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 monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain A； UniProt 174–326 | 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 |
| 2 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain B； UniProt 174–326 | 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 |
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 4OQ6 | 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
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 construct Different mutation/modification 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）
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 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
|
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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 ligand/ion 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 oligomeric state 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 oligomeric state 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 oligomeric state Different ligand/ion 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 oligomeric state 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）
|
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 oligomeric state 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）
|
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 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 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 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 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 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 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 |
| 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 oligomeric state 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 |
| 5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 24 PDB declaration: 24-meric |
Chain A
171–327（157 aa）
Fragment：UNP residues 171-327
Chain C
171–327（157 aa）
Fragment：UNP residues 171-327
Chain E
171–327（157 aa）
Fragment：UNP residues 171-327
Chain G
171–327（157 aa）
Fragment：UNP residues 171-327
Chain I
171–327（157 aa）
Fragment：UNP residues 171-327
Chain K
171–327（157 aa）
Fragment：UNP residues 171-327
Chain M
171–327（157 aa）
Fragment：UNP residues 171-327
Chain O
171–327（157 aa）
Fragment：UNP residues 171-327
Chain Q
171–327（157 aa）
Fragment：UNP residues 171-327
Chain S
171–327（157 aa）
Fragment：UNP residues 171-327
Chain U
171–327（157 aa）
Fragment：UNP residues 171-327
Chain W
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, SITTING DROP；277 K；PEG3350, calcium chloride
|
Resolution 2.05 Å R-free 0.346 |
| 5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 10 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain Q
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, SITTING DROP；277 K；PEG3350, calcium chloride
|
Resolution 2.05 Å R-free 0.346 |
| 5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 11 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain S
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, SITTING DROP；277 K；PEG3350, calcium chloride
|
Resolution 2.05 Å R-free 0.346 |
| 5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 12 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain U
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, SITTING DROP；277 K；PEG3350, calcium chloride
|
Resolution 2.05 Å R-free 0.346 |
| 5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 13 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain W
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, SITTING DROP；277 K；PEG3350, calcium chloride
|
Resolution 2.05 Å R-free 0.346 |
| 5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain 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, SITTING DROP；277 K；PEG3350, calcium chloride
|
Resolution 2.05 Å R-free 0.346 |
| 5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
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, SITTING DROP；277 K；PEG3350, calcium chloride
|
Resolution 2.05 Å R-free 0.346 |
| 5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
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, SITTING DROP；277 K；PEG3350, calcium chloride
|
Resolution 2.05 Å R-free 0.346 |
| 5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain G
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, SITTING DROP；277 K；PEG3350, calcium chloride
|
Resolution 2.05 Å R-free 0.346 |
| 5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain I
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, SITTING DROP；277 K；PEG3350, calcium chloride
|
Resolution 2.05 Å R-free 0.346 |
| 5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 7 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain K
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, SITTING DROP；277 K；PEG3350, calcium chloride
|
Resolution 2.05 Å R-free 0.346 |
| 5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 8 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain M
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, SITTING DROP；277 K；PEG3350, calcium chloride
|
Resolution 2.05 Å R-free 0.346 |
| 5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 9 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain O
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, SITTING DROP；277 K；PEG3350, calcium chloride
|
Resolution 2.05 Å R-free 0.346 |
| 5FC4 Mcl-1 complexed with small molecule inhibitor Deposited 2015-12-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 oligomeric state Different ligand/ion 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 oligomeric state Different ligand/ion 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 oligomeric state Different ligand/ion 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 oligomeric state Different ligand/ion 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 oligomeric state Different ligand/ion 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 oligomeric state Different ligand/ion 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 oligomeric state 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 | 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 oligomeric state 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 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 | 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 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 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 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 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 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 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 ligand/ion 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 oligomeric state 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 | 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 oligomeric state 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 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 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 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 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 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 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 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 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 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 oligomeric state 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 | 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 ligand/ion 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 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 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 oligomeric state 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 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 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 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 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 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 oligomeric state Different ligand/ion 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 oligomeric state Different ligand/ion 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 oligomeric state Different ligand/ion 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 oligomeric state Different ligand/ion 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 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 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 construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
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 oligomeric state 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 construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
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 construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
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 ligand/ion 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 oligomeric state Different ligand/ion 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 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 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 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 oligomeric state Different ligand/ion 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 oligomeric state 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 | 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 oligomeric state Different ligand/ion 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 284 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 5–157； UniProt 174–326 Author chain B； PDBConstruct 5–157； UniProt 174–326 |
