|
Mutation：K194A, K197A, R201A | 19H 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid × 1 MG MAGNESIUM ION × 2 FMT FORMIC ACID × 13 NA SODIUM ION × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；10 MG/ML MBP-MCL1, 200MM MG FORMATE, 20% PEG3350, 1MM MALTOSE, 1MM ligand 2
|
Resolution 1.55 Å R-free 0.190 |
| 4WMV STRUCTURE OF MBP-MCL1 BOUND TO ligand 4 AT 2.4A Deposited 2014-10-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
174–321（148 aa）
|
Mutation：K194A, K197A, R201A | CL CHLORIDE ION × 1 MG MAGNESIUM ION × 1 3R4 3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；10 MG/ML MBP-MCL1, 200MM MG FORMATE, 20% PEG3350, 1MM MALTOSE, CRYOPROTECTANT 20% ethylene glycol, SOAKED IN 10MM ligand for 2 DAYS
|
Resolution 2.40 Å R-free 0.253 |
| 4WMW The structure of MBP-MCL1 bound to ligand 5 at 1.9A Deposited 2014-10-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
174–321（148 aa）
|
Mutation：K194A, K197A, R201A | MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 2 FMT FORMIC ACID × 7 3R6 2-hydroxy-5-(methylsulfanyl)benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；10 MG/ML MBP-MCL1 VCID 9272, 200MM MG FORMATE, 20% PEG3350, 1MM MALTOSE, 2MM ligand 5, CRYOPROTECTANT 20% ETHYLENE GLYCOL, PH 7.0
|
Resolution 1.90 Å R-free 0.214 |
| 4WMX The structure of MBP-MCL1 bound to ligand 6 at 2.0A Deposited 2014-10-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
174–321（148 aa）
Fragment：UNP P0AEX9 residues 27-392,UNP Q07820 residues 174-321
|
Mutation：K194A, K197A, R201A | 3R7 4-ethenyl-2-[(phenylsulfonyl)amino]benzoic acid × 1 FMT FORMIC ACID × 10 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；10 MG/ML MBP-MCL1, 200MM MG FORMATE, 20% PEG3350, 1MM MALTOSE, 2MM ligand 6, CRYOPROTECTANT 20% ETHYLENE GLYCOL, PH 7.0
|
Resolution 2.00 Å R-free 0.217 |
| 4ZBF Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
172–327（156 aa）
Fragment：unp residues 172-327
|
Not recorded | 4M7 (1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；291 K；PEG 3350, magnesium chloride, Bis-Tris
|
Resolution 2.20 Å R-free 0.232 |
| 4ZBF Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 10 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain I
172–327（156 aa）
Fragment：unp residues 172-327
|
Not recorded | 4M7 (1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；291 K；PEG 3350, magnesium chloride, Bis-Tris
|
Resolution 2.20 Å R-free 0.232 |
| 4ZBF Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 11 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain J
172–327（156 aa）
Fragment：unp residues 172-327
|
Not recorded | 4M7 (1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；291 K；PEG 3350, magnesium chloride, Bis-Tris
|
Resolution 2.20 Å R-free 0.232 |
| 4ZBF Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 12 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain K
172–327（156 aa）
Fragment：unp residues 172-327
|
Not recorded | 4M7 (1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；291 K；PEG 3350, magnesium chloride, Bis-Tris
|
Resolution 2.20 Å R-free 0.232 |
| 4ZBF Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 13 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain L
172–327（156 aa）
Fragment：unp residues 172-327
|
Not recorded | 4M7 (1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；291 K；PEG 3350, magnesium chloride, Bis-Tris
|
Resolution 2.20 Å R-free 0.232 |
| 4ZBF Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
172–327（156 aa）
Fragment：unp residues 172-327
|
Not recorded | 4M7 (1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；291 K；PEG 3350, magnesium chloride, Bis-Tris
|
Resolution 2.20 Å R-free 0.232 |
| 4ZBF Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
172–327（156 aa）
Fragment：unp residues 172-327
|
Not recorded | 4M7 (1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；291 K；PEG 3350, magnesium chloride, Bis-Tris
|
Resolution 2.20 Å R-free 0.232 |
| 4ZBF Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
172–327（156 aa）
Fragment：unp residues 172-327
|
Not recorded | 4M7 (1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；291 K；PEG 3350, magnesium chloride, Bis-Tris
|
Resolution 2.20 Å R-free 0.232 |
| 4ZBF Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
172–327（156 aa）
Fragment：unp residues 172-327
|
Not recorded | 4M7 (1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；291 K；PEG 3350, magnesium chloride, Bis-Tris
|
Resolution 2.20 Å R-free 0.232 |
| 4ZBF Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
172–327（156 aa）
Fragment：unp residues 172-327
|
Not recorded | 4M7 (1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；291 K；PEG 3350, magnesium chloride, Bis-Tris
|
Resolution 2.20 Å R-free 0.232 |
| 4ZBF Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
172–327（156 aa）
Fragment：unp residues 172-327
|
Not recorded | 4M7 (1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；291 K；PEG 3350, magnesium chloride, Bis-Tris
|
Resolution 2.20 Å R-free 0.232 |
| 4ZBF Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain G
172–327（156 aa）
Fragment：unp residues 172-327
|
Not recorded | 4M7 (1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；291 K；PEG 3350, magnesium chloride, Bis-Tris
|
Resolution 2.20 Å R-free 0.232 |
| 4ZBF Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 9 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain H
172–327（156 aa）
Fragment：unp residues 172-327
|
Not recorded | 4M7 (1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；291 K；PEG 3350, magnesium chloride, Bis-Tris
|
Resolution 2.20 Å R-free 0.232 |
| 4ZBI Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
172–327（156 aa）
|
Not recorded | 4M6 1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；PEG3350, magnesium chloride, Bis-Tris
|
Resolution 2.50 Å R-free 0.239 |
| 4ZBI Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 10 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain J
172–327（156 aa）
|
Not recorded | 4M6 1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；PEG3350, magnesium chloride, Bis-Tris
|
Resolution 2.50 Å R-free 0.239 |
| 4ZBI Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 11 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain K
172–327（156 aa）
|
Not recorded | 4M6 1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；PEG3350, magnesium chloride, Bis-Tris
|
Resolution 2.50 Å R-free 0.239 |
| 4ZBI Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 12 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain L
172–327（156 aa）
|
Not recorded | 4M6 1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；PEG3350, magnesium chloride, Bis-Tris
|
Resolution 2.50 Å R-free 0.239 |
| 4ZBI Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
172–327（156 aa）
|
Not recorded | 4M6 1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；PEG3350, magnesium chloride, Bis-Tris
|
Resolution 2.50 Å R-free 0.239 |
| 4ZBI Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
172–327（156 aa）
|
Not recorded | 4M6 1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；PEG3350, magnesium chloride, Bis-Tris
|
Resolution 2.50 Å R-free 0.239 |
| 4ZBI Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
172–327（156 aa）
|
Not recorded | 4M6 1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；PEG3350, magnesium chloride, Bis-Tris
|
Resolution 2.50 Å R-free 0.239 |
| 4ZBI Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
172–327（156 aa）
|
Not recorded | 4M6 1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；PEG3350, magnesium chloride, Bis-Tris
|
Resolution 2.50 Å R-free 0.239 |
| 4ZBI Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
172–327（156 aa）
|
Not recorded | 4M6 1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；PEG3350, magnesium chloride, Bis-Tris
|
Resolution 2.50 Å R-free 0.239 |
| 4ZBI Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain G
172–327（156 aa）
|
Not recorded | 4M6 1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；PEG3350, magnesium chloride, Bis-Tris
|
Resolution 2.50 Å R-free 0.239 |
| 4ZBI Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain H
172–327（156 aa）
|
Not recorded | 4M6 1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；PEG3350, magnesium chloride, Bis-Tris
|
Resolution 2.50 Å R-free 0.239 |
| 4ZBI Mcl-1 complexed with small molecules Deposited 2015-04-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 9 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain I
172–327（156 aa）
|
Not recorded | 4M6 1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；PEG3350, magnesium chloride, Bis-Tris
|
Resolution 2.50 Å R-free 0.239 |
| 5C3F Crystal structure of Mcl-1 bound to BID-MM Deposited 2015-06-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
173–327（155 aa）
|
Not recorded | GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；18% PEG 20000, 0.1 M TRIS pH 8.0
|
Resolution 1.43 Å R-free 0.176 |
| 5FC4 Mcl-1 complexed with small molecule inhibitor Deposited 2015-12-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
172–320（149 aa）
Fragment：unp residues 172-320
|
Not recorded | 5WL 6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxamide × 2 5WK 2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；292 K；PEG 3350, magnesium chloride, Bis-Tris
|
Resolution 1.50 Å R-free 0.196 |
| 5FDO Mcl-1 complexed with small molecule inhibitor Deposited 2015-12-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
172–320（149 aa）
Fragment：unp residues 172-320
|
Not recorded | 5X2 3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；292 K；PEG 3350, BIS-TRIS, magnesium chloride
|
Resolution 2.80 Å R-free 0.291 |
| 5FDO Mcl-1 complexed with small molecule inhibitor Deposited 2015-12-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
172–320（149 aa）
Fragment：unp residues 172-320
|
Not recorded | 5X2 3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；292 K；PEG 3350, BIS-TRIS, magnesium chloride
|
Resolution 2.80 Å R-free 0.291 |
| 5FDO Mcl-1 complexed with small molecule inhibitor Deposited 2015-12-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
172–320（149 aa）
Fragment：unp residues 172-320
|
Not recorded | 5X2 3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；292 K；PEG 3350, BIS-TRIS, magnesium chloride
|
Resolution 2.80 Å R-free 0.291 |
| 5FDO Mcl-1 complexed with small molecule inhibitor Deposited 2015-12-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
172–320（149 aa）
Fragment：unp residues 172-320
|
Not recorded | 5X2 3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；292 K；PEG 3350, BIS-TRIS, magnesium chloride
|
Resolution 2.80 Å R-free 0.291 |
| 5FDR Mcl-1 complexed with small molecule inhibitor Deposited 2015-12-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
172–327（156 aa）
|
Not recorded | 5X3 5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；292 K；PEG 3350, Bis-Tris, magnesium chloride
|
Resolution 2.60 Å R-free 0.283 |
| 5FDR Mcl-1 complexed with small molecule inhibitor Deposited 2015-12-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
172–327（156 aa）
|
Not recorded | 5X3 5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；292 K；PEG 3350, Bis-Tris, magnesium chloride
|
Resolution 2.60 Å R-free 0.283 |
| 5FDR Mcl-1 complexed with small molecule inhibitor Deposited 2015-12-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
172–327（156 aa）
|
Not recorded | 5X3 5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；292 K；PEG 3350, Bis-Tris, magnesium chloride
|
Resolution 2.60 Å R-free 0.283 |
| 5FDR Mcl-1 complexed with small molecule inhibitor Deposited 2015-12-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
172–327（156 aa）
|
Not recorded | 5X3 5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；292 K；PEG 3350, Bis-Tris, magnesium chloride
|
Resolution 2.60 Å R-free 0.283 |
| 5IEZ Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) inhibitors using Structure-Based Design Deposited 2016-02-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
172–327（156 aa）
Fragment：unp residues 172-327
|
Not recorded | 6AL 3-({6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl}amino)benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.6；292 K；PEG 3350, magnesium chloride, Bis-Tris
|
Resolution 2.60 Å R-free 0.277 |
| 5IEZ Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) inhibitors using Structure-Based Design Deposited 2016-02-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
172–327（156 aa）
Fragment：unp residues 172-327
|
Not recorded | 6AL 3-({6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl}amino)benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.6；292 K；PEG 3350, magnesium chloride, Bis-Tris
|
Resolution 2.60 Å R-free 0.277 |
| 5IEZ Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) inhibitors using Structure-Based Design Deposited 2016-02-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
172–327（156 aa）
Fragment：unp residues 172-327
|
Not recorded | 6AL 3-({6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl}amino)benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.6；292 K；PEG 3350, magnesium chloride, Bis-Tris
|
Resolution 2.60 Å R-free 0.277 |
| 5IEZ Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) inhibitors using Structure-Based Design Deposited 2016-02-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
172–327（156 aa）
Fragment：unp residues 172-327
|
Not recorded | 6AL 3-({6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl}amino)benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.6；292 K；PEG 3350, magnesium chloride, Bis-Tris
|
Resolution 2.60 Å R-free 0.277 |
| 5IF4 Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) inhibitors using Structure-Based Design Deposited 2016-02-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
172–327（156 aa）
Fragment：unp residues 172-327
|
Not recorded | 6AK 4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；292 K；PEG 3350, Bis-Tris, Magnesium chloride
|
Resolution 2.39 Å R-free 0.218 |
| 5IF4 Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) inhibitors using Structure-Based Design Deposited 2016-02-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
172–327（156 aa）
Fragment：unp residues 172-327
|
Not recorded | 6AK 4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；292 K；PEG 3350, Bis-Tris, Magnesium chloride
|
Resolution 2.39 Å R-free 0.218 |
| 5JSB Crystal structure of Mcl1-inhibitor complex Deposited 2016-05-07 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–350（179 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 9.5；298 K；1.27 M sodium citrate, CAPS pH 10.5 or
CHES pH 9.5
|
Resolution 2.74 Å R-free 0.230 |
| 5JSB Crystal structure of Mcl1-inhibitor complex Deposited 2016-05-07 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
172–350（179 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 9.5；298 K；1.27 M sodium citrate, CAPS pH 10.5 or
CHES pH 9.5
|
Resolution 2.74 Å R-free 0.230 |
| 5JSB Crystal structure of Mcl1-inhibitor complex Deposited 2016-05-07 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
172–350（179 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 9.5；298 K；1.27 M sodium citrate, CAPS pH 10.5 or
CHES pH 9.5
|
Resolution 2.74 Å R-free 0.230 |
| 5JSB Crystal structure of Mcl1-inhibitor complex Deposited 2016-05-07 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain G
172–350（179 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 9.5；298 K；1.27 M sodium citrate, CAPS pH 10.5 or
CHES pH 9.5
|
Resolution 2.74 Å R-free 0.230 |
| 5JSB Crystal structure of Mcl1-inhibitor complex Deposited 2016-05-07 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 5 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain I
172–350（179 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 9.5；298 K；1.27 M sodium citrate, CAPS pH 10.5 or
CHES pH 9.5
|
Resolution 2.74 Å R-free 0.230 |
| 5JSB Crystal structure of Mcl1-inhibitor complex Deposited 2016-05-07 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 6 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain K
172–350（179 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 9.5；298 K；1.27 M sodium citrate, CAPS pH 10.5 or
CHES pH 9.5
|
Resolution 2.74 Å R-free 0.230 |
| 5LOF Crystal structure of the MBP-MCL1 complex with highly selective and potent inhibitor of MCL1 Deposited 2016-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Mutation：K194A, K197A, R201A,K194A, K197A, R201A | 70R (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-[2,2,2-tris(fluoranyl)ethyl]pyrazol-3-yl]methoxy]phenyl]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；284 K；25% PEG3350, 0.2M Magnesium Formate, 1mM Maltose
|
Resolution 2.20 Å R-free 0.235 |
| 5MES MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 29 Deposited 2016-11-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
241–327（87 aa）
|
Not recorded | 7LT (5~{R},13~{S},17~{S})-5-[[4-chloranyl-3-(2-phenylethyl)phenyl]methyl]-13-[(4-chlorophenyl)methyl]-8-methyl-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20(25),21,23-triene-3,7,15,26-tetrone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG 8K 10%w/v, PEG 1500 10%w/v
|
Resolution 2.24 Å R-free 0.230 |
| 5MEV MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 21 Deposited 2016-11-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
241–327（87 aa）
|
Not recorded | 7LW (5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG 8K 10%w/v, PEG 1500 10%w/v
|
Resolution 2.94 Å R-free 0.302 |
| 5UUM Human Mcl-1 in complex with a Bfl-1-specific selected peptide Deposited 2017-02-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–325（154 aa）
Fragment：UNP residues 172-325
|
Not recorded | ZN ZINC ION × 4 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；0.2 M zinc sulfate, 0.1 M imidazole (pH 6.5), and 3% 6-aminohexanoic acid
|
Resolution 2.35 Å R-free 0.251 |
| 5UUM Human Mcl-1 in complex with a Bfl-1-specific selected peptide Deposited 2017-02-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
172–325（154 aa）
Fragment：UNP residues 172-325
|
Not recorded | ZN ZINC ION × 4 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；0.2 M zinc sulfate, 0.1 M imidazole (pH 6.5), and 3% 6-aminohexanoic acid
|
Resolution 2.35 Å R-free 0.251 |
| 5VKC Crystal structure of MCL-1 in complex with a BIM competitive inhibitor Deposited 2017-04-21 | 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
174–326（153 aa）
Chain B
174–326（153 aa）
|
Not recorded | 9EA 7-(3-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-1,5-dimethyl-1H-pyrazol-4-yl)-3-{3-[(naphthalen-1-yl)oxy]propyl}-1-[(pyridin-3-yl)methyl]-1H-indole-2-carboxylic acid × 2 ZN ZINC ION × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.8；277 K；7%(w/v) PEG 8000, 0.1M Tris-HCl, pH 8.8, 0.2M zinc acetate
|
Resolution 2.31 Å R-free 0.222 |
| 5VX2 Mcl-1 in complex with Bim-h3Pc-RT Deposited 2017-05-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
209–327（119 aa）
Fragment：UNP P97287 residues 152-189, UNP Q07820 residues 209-327
Chain C
209–327（119 aa）
Fragment：UNP P97287 residues 152-189, UNP Q07820 residues 209-327
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；281 K；20 % PEG 3000, 100 mM trisodium citrate buffered with citric acid pH 5.5
|
Resolution 1.85 Å R-free 0.210 |
| 5W89 Crystal structure of human Mcl-1 in complex with modified Bim BH3 peptide SAH-MS1-18 Deposited 2017-06-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–321（150 aa）
Fragment：UNP residues 172-321
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；300 K；Reservior: 25% PEG 3350, 50mM Tris pH 9.0, 0.2 M Ammonium acetate; Protein: 408 uM in 20 mM TRis , 10 mM TCEP, 5mM Zn2SO4
|
Resolution 1.42 Å R-free 0.185 |
| 5W8F Crystal structure of human Mcl-1 in complex with modified Bim BH3 peptide SAH-MS1-14 Deposited 2017-06-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–320（149 aa）
Fragment：UNP residues 172-320
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；300 K；Reservior : 25% PEG 3350, 50mM Tris pH 9.0, 0.2 M Ammonium acetate; Protein: 408 uM in 20 mM TRis , 10 mM TCEP, 5mM Zn2SO4
|
Resolution 1.85 Å R-free 0.289 |
| 6B4L Crystal structure of MCL-1 in complex with a BIM competitive inhibitor Deposited 2017-09-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
174–326（153 aa）
Fragment：unp residues 174-326
|
Not recorded | CJY 3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；277 K；18%(w/v)PEG 8000, 0.1M CHES pH 9.5, 4%(v/v) 2,2,2 trifluoroethanol
|
Resolution 2.25 Å R-free 0.258 |
| 6B4L Crystal structure of MCL-1 in complex with a BIM competitive inhibitor Deposited 2017-09-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
174–326（153 aa）
Fragment：unp residues 174-326
|
Not recorded | CJY 3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；277 K；18%(w/v)PEG 8000, 0.1M CHES pH 9.5, 4%(v/v) 2,2,2 trifluoroethanol
|
Resolution 2.25 Å R-free 0.258 |
| 6B4U Crystal structure of MCL-1 in complex with a BIM competitive inhibitor Deposited 2017-09-27 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
174–326（153 aa）
|
Not recorded | CN7 7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；277 K；18%(w/v)PEG 8000, 0.1M CHES pH 9.5, 4%(v/v)1,1,1,3,3,3 hexafluor-2-propanol
|
Resolution 1.95 Å R-free 0.254 |
| 6BW2 Mcl-1 complexed with small molecules Deposited 2017-12-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
172–327（156 aa）
|
Not recorded | ECY 3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}methyl)benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；20%-30% PEG 3350, Magnesium chloride, Bis-Tris
|
Resolution 2.75 Å R-free 0.262 |
| 6BW2 Mcl-1 complexed with small molecules Deposited 2017-12-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
172–327（156 aa）
|
Not recorded | ECY 3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}methyl)benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；20%-30% PEG 3350, Magnesium chloride, Bis-Tris
|
Resolution 2.75 Å R-free 0.262 |
| 6BW2 Mcl-1 complexed with small molecules Deposited 2017-12-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
172–327（156 aa）
|
Not recorded | ECY 3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}methyl)benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；20%-30% PEG 3350, Magnesium chloride, Bis-Tris
|
Resolution 2.75 Å R-free 0.262 |
| 6BW2 Mcl-1 complexed with small molecules Deposited 2017-12-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
172–327（156 aa）
|
Not recorded | ECY 3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}methyl)benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；20%-30% PEG 3350, Magnesium chloride, Bis-Tris
|
Resolution 2.75 Å R-free 0.262 |
| 6BW8 Mcl-1 complexed with small molecules Deposited 2017-12-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
172–327（156 aa）
|
Not recorded | ECM 7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；20%-30% PEG3350, Magnesium chloride, Bis-Tris
|
Resolution 2.90 Å R-free 0.251 |
| 6BW8 Mcl-1 complexed with small molecules Deposited 2017-12-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
172–327（156 aa）
|
Not recorded | ECM 7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；20%-30% PEG3350, Magnesium chloride, Bis-Tris
|
Resolution 2.90 Å R-free 0.251 |
| 6BW8 Mcl-1 complexed with small molecules Deposited 2017-12-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
172–327（156 aa）
|
Not recorded | ECM 7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；20%-30% PEG3350, Magnesium chloride, Bis-Tris
|
Resolution 2.90 Å R-free 0.251 |
| 6BW8 Mcl-1 complexed with small molecules Deposited 2017-12-14 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
172–327（156 aa）
|
Not recorded | ECM 7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；20%-30% PEG3350, Magnesium chloride, Bis-Tris
|
Resolution 2.90 Å R-free 0.251 |
| 6FS0 INDUCED MYELOID LEUKEMIA CELL DIFFERENTIATION PROTEIN FABCOMPLEX IN COMPLEX WITH AZD5991 Deposited 2018-02-18 | Different construct 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
174–324（151 aa）
|
Not recorded | E4W AZD5991 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.6；293 K；0.1M sodium acetate-HCL pH 4.6 18%W/V
PEG-8000 0.2M calcium acetate
|
Resolution 2.25 Å R-free 0.233 |
| 6FS1 MCL1 in complex with an indole acid ligand Deposited 2018-02-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
174–321（148 aa）
|
Not recorded | E4Q 7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；22% PEG MME 5K, 2% PEG 400, 0.1M MES pH 5.6
|
Resolution 1.60 Å R-free 0.226 |
| 6FS1 MCL1 in complex with an indole acid ligand Deposited 2018-02-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
174–321（148 aa）
|
Not recorded | E4Q 7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；22% PEG MME 5K, 2% PEG 400, 0.1M MES pH 5.6
|
Resolution 1.60 Å R-free 0.226 |
| 6FS2 MCL1 in complex with indole acid ligand Deposited 2018-02-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
174–325（152 aa）
|
Not recorded | E4K 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；unknown
|
Resolution 2.55 Å R-free 0.254 |
| 6FS2 MCL1 in complex with indole acid ligand Deposited 2018-02-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
174–325（152 aa）
|
Not recorded | E4K 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；unknown
|
Resolution 2.55 Å R-free 0.254 |
| 6MBD Human Mcl-1 in complex with the designed peptide dM1 Deposited 2018-08-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–324（153 aa）
|
Not recorded | ZN ZINC ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；25% PEG 3350, 50 mM BIS-Tris pH 8.5, 50 mM NH4CH3CO2
|
Resolution 1.95 Å R-free 0.240 |
| 6MBD Human Mcl-1 in complex with the designed peptide dM1 Deposited 2018-08-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
172–324（153 aa）
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；25% PEG 3350, 50 mM BIS-Tris pH 8.5, 50 mM NH4CH3CO2
|
Resolution 1.95 Å R-free 0.240 |
| 6MBE Human Mcl-1 in complex with the designed peptide dM7 Deposited 2018-08-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–323（152 aa）
|
Not recorded | CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.4 M sodium citrate pH 6.5, 0.1 M HEPES pH 7.5
|
Resolution 2.25 Å R-free 0.221 |
| 6NE5 Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors that Demonstrate in vivo Activity in Mouse Xenograft Models of Human Cancer Deposited 2018-12-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
172–328（157 aa）
|
Not recorded | KJP 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7；291 K；PEG 3350, MgCl2, Bis-Tris6.5
|
Resolution 1.85 Å R-free 0.207 |
| 6NE5 Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors that Demonstrate in vivo Activity in Mouse Xenograft Models of Human Cancer Deposited 2018-12-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
172–328（157 aa）
|
Not recorded | KJP 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7；291 K；PEG 3350, MgCl2, Bis-Tris6.5
|
Resolution 1.85 Å R-free 0.207 |
| 6NE5 Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors that Demonstrate in vivo Activity in Mouse Xenograft Models of Human Cancer Deposited 2018-12-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
172–328（157 aa）
|
Not recorded | KJP 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7；291 K；PEG 3350, MgCl2, Bis-Tris6.5
|
Resolution 1.85 Å R-free 0.207 |
| 6NE5 Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors that Demonstrate in vivo Activity in Mouse Xenograft Models of Human Cancer Deposited 2018-12-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
172–328（157 aa）
|
Not recorded | KJP 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7；291 K；PEG 3350, MgCl2, Bis-Tris6.5
|
Resolution 1.85 Å R-free 0.207 |
| 6O4U Co-crystal structure of Mcl1 with inhibitor Deposited 2019-03-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
172–327（156 aa）
Fragment：residues 172-327
|
Not recorded | LMV (2~{S})-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-~{N}-(2-methylpropylsulfonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；100 mM Tris pH 8.0,
3% Methanol,
30-42.5% PEG6K
|
Resolution 1.70 Å |
| 6O4U Co-crystal structure of Mcl1 with inhibitor Deposited 2019-03-01 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
172–327（156 aa）
Fragment：residues 172-327
|
Not recorded | LMV (2~{S})-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-~{N}-(2-methylpropylsulfonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；100 mM Tris pH 8.0,
3% Methanol,
30-42.5% PEG6K
|
Resolution 1.70 Å |
| 6O6F Co-crystal structure of Mcl1 with inhibitor Deposited 2019-03-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
172–327（156 aa）
Fragment：residues 172-327
|
Not recorded | LOD (3S)-5'-chloro-5-(cyclobutylmethyl)-2',3',4,5-tetrahydro-2H-spiro[1,5-benzoxazepine-3,1'-indene]-7-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；100 mM Tris pH 8.0,
3% Methanol,
30-42.5% PEG6000
|
Resolution 1.60 Å R-free 0.230 |
| 6O6F Co-crystal structure of Mcl1 with inhibitor Deposited 2019-03-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
172–327（156 aa）
Fragment：residues 172-327
|
Not recorded | LOD (3S)-5'-chloro-5-(cyclobutylmethyl)-2',3',4,5-tetrahydro-2H-spiro[1,5-benzoxazepine-3,1'-indene]-7-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；100 mM Tris pH 8.0,
3% Methanol,
30-42.5% PEG6000
|
Resolution 1.60 Å R-free 0.230 |
| 6O6G Co-crystal structure of Mcl1 with inhibitor Deposited 2019-03-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
172–327（156 aa）
Fragment：residues 172-327
|
Not recorded | LOJ (3S)-5-(cyclobutylmethyl)-3-(2,4-dichlorophenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；100 mM Tris, pH 8.0,
3% Methanol,
30-42.5% PEG 6000
|
Resolution 2.40 Å R-free 0.295 |
| 6OQB Co-crystal structure of Mcl1 with inhibitor 10 Deposited 2019-04-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–327（157 aa）
Fragment：residues 171-327
|
Not recorded | N0J (4S,7aR,9aR,10S,11E,15R)-6'-chloro-15-ethyl-10-hydroxy-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；100 mM Tris, pH 8.0
3% Methanol
30%-42.5% PEG6000
|
Resolution 1.60 Å R-free 0.211 |
| 6OQB Co-crystal structure of Mcl1 with inhibitor 10 Deposited 2019-04-26 | 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 A
171–327（157 aa）
Fragment：residues 171-327
|
Not recorded | N0J (4S,7aR,9aR,10S,11E,15R)-6'-chloro-15-ethyl-10-hydroxy-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；100 mM Tris, pH 8.0
3% Methanol
30%-42.5% PEG6000
|
Resolution 1.60 Å R-free 0.211 |
| 6OQC Crystal structure of Mcl1 with inhibitor 9 Deposited 2019-04-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–327（157 aa）
Fragment：residues 171-327
|
Not recorded | N0S (4S,7aR,9aR,10S,11E,15R)-6'-chloro-10-hydroxy-15-methyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；100 mM Tris, pH 8.0
3% Methanol
30%-42.5% PEG6000
|
Resolution 1.80 Å R-free 0.233 |
| 6OQC Crystal structure of Mcl1 with inhibitor 9 Deposited 2019-04-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
171–327（157 aa）
Fragment：residues 171-327
|
Not recorded | N0S (4S,7aR,9aR,10S,11E,15R)-6'-chloro-10-hydroxy-15-methyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；100 mM Tris, pH 8.0
3% Methanol
30%-42.5% PEG6000
|
Resolution 1.80 Å R-free 0.233 |
| 6OQD Crystal structure of Mcl1 with inhibitor 8 Deposited 2019-04-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–327（157 aa）
Fragment：residues 171-327
|
Not recorded | N0M (4S,7aR,9aR,10S,15R)-6'-chloro-10-hydroxy-15-methyl-3',4',7a,8,9,9a,10,11,12,13,14,15-dodecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；100 mM Tris, pH 8.0
3% Methanol
30%-42.5% PEG 6000
|
Resolution 1.48 Å R-free 0.235 |
| 6OQD Crystal structure of Mcl1 with inhibitor 8 Deposited 2019-04-26 | 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 A
171–327（157 aa）
Fragment：residues 171-327
|
Not recorded | N0M (4S,7aR,9aR,10S,15R)-6'-chloro-10-hydroxy-15-methyl-3',4',7a,8,9,9a,10,11,12,13,14,15-dodecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；100 mM Tris, pH 8.0
3% Methanol
30%-42.5% PEG 6000
|
Resolution 1.48 Å R-free 0.235 |
| 6OQN Crystal structure of Mcl1 with inhibitor 7 Deposited 2019-04-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–327（157 aa）
Fragment：residues 171-327
|
Not recorded | N0P (4S)-5'-chloro-2',3',7,8,9,10,11,12-octahydro-3H,5H,14H-spiro[1,19-etheno-16lambda~6~-[1,4]oxazepino[3,4-i][1,4,5,10]oxathiadiazacyclohexadecine-4,1'-indene]-16,16,18(15H,17H)-trione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；100 mM Tris, pH 8.0
3% Methanol
30%-42.5% PEG 6000
|
Resolution 1.70 Å R-free 0.290 |
| 6OQN Crystal structure of Mcl1 with inhibitor 7 Deposited 2019-04-26 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
171–327（157 aa）
Fragment：residues 171-327
|
Not recorded | N0P (4S)-5'-chloro-2',3',7,8,9,10,11,12-octahydro-3H,5H,14H-spiro[1,19-etheno-16lambda~6~-[1,4]oxazepino[3,4-i][1,4,5,10]oxathiadiazacyclohexadecine-4,1'-indene]-16,16,18(15H,17H)-trione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；100 mM Tris, pH 8.0
3% Methanol
30%-42.5% PEG 6000
|
Resolution 1.70 Å R-free 0.290 |
| 6OVC hMcl1 inhibitor complex Deposited 2019-05-07 | Different construct Different oligomeric state 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
171–327（157 aa）
|
Not recorded | N8J (2S)-N-(benzylsulfonyl)-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide × 1 |
SOLUTION NMR
NMR measurement conditions
pH 7.4；298 K；Ionic strength (raw mmCIF value) 50；Pressure 1
NMR measurement conditions
pH 7.4；310 K；Ionic strength (raw mmCIF value) 50；Pressure 1
NMR sample composition
0.5 mM [U-99% 13C; U-99% 15N] human Mcl1 protein, 0.5 mM small molecule, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.5 mM [U-99% 13C; U-99% 15N] hMcl1 protein, 0.25 mg/L small molecule, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 6P3P Crystal structure of Mcl-1 in complex with compound 65 Deposited 2019-05-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–327（157 aa）
|
Mutation：E171S | NQJ methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；100 mM Bicine pH 8.5, 35% PEG 1500 and 10% ethanol
|
Resolution 1.61 Å R-free 0.213 |
| 6QB3 Apo Mcl1 in a complex with a scFv Deposited 2018-12-20 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
174–327（154 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PCPT 0.1M pH 7.5, PEG 3350 15%w/v, MgCl2 0.1M
|
Resolution 1.90 Å R-free 0.205 |
| 6QB4 Mcl1-scFv complex with an indole acid inhibitor Deposited 2018-12-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
174–327（154 aa）
|
Not recorded | HVN 3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PCPT 0.1M pH 7.5, PEG 3350 15%w/v, MgCl2 0.1M
|
Resolution 2.38 Å R-free 0.231 |
| 6QB6 Mcl1 in complex with a Fab Deposited 2018-12-20 | Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
174–327（154 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；54.5 mM PCTP4 45.5 mM PCTP10 15 %w/v PEG-2000 MME
|
Resolution 2.24 Å R-free 0.232 |
| 6QFC Structure of an anti-Mcl1 scFv Deposited 2019-01-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
174–327（154 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；12% PEG10k, 0.1M PCTP pH 7.4, 10% DMSO
|
Resolution 1.96 Å R-free 0.219 |
| 6QFI Structure of human Mcl-1 in complex with BIM BH3 peptide Deposited 2019-01-10 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
171–327（157 aa）
|
Not recorded | ZN ZINC ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.75；293 K；0.2M zinc acetate, 0.2M Imidazole pH 5.75
|
Resolution 2.40 Å R-free 0.236 |
| 6QFM Structure of human Mcl-1 in complex with PUMA BH3 peptide Deposited 2019-01-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
171–327（157 aa）
|
Mutation：E173D, D241G, L246F, I251V, S255K, T280S, I281V, C286F, S293T, E322Q | ZN ZINC ION × 3 CL CHLORIDE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；100 mM imidazole buffer pH 7.0, 50 mM zinc acetate and 20-25% polyethylene glycol (PEG) 3350
|
Resolution 2.00 Å R-free 0.261 |
| 6QFQ Structure of human Mcl-1 in complex with indole acid inhibitor Deposited 2019-01-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–327（157 aa）
|
Not recorded | J3E 7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；292 K；0.1M BisTRIS buffer pH 6.5, 20% PEGMME5K
|
Resolution 1.60 Å R-free 0.255 |
| 6QGD Structure of human Mcl-1 in complex with thienopyrimidine inhibitor Deposited 2019-01-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Not recorded | J1N 2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；284 K；25% PEG3350, 0.2M MAGNESIUM FORMATE, 1MM MALTOSE
|
Resolution 1.80 Å R-free 0.208 |
| 6QXJ Structure of MBP-Mcl-1 in complex with compound 6a Deposited 2019-03-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Mutation：K194A, K197A, R201A,K194A, K197A, R201A | JKQ (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；279 K；25% PEG3350, 0.2M MAGNESIUM FORMATE,1MM MALTOSE
|
Resolution 1.70 Å R-free 0.203 |
| 6QYK Structure of MBP-Mcl-1 in complex with compound 7a Deposited 2019-03-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Not recorded | JLB (2~{R})-2-[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；284 K；25% PEG3350, 0.2M MAGNESIUM FORMATE, 1MM MALTOSE
|
Resolution 2.30 Å R-free 0.266 |
| 6QYL Structure of MBP-Mcl-1 in complex with compound 8a Deposited 2019-03-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Not recorded | JLE (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；284 K；25% PEG3350, 0.2M MAGNESIUM FORMATE, 1MM MALTOSE
|
Resolution 2.20 Å R-free 0.235 |
| 6QYN Structure of MBP-Mcl-1 in complex with compound 10d Deposited 2019-03-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Not recorded | JL8 (2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；284 K；25% PEG3350, 0.2M MAGNESIUM FORMATE, 1MM MALTOSE
|
Resolution 2.50 Å R-free 0.251 |
| 6QYO Structure of MBP-Mcl-1 in complex with compound 18a Deposited 2019-03-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Not recorded | JLH (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；284 K；25% PEG3350, 0.2M MAGNESIUM FORMATE, 1MM MALTOSE
|
Resolution 2.10 Å R-free 0.221 |
| 6QYP Structure of Mcl-1 in complex with compound 13 Deposited 2019-03-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–327（157 aa）
|
Not recorded | JL5 (2~{R})-2-[5-[3-chloranyl-2-methyl-5-(4-methylpiperazin-1-yl)-4-oxidanyl-phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.05M BIS-TRIS pH 6.5; 30% Pentaerythritol ethoxylate (15/4 EO/OH), 0.05M Ammonium Sulphate
|
Resolution 2.20 Å R-free 0.253 |
| 6QZ5 Structure of Mcl-1 in complex with compound 8a Deposited 2019-03-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–327（157 aa）
|
Not recorded | JLE (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.05M BIS-TRIS pH 6.5, 30% v/v Pentaerythritol ethoxylate (15/4 EO/OH), 0.05M Ammonium Sulphate
|
Resolution 2.00 Å R-free 0.225 |
| 6QZ6 Structure of Mcl-1 in complex with compound 8b Deposited 2019-03-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–327（157 aa）
|
Not recorded | JLE (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.05M BIS-TRIS pH 6.5, 30% v/v Pentaerythritol ethoxylate (15/4 EO/OH), 0.05M Ammonium Sulphate
|
Resolution 1.90 Å R-free 0.254 |
| 6QZ7 Structure of MBP-Mcl-1 in complex with compound 8b Deposited 2019-03-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Not recorded | JLE (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；284 K；25% PEG3350, 0.2M MAGNESIUM FORMATE, 1MM MALTOSE
|
Resolution 2.20 Å R-free 0.211 |
| 6QZ8 Structure of Mcl-1 in complex with compound 10d Deposited 2019-03-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–327（157 aa）
|
Not recorded | JL8 (2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.05M BIS-TRIS pH 6.5, 30% v/v Pentaerythritol ethoxylate (15/4 EO/OH), 0.05M Ammonium Sulphate
|
Resolution 2.15 Å R-free 0.286 |
| 6QZB Structure of Mcl-1 in complex with compound 8d Deposited 2019-03-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–327（157 aa）
|
Not recorded | JLK (2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.05M BIS-TRIS pH 6.5, 30% v/v Pentaerythritol ethoxylate (15/4 EO/OH), 0.05M Ammonium Sulphate
|
Resolution 2.00 Å R-free 0.269 |
| 6STJ Selective Affimers Recognize BCL-2 Family Proteins Through Non-Canonical Structural Motifs Deposited 2019-09-10 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric |
Chain A
173–327（155 aa）
Chain B
173–327（155 aa）
Chain C
173–327（155 aa）
Chain D
173–327（155 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.6；293 K；30% PEG MME 2K, 0.2M ammonium sulfate, 0.1M sodium acetate pH4.6
|
Resolution 2.20 Å R-free 0.289 |
| 6U63 Mcl-1 bound to compound 17 Deposited 2019-08-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–323（153 aa）
|
Not recorded | Q0D 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；23 % PEG 3350, 0.1 M Tris pH 8.0
|
Resolution 2.75 Å R-free 0.262 |
| 6U63 Mcl-1 bound to compound 17 Deposited 2019-08-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
171–323（153 aa）
|
Not recorded | Q0D 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；23 % PEG 3350, 0.1 M Tris pH 8.0
|
Resolution 2.75 Å R-free 0.262 |
| 6U63 Mcl-1 bound to compound 17 Deposited 2019-08-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
171–323（153 aa）
|
Not recorded | Q0D 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；23 % PEG 3350, 0.1 M Tris pH 8.0
|
Resolution 2.75 Å R-free 0.262 |
| 6U63 Mcl-1 bound to compound 17 Deposited 2019-08-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
171–323（153 aa）
|
Not recorded | Q0D 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；23 % PEG 3350, 0.1 M Tris pH 8.0
|
Resolution 2.75 Å R-free 0.262 |
| 6U64 Mcl-1 bound to compound 17 Deposited 2019-08-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–320（150 aa）
|
Not recorded | Q0G 5-[(2-phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；30% PEG 3350, 0.2 mM MgCl2 and 0.1 M ADA pH 6.5
|
Resolution 2.55 Å R-free 0.239 |
| 6U65 Mcl-1 bound to compound 19 Deposited 2019-08-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–323（153 aa）
|
Not recorded | Q0A 2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；18% PEG 3350, 200 mM NH4 Acetate, 100 mM Bis-Tris pH 6.5
|
Resolution 2.09 Å R-free 0.222 |
| 6U65 Mcl-1 bound to compound 19 Deposited 2019-08-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
171–323（153 aa）
|
Not recorded | Q0A 2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1 EDO 1,2-ETHANEDIOL × 1 ACT ACETATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；18% PEG 3350, 200 mM NH4 Acetate, 100 mM Bis-Tris pH 6.5
|
Resolution 2.09 Å R-free 0.222 |
| 6U65 Mcl-1 bound to compound 19 Deposited 2019-08-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
171–323（153 aa）
|
Not recorded | Q0A 2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1 EDO 1,2-ETHANEDIOL × 1 ACT ACETATE ION × 2 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；18% PEG 3350, 200 mM NH4 Acetate, 100 mM Bis-Tris pH 6.5
|
Resolution 2.09 Å R-free 0.222 |
| 6U65 Mcl-1 bound to compound 19 Deposited 2019-08-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
171–323（153 aa）
|
Not recorded | Q0A 2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1 EDO 1,2-ETHANEDIOL × 1 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；18% PEG 3350, 200 mM NH4 Acetate, 100 mM Bis-Tris pH 6.5
|
Resolution 2.09 Å R-free 0.222 |
| 6U67 Mcl-1 bound to compound 24 Deposited 2019-08-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–323（153 aa）
|
Not recorded | Q01 2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid × 3 BNL BIPHENYL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；20% (w/v) PEG-1000, 0.1 M Tris pH 7.0
|
Resolution 1.84 Å R-free 0.222 |
| 6U67 Mcl-1 bound to compound 24 Deposited 2019-08-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
171–323（153 aa）
|
Not recorded | Q01 2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid × 3 BNL BIPHENYL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；20% (w/v) PEG-1000, 0.1 M Tris pH 7.0
|
Resolution 1.84 Å R-free 0.222 |
| 6U6F The crystal structure of anti-apoptotic Mcl-1 protein in complex with 2, 5-substituted benzoic acid inhibitor 21 Deposited 2019-08-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–323（153 aa）
|
Not recorded | PZY 2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350 20-22.5%, 0.1 M Bis-Tris 6.5, 0.28 M Ammonium acetate
|
Resolution 2.90 Å R-free 0.279 |
| 6U6F The crystal structure of anti-apoptotic Mcl-1 protein in complex with 2, 5-substituted benzoic acid inhibitor 21 Deposited 2019-08-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
171–323（153 aa）
|
Not recorded | PZY 2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350 20-22.5%, 0.1 M Bis-Tris 6.5, 0.28 M Ammonium acetate
|
Resolution 2.90 Å R-free 0.279 |
| 6U6F The crystal structure of anti-apoptotic Mcl-1 protein in complex with 2, 5-substituted benzoic acid inhibitor 21 Deposited 2019-08-29 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
171–323（153 aa）
|
Not recorded | PZY 2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350 20-22.5%, 0.1 M Bis-Tris 6.5, 0.28 M Ammonium acetate
|
Resolution 2.90 Å R-free 0.279 |
| 6UA3 Human Mcl-1 in complex with a modified Bim BH3 peptide Deposited 2019-09-10 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–325（154 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；1.4 M Na Citrate pH 6.5
0.1 M HEPES pH 7.5
|
Resolution 1.55 Å R-free 0.203 |
| 6UAB Human Mcl-1 in complex with a modified unnatural Bim BH3 peptide Deposited 2019-09-10 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–325（154 aa）
|
Not recorded | ADM ADAMANTANE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；1.4 M Na-citrate, pH 6.5
0.1 M HEPES, pH 7.5
|
Resolution 2.10 Å R-free 0.240 |
| 6UD2 co-crystal structure of compound 1 bound to human Mcl-1 Deposited 2019-09-18 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–327（157 aa）
|
Not recorded | Q4D (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1 M Tris pH 8.0,
3% ethanol,
35% PEG6000
|
Resolution 1.70 Å R-free 0.239 |
| 6UD2 co-crystal structure of compound 1 bound to human Mcl-1 Deposited 2019-09-18 | 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 A
171–327（157 aa）
|
Not recorded | Q4D (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1 M Tris pH 8.0,
3% ethanol,
35% PEG6000
|
Resolution 1.70 Å R-free 0.239 |
| 6UDI X-ray co-crystal structure of compound 20 with Mcl-1 Deposited 2019-09-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–327（157 aa）
|
Not recorded | Q4S (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1 M Tris pH 8.0,
3% Methanol,
35% PEG6000
|
Resolution 1.94 Å R-free 0.244 |
| 6UDI X-ray co-crystal structure of compound 20 with Mcl-1 Deposited 2019-09-19 | 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 A
171–327（157 aa）
|
Not recorded | Q4S (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1 M Tris pH 8.0,
3% Methanol,
35% PEG6000
|
Resolution 1.94 Å R-free 0.244 |
| 6UDT X-ray co-crystal structure of compound 10 bound to human Mcl-1 Deposited 2019-09-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–327（157 aa）
|
Not recorded | Q4V (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1 M Tris pH 8.0,
3% Ethanol,
36% PEG6000
|
Resolution 1.50 Å R-free 0.221 |
| 6UDT X-ray co-crystal structure of compound 10 bound to human Mcl-1 Deposited 2019-09-19 | 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 A
171–327（157 aa）
|
Not recorded | Q4V (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1 M Tris pH 8.0,
3% Ethanol,
36% PEG6000
|
Resolution 1.50 Å R-free 0.221 |
| 6UDU X-ray co-crystal structure of compound 8 bound to human Mcl-1 Deposited 2019-09-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–327（157 aa）
|
Not recorded | Q4Y (4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1 M Tris pH 8.0,
3% Ethanol,
36% PEG6000
|
Resolution 1.75 Å R-free 0.229 |
| 6UDU X-ray co-crystal structure of compound 8 bound to human Mcl-1 Deposited 2019-09-19 | 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 A
171–327（157 aa）
|
Not recorded | Q4Y (4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1 M Tris pH 8.0,
3% Ethanol,
36% PEG6000
|
Resolution 1.75 Å R-free 0.229 |
| 6UDV X-ray co-crystal structure of compound 3 bound to human Mcl-1 Deposited 2019-09-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–327（157 aa）
|
Not recorded | Q51 (4S,7aR,9aR,10S,11E,14S,15R)-6'-chloro-10-hydroxy-14,15-dimethyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1 M Tris pH 8.0,
3% eEthanol,
36% PEG6000
|
Resolution 1.35 Å R-free 0.240 |
| 6UDV X-ray co-crystal structure of compound 3 bound to human Mcl-1 Deposited 2019-09-19 | 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 A
171–327（157 aa）
|
Not recorded | Q51 (4S,7aR,9aR,10S,11E,14S,15R)-6'-chloro-10-hydroxy-14,15-dimethyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1 M Tris pH 8.0,
3% eEthanol,
36% PEG6000
|
Resolution 1.35 Å R-free 0.240 |
| 6UDX X-ray co-crystal structure of compound 7 with Mcl-1 Deposited 2019-09-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–327（157 aa）
|
Not recorded | Q57 (2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1 M Tris pH 8.0,
3% Ethanol,
36% PEG6000
|
Resolution 1.70 Å R-free 0.234 |
| 6UDX X-ray co-crystal structure of compound 7 with Mcl-1 Deposited 2019-09-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
171–327（157 aa）
|
Not recorded | Q57 (2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1 M Tris pH 8.0,
3% Ethanol,
36% PEG6000
|
Resolution 1.70 Å R-free 0.234 |
| 6UDY X-ray co-crystal structure of compound 5 with Mcl-1 Deposited 2019-09-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–327（157 aa）
|
Not recorded | Q54 (3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalene]-7-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1 M Tris pH 8.0,
3% Ethanol,
36% PEG6000
|
Resolution 1.70 Å R-free 0.285 |
| 6UDY X-ray co-crystal structure of compound 5 with Mcl-1 Deposited 2019-09-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
171–327（157 aa）
|
Not recorded | Q54 (3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalene]-7-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1 M Tris pH 8.0,
3% Ethanol,
36% PEG6000
|
Resolution 1.70 Å R-free 0.285 |
| 6VBX Crystal structure of Mcl-1 in complex with 138E12 peptide, Lys-covalent antagonist Deposited 2019-12-19 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–323（152 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.5M Potassium Thiocyanate, 0.1M Sodium Acetate:HCL pH4.6
|
Resolution 1.95 Å R-free 0.278 |
| 6VBX Crystal structure of Mcl-1 in complex with 138E12 peptide, Lys-covalent antagonist Deposited 2019-12-19 | Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
172–323（152 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.5M Potassium Thiocyanate, 0.1M Sodium Acetate:HCL pH4.6
|
Resolution 1.95 Å R-free 0.278 |
| 6YBG Structure of Mcl-1 in complex with compound 2g Deposited 2020-03-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–327（157 aa）
|
Not recorded | OJT (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；284 K；0.1 M Hepes buffer pH 7.5, 0.2 M Ammonium Acetate, 30% PegMME550
|
Resolution 2.10 Å R-free 0.235 |
| 6YBG Structure of Mcl-1 in complex with compound 2g Deposited 2020-03-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
171–327（157 aa）
|
Not recorded | OJT (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；284 K；0.1 M Hepes buffer pH 7.5, 0.2 M Ammonium Acetate, 30% PegMME550
|
Resolution 2.10 Å R-free 0.235 |
| 6YBJ Structure of MBP-Mcl-1 in complex with compound 3e Deposited 2020-03-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Mutation：K194A,K197A,R201A | CL CHLORIDE ION × 1 OJW (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methylpyrazol-3-yl)methoxy]phenyl]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M BisTris buffer pH 6.5, 20% PegMME5K
|
Resolution 2.50 Å R-free 0.237 |
| 6YBK Structure of MBP-Mcl-1 in complex with compound 4d Deposited 2020-03-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Mutation：K194A,K197A,R201A | CL CHLORIDE ION × 1 OK2 (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；292 K；0.1M BisTris buffer pH 6.5, 20% PegMME5K
|
Resolution 2.00 Å R-free 0.235 |
| 6YBL Structure of MBP-Mcl-1 in complex with compound 9m Deposited 2020-03-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Mutation：K194A,K197A,R201A | OK5 (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M BisTris buffer pH 6.5, 20% PegMME5K
|
Resolution 2.10 Å R-free 0.228 |
| 6ZIE Crystal structure of MCL-1 in complex with a neutralizing Alphabody CMPX-383B Deposited 2020-06-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
172–327（156 aa）
|
Not recorded | ZN ZINC ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；287 K；2% (w/v) PEG 3000
0.1 M sodium acetate pH 5.5
0.2 M zinc acetate dihydrate
|
Resolution 2.30 Å R-free 0.259 |
| 7NB4 Structure of Mcl-1 complex with compound 1 Deposited 2021-01-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–327（157 aa）
|
Not recorded | U6Q (2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid × 1 MG MAGNESIUM ION × 1 PG6 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；284 K；1.8 M Ammonium citrate
|
Resolution 1.90 Å R-free 0.253 |
| 7NB7 Structure of Mcl-1 complex with compound 6b Deposited 2021-01-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
171–327（157 aa）
|
Not recorded | U6N (2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；284 K；1.8 M Ammonium citrate
|
Resolution 2.82 Å R-free 0.291 |
| 7NB7 Structure of Mcl-1 complex with compound 6b Deposited 2021-01-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
171–327（157 aa）
|
Not recorded | U6N (2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；284 K；1.8 M Ammonium citrate
|
Resolution 2.82 Å R-free 0.291 |
| 7NB7 Structure of Mcl-1 complex with compound 6b Deposited 2021-01-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
171–327（157 aa）
|
Not recorded | U6N (2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；284 K；1.8 M Ammonium citrate
|
Resolution 2.82 Å R-free 0.291 |
| 7NB7 Structure of Mcl-1 complex with compound 6b Deposited 2021-01-25 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
171–327（157 aa）
|
Not recorded | U6N (2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；284 K；1.8 M Ammonium citrate
|
Resolution 2.82 Å R-free 0.291 |
| 7XGE Crystal structure of MCL-1 in complex with computationally designed inhibitor protein Deposited 2022-04-04 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
172–321（150 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；12% PEG 6,000 (w/v), 0.1M Magnesium chloride, 0.1M ADA (pH 6.5)
|
Resolution 2.38 Å R-free 0.240 |
| 7XGE Crystal structure of MCL-1 in complex with computationally designed inhibitor protein Deposited 2022-04-04 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
172–321（150 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；12% PEG 6,000 (w/v), 0.1M Magnesium chloride, 0.1M ADA (pH 6.5)
|
Resolution 2.38 Å R-free 0.240 |
| 7XGE Crystal structure of MCL-1 in complex with computationally designed inhibitor protein Deposited 2022-04-04 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain F
172–321（150 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；12% PEG 6,000 (w/v), 0.1M Magnesium chloride, 0.1M ADA (pH 6.5)
|
Resolution 2.38 Å R-free 0.240 |
| 7XGE Crystal structure of MCL-1 in complex with computationally designed inhibitor protein Deposited 2022-04-04 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain H
172–321（150 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；12% PEG 6,000 (w/v), 0.1M Magnesium chloride, 0.1M ADA (pH 6.5)
|
Resolution 2.38 Å R-free 0.240 |
| 8AV9 INDUCED MYELOID LEUKEMIA CELL DIFFERENTIATION PROTEIN FABCOMPLEX IN COMPLEX WITH COMPOUND 1 Deposited 2022-08-26 | Different construct 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
174–327（154 aa）
|
Not recorded | VF8 (3R,6R,7S,8E,11S,12R,22S)-6'-chloro-7-methoxy-11,12-dimethyl-13,13-dioxo-spiro[20-oxa-13-gamma6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-tetralin]-15-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；310 K；15% Peg2kMME, PCTP 0.1M pH 6.5
|
Resolution 1.99 Å R-free 0.272 |
| 8EKX Structure of MBP-Mcl-1 in complex with MIK665 Deposited 2022-09-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Mutation：K194A,K197A,R201A | OK5 (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；290 K；30% (w/v) PEG 3350, 0.1 M magnesium formate
|
Resolution 1.55 Å R-free 0.214 |
| 8EL0 Structure of MBP-Mcl-1 in complex with a macrocyclic compound Deposited 2022-09-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Mutation：K194A,K197A,R201A | WLW (7R,20P)-18-chloro-1-(4-fluorophenyl)-10-{[(2M)-2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy}-19-methyl-15-[2-(4-methylpiperazin-1-yl)ethyl]-7,8,15,16-tetrahydro-14H-17,20-etheno-9,13-(metheno)-6-oxa-2-thia-3,5,15-triazacyclooctadeca[1,2,3-cd]indene-7-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；290 K；26% (w/v) PEG 3350, 0.05 M magnesium formate
|
Resolution 1.92 Å R-free 0.224 |
| 8EL1 Structure of MBP-Mcl-1 in complex with ABBV-467 Deposited 2022-09-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Mutation：K194A,K197A,R201A | WME (7R,16R)-19,23-dichloro-10-{[2-(4-{[(2R)-1,4-dioxan-2-yl]methoxy}phenyl)pyrimidin-4-yl]methoxy}-1-(4-fluorophenyl)-20,22-dimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7,8,15,16-tetrahydro-18,21-etheno-13,9-(metheno)-6,14,17-trioxa-2-thia-3,5-diazacyclononadeca[1,2,3-cd]indene-7-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；290 K；25% (w/v) PEG 1500, 0.1 M MIB pH 6.0
(MIB is sodium malonate dibasic monohydrate, imidazole, boric acid)
|
Resolution 2.41 Å R-free 0.291 |
| 8EL1 Structure of MBP-Mcl-1 in complex with ABBV-467 Deposited 2022-09-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
173–321（149 aa）
|
Mutation：K194A,K197A,R201A | WME (7R,16R)-19,23-dichloro-10-{[2-(4-{[(2R)-1,4-dioxan-2-yl]methoxy}phenyl)pyrimidin-4-yl]methoxy}-1-(4-fluorophenyl)-20,22-dimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7,8,15,16-tetrahydro-18,21-etheno-13,9-(metheno)-6,14,17-trioxa-2-thia-3,5-diazacyclononadeca[1,2,3-cd]indene-7-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；290 K；25% (w/v) PEG 1500, 0.1 M MIB pH 6.0
(MIB is sodium malonate dibasic monohydrate, imidazole, boric acid)
|
Resolution 2.41 Å R-free 0.291 |
| 8EL1 Structure of MBP-Mcl-1 in complex with ABBV-467 Deposited 2022-09-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
173–321（149 aa）
|
Mutation：K194A,K197A,R201A | WME (7R,16R)-19,23-dichloro-10-{[2-(4-{[(2R)-1,4-dioxan-2-yl]methoxy}phenyl)pyrimidin-4-yl]methoxy}-1-(4-fluorophenyl)-20,22-dimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7,8,15,16-tetrahydro-18,21-etheno-13,9-(metheno)-6,14,17-trioxa-2-thia-3,5-diazacyclononadeca[1,2,3-cd]indene-7-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；290 K；25% (w/v) PEG 1500, 0.1 M MIB pH 6.0
(MIB is sodium malonate dibasic monohydrate, imidazole, boric acid)
|
Resolution 2.41 Å R-free 0.291 |
| 8EL1 Structure of MBP-Mcl-1 in complex with ABBV-467 Deposited 2022-09-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
173–321（149 aa）
|
Mutation：K194A,K197A,R201A | WME (7R,16R)-19,23-dichloro-10-{[2-(4-{[(2R)-1,4-dioxan-2-yl]methoxy}phenyl)pyrimidin-4-yl]methoxy}-1-(4-fluorophenyl)-20,22-dimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7,8,15,16-tetrahydro-18,21-etheno-13,9-(metheno)-6,14,17-trioxa-2-thia-3,5-diazacyclononadeca[1,2,3-cd]indene-7-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；290 K；25% (w/v) PEG 1500, 0.1 M MIB pH 6.0
(MIB is sodium malonate dibasic monohydrate, imidazole, boric acid)
|
Resolution 2.41 Å R-free 0.291 |
| 8G3S MBP-Mcl1 in complex with ligand 11 Deposited 2023-02-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Not recorded | FMT FORMIC ACID × 2 YLT (1'S,3aS,5R,16R,17S,19E,21S,21aR)-6'-chloro-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-etheno-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；285 K；0.17 M Mg Formate, 25.00% (w/v) PEG3350
|
Resolution 1.40 Å R-free 0.194 |
| 8G3T MBP-Mcl1 in complex with ligand 12 Deposited 2023-02-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Not recorded | FMT FORMIC ACID × 1 EDO 1,2-ETHANEDIOL × 1 YLK (1'S,3aS,5R,16R,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-etheno-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；285 K；0.17M Mg Formate, 23.5% (w/v) PEG3350
|
Resolution 1.83 Å R-free 0.233 |
| 8G3U MBP-Mcl1 in complex with ligand 21 Deposited 2023-02-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 YKT (1'S,3aS,5R,16R,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；285 K；0.11 M Mg Formate, 19.0% (w/v) PEG3350
|
Resolution 1.94 Å R-free 0.238 |
| 8G3W MBP-Mcl1 in complex with ligand 28 Deposited 2023-02-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 3 PEG DI(HYDROXYETHYL)ETHER × 1 YKX N-[(1'S,3aS,5R,15S,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；285 K；19% (w/v) PEG3350, 0.05 M Mg Formate
|
Resolution 1.78 Å R-free 0.226 |
| 8G3X MBP-Mcl1 in complex with ligand 32 Deposited 2023-02-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 10 YLF N-[(1'S,3aS,5R,15S,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；285 K；20.5% (w/v) PEG3350, 0.11M Mg formate
|
Resolution 1.46 Å R-free 0.206 |
| 8G3Y MBP-Mcl1 in complex with ligand 34 Deposited 2023-02-08 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Not recorded | CL CHLORIDE ION × 2 EDO 1,2-ETHANEDIOL × 3 PEG DI(HYDROXYETHYL)ETHER × 1 YKL N-[(1'S,3aS,5R,15S,17S,19Z,21S,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；285 K；25% (w/v) PEG3350, 0.11M Mg formate
|
Resolution 1.70 Å R-free 0.216 |
| 8H7B The crystal structure of human mcl1 kinase domain in complex with MCL1-M-EBA Deposited 2022-10-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
172–322（151 aa）
|
Not recorded | QHR 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；18% (v/v) 2-Propanol, 0.1 M sodium citrate, pH 5.5 and 20% (w/v) PEG 4000
|
Resolution 1.46 Å R-free 0.197 |
| 8H7B The crystal structure of human mcl1 kinase domain in complex with MCL1-M-EBA Deposited 2022-10-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
172–322（151 aa）
|
Not recorded | QHR 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；18% (v/v) 2-Propanol, 0.1 M sodium citrate, pH 5.5 and 20% (w/v) PEG 4000
|
Resolution 1.46 Å R-free 0.197 |
| 8IQM Structural basis of the specificity and interaction mechanism of Bmf binding to pro-survival proteins Deposited 2023-03-16 | Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
171–327（157 aa）
Fragment：UNP residues 171-327
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.1 M potassium thiocyanate, 20% polyethylene glycol monomethyl ether 2,000.
|
Resolution 1.97 Å R-free 0.235 |
| 8QSO Crystal structure of human Mcl-1 in complex with compound 1 Deposited 2023-10-10 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Not recorded | WXW (13S,16R,19S)-16-benzyl-43-ethoxy-N-methyl-7,11,14,17-tetraoxo-13-phenyl-5-oxa-2,8,12,15,18-pentaaza-1(1,4),4(1,2)-dibenzena-9(1,4)-cyclohexanacycloicosaphane-19-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；1.94 M Ammonium Citrate pH 7.0
|
Resolution 2.11 Å R-free 0.250 |
| 8SVY MBP-Mcl1 in complex with ligand 10 Deposited 2023-05-17 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 4 GOL GLYCEROL × 1 WUC (15P)-17-chloro-33-fluoro-12-[(2-methoxyethoxy)methyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentaazaheptacyclo[27.7.1.1~4,7~.0~11,15~.0~16,21~.0~20,24~.0~30,35~]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；285 K；19% (w/v) PEG3350, 0.17M Mg formate
|
Resolution 1.47 Å R-free 0.206 |
| 8T6F Crystal structure of human MBP-Myeloid cell leukemia 1 (Mcl-1) in complex with BRD810 inhibitor Deposited 2023-06-15 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
174–321（148 aa）
|
Not recorded | MG MAGNESIUM ION × 1 YI7 (3aM,9S,15R)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-yl)oxy]propyl}-2-methyl-15-[2-(morpholin-4-yl)ethyl]-2,10,11,12,13,15-hexahydropyrazolo[4',3':9,10][1,6]oxazacycloundecino[8,7,6-hi]indole-8-carboxylic acid × 1 DMS DIMETHYL SULFOXIDE × 1 PGE TRIETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；3.75 mg/mL MBP-MCL1, 17.5 mM HEPES pH 7.5, 8% PEG 3350, 5% MPD, 5% DMSO, 2.5% PEG400, 75mM NaCl, 25mM Magnesium Formate, 0.75mM DTT, 0.75 mM Maltose, 0.5mM ANJ810, 0.375% glycerol, ~10-4 diluted microseeds, equilibrated against 1.5M NaCl in a EasyXtal 15-Well DropGuard Crystallization Tool
|
Resolution 1.56 Å R-free 0.218 |
| 8VJP Histidine-covalent stapled alpha-helical peptide (155H1) targeting hMcl-1 Deposited 2024-01-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–323（152 aa）
|
Not recorded | A1AJE (S~1~R)-3-carbamoyl-4-methoxybenzene-1-sulfinic acid × 1 A1AJD (4Z)-oct-4-en-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M Imidazole, pH 8.0 and 10% (w/v) PEG 8,000
|
Resolution 1.13 Å R-free 0.221 |
| 8X62 crystal structure of human Mcl-1 kinase domain in complex with RM1 Deposited 2023-11-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
172–321（150 aa）
Chain B
172–321（150 aa）
|
Not recorded | YO0 1-[7-[1,5-dimethyl-3-(phenoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indol-2-yl]-2,2-bis(oxidanyl)ethanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；0.1M Sodium citrate tribasic dihydrate (pH 5.5-6.5), 18% (v/v) 2-propanol and 13~20% (w/v) PEG 4000.
|
Resolution 2.80 Å R-free 0.288 |
| 8Y1Y Crystal structure of the Mcl-1 in complex with a long BH3 peptide of BAK Deposited 2024-01-25 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
171–327（157 aa）
Fragment：UNP residues 171-327
|
Not recorded | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.01M Nickel (II) Chloride, 0.1M Tris-HCl pH 8.5, 20% polyethylene glycol monomethyl ether 2000
|
Resolution 2.01 Å R-free 0.252 |
| 8Y1Z Crystal structure of the Mcl-1 in complex with a Short BH3 peptide of BAK Deposited 2024-01-25 | Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
171–327（157 aa）
Fragment：UNP residues 171-327
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2M Lithium Acetate, 18-25% polyethylene glycol 3350
|
Resolution 1.91 Å R-free 0.235 |
| 8Y20 Crystal structure of the Mcl-1 in complex with A-1210477 Deposited 2024-01-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Mutation：E173A,N174A,K240A,K391A,K394A,R398A | A1LXV A-1210477 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；25% PEG 3350, 0.2M Magnesium Formate, 1mM Maltose
|
Resolution 2.23 Å R-free 0.243 |
| 8ZCS Crystal structure of the MBP-MCL1 complex with highly selective and potent Cyclic peptide inhibitor Deposited 2024-04-30 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
173–321（149 aa）
Chain B
173–321（149 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；290 K；0.2 M MgCl2, 0.1 Tris pH 8.5, 25% w/v Polyethylene glycol 3,350
|
Resolution 2.79 Å R-free 0.296 |
| 9BCG Myeloid cell leukemia-1 (Mcl-1) complexed with compound Deposited 2024-04-09 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–320（148 aa）
|
Not recorded | A1ALT 7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-4,5-dimethoxy-1-methyl-1H-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；292 K；PEG 3350, Bis-Tris, Magnesium chloride
|
Resolution 1.90 Å R-free 0.210 |
| 9CDT Crystal Structure of MCL-1-Peptide Complex Deposited 2024-06-25 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–322（151 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.2 M Sodium chloride, 0.1 M Bis-Tris pH 6.5, and 25% w/v Polyethylene glycol 3,350
|
Resolution 2.10 Å R-free 0.272 |
| 9EFJ Irreversible Mcl-1/HIT2 Complex Deposited 2024-11-20 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
172–323（152 aa）
|
Not recorded | A1BI3 (1R)-N-{5-[(dihydroxy-lambda~4~-sulfanyl)oxy]pyridin-3-yl}-2,3-dihydro-1H-indene-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.15 M Potassium Bromide and 30 % (w/v) PEG 2000 MME
|
Resolution 1.82 Å R-free 0.295 |
| 9PQ5 MBP-Mcl1 in complex with ligand 8 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Not recorded | A1CMI 17-chloranyl-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；285 K；19% (w/v) PEG3350, 0.17M Magnesium formate
|
Resolution 1.28 Å R-free 0.195 |
| 9PQ6 MBP-Mcl1 in complex with ligand 12 Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Not recorded | A1CMH 17-chloranyl-33-fluoranyl-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid × 1 EDO 1,2-ETHANEDIOL × 4 FMT FORMIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；285 K；19% (w/v) PEG3350, 0.17M Magnesium formate
|
Resolution 1.53 Å R-free 0.211 |
| 9PQ7 MBP-Mcl1 in complex with ligand 21b Deposited 2025-07-22 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–321（149 aa）
|
Not recorded | A1CMG 17-chloranyl-33-fluoranyl-12-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid × 1 EDO 1,2-ETHANEDIOL × 1 FMT FORMIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；285 K；19% (w/v) PEG3350, 0.17M Magnesium formate
|
Resolution 1.24 Å R-free 0.171 |
| 9PW6 Myeloid cell leukemia-1 (Mcl-1) complexed with compound 8 Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
170–321（152 aa）
|
Not recorded | A1CL3 7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-(2-methoxyethyl)-5-methyl-1H-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；25-30% PEG 3350, 0.1 M Bis-TRIS pH 6.5, 0.2 M MgCl2
|
Resolution 2.07 Å R-free 0.258 |
| 9PW6 Myeloid cell leukemia-1 (Mcl-1) complexed with compound 8 Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
170–321（152 aa）
|
Not recorded | A1CL3 7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-(2-methoxyethyl)-5-methyl-1H-indole-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；25-30% PEG 3350, 0.1 M Bis-TRIS pH 6.5, 0.2 M MgCl2
|
Resolution 2.07 Å R-free 0.258 |
| 9PW7 Myeloid cell leukemia-1 (Mcl-1) complexed with compound 13 Deposited 2025-08-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
173–320（148 aa）
|
Not recorded | A1CL6 (2S,4R,5S,12P,23R)-11-chloro-7-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-27,28-dimethoxy-4,15-dimethyl-32-oxo-19-oxa-2,5,15,16,23-pentaazaheptacyclo[21.6.1.1~2,6~.1~5,8~.0~12,31~.0~13,17~.0~26,30~]dotriaconta-1(30),6,8(31),9,11,13,16,24,26,28-decaene-24-carboxylic acid (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；25-30% PEG3350, 0.1 M Bis-TRIS pH 6.5, 0.2 M MgCl2
|
Resolution 1.95 Å R-free 0.223 |
| 9UGP Crystal structure of MCL-1 in complex with HRK BH3 Deposited 2025-04-13 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
171–322（152 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291.15 K；0.1 M BIS-TRIS pH 6.5, 25%(w/v) polyethylene glycol monomethyl ether 2000
|
Resolution 1.39 Å R-free 0.197 |
| 9Z3V Histidine-covalent 165G1 targeting hMcl-1 Deposited 2025-11-07 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
172–323（152 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；278 K；0.1 M Sodium Acetate: HCl, pH 4.5, 25 % (w/v) PEG 3350
|
Resolution 1.60 Å R-free 0.259 |
| 9Z3V Histidine-covalent 165G1 targeting hMcl-1 Deposited 2025-11-07 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
172–323（152 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；278 K；0.1 M Sodium Acetate: HCl, pH 4.5, 25 % (w/v) PEG 3350
|
Resolution 1.60 Å R-free 0.259 |
141 other PDB entries and 273 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | MCL1_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 1–157； UniProt 171–327 Author chain C； PDBConstruct 1–157； UniProt 171–327 Author chain E； PDBConstruct 1–157； UniProt 171–327 Author chain G； PDBConstruct 1–157； UniProt 171–327 Author chain I； PDBConstruct 1–157； UniProt 171–327 Author chain K； PDBConstruct 1–157； UniProt 171–327 Author chain M； PDBConstruct 1–157； UniProt 171–327 Author chain O； PDBConstruct 1–157； UniProt 171–327 Author chain Q； PDBConstruct 1–157； UniProt 171–327 Author chain S； PDBConstruct 1–157； UniProt 171–327 Author chain U； PDBConstruct 1–157； UniProt 171–327 Author chain W； PDBConstruct 1–157； UniProt 171–327 |
