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3pk1

Crystal structure of Mcl-1 in complex with the BaxBH3 domain

Method: X-RAY DIFFRACTION Dmax: 78.2 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Induced myeloid leukemia cell differentiation protein Mcl-1

Homo sapiens

UniProt Q07820

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain A； UniProt 174–326 Fragment：Mcl-1 Bcl-2 like region, UNP residues 174-326 Apoptosis regulator BAX × 1 （Q07812） 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
2 Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain C； UniProt 174–326 Fragment：Mcl-1 Bcl-2 like region, UNP residues 174-326 Apoptosis regulator BAX × 1 （Q07812） 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

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

Apoptosis regulator BAX

OrganismNot specified

UniProt Q07812

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain B； UniProt 48–81 Fragment：BH3 domain, UNP residues 48-81 Induced myeloid leukemia cell differentiation protein Mcl-1 × 1 （Q07820） 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
2 Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain D； UniProt 48–81 Fragment：BH3 domain, UNP residues 48-81 Induced myeloid leukemia cell differentiation protein Mcl-1 × 1 （Q07820） 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

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 3PK1 Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1F16 SOLUTION STRUCTURE OF A PRO-APOPTOTIC PROTEIN BAX Deposited 2000-05-18 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–192（192 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6；305 K；Ionic strength (raw mmCIF value) 10 mM；Pressure AMBIENT
NMR sample composition 1MM BAX U-15N,13C; 10mM TRIS-ACETATE PH 6.0 2MM DTT
Resolution not provided
2K7W BAX Activation is Initiated at a Novel Interaction Site Deposited 2008-08-27 Different construct 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 1–192（192 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6；305 K；Ionic strength (raw mmCIF value) 50；Pressure ambient
NMR sample composition 0.1-0.2 mM [U-99% 15N] protein, 0.1-0.2 mM peptide, 90% H2O/10%D20 | 90% H2O/10%D20
Resolution not provided
2LR1 Structural Mechanism for Bax Inhibition by Cytomegalovirus Protein vMIA Deposited 2012-03-20 Different construct 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 1–192（192 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.2；310 K；Ionic strength (raw mmCIF value) 50；Pressure ambient
NMR sample composition 0.1 mM protein_1, 0.1 mM [U-100% 13C; U-100% 15N] protein_2, 20 mM potassium phosphate, 5 M [U-100% 2H] D2O, 50 M H2O, DTT, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 0.1 mM [U-100% 15N] protein_1, 0.1 mM protein_2, 20 mM potassium phosphate, 5 M [U-100% 2H] D2O, 50 M H2O, DTT, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
3PL7 Crystal structure of Bcl-xL in complex with the BaxBH3 domain Deposited 2010-11-14 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 48–81（34 aa） Fragment：BH3 domain, UNP residues 48-81
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8；293 K；13% Peg 6000, 0.2M CaCl2, 0.1M Tris, pH 8.0, VAPOR DIFFUSION, temperature 293K
Resolution 2.61 Å R-free 0.249
4BD2 Bax domain swapped dimer in complex with BidBH3 Deposited 2012-10-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1–171（171 aa） Fragment：RESIDUES 1-171
Mutation：YES No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions 1.4 M SODIUM CITRATE, 0.1 M SODIUM CACODYLATE PH 5.75
Resolution 2.21 Å R-free 0.227
4BD6 Bax domain swapped dimer in complex with BaxBH3 Deposited 2012-10-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1–171（171 aa） Fragment：RESIDUES 1-171
Chain C 48–81（34 aa） Fragment：RESIDUES 48-81
Mutation：YES No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions 1.4 M SODIUM CITRATE, 0.1 M SODIUM CACODYLATE PH 5.75
Resolution 2.49 Å R-free 0.285
4BD7 Bax domain swapped dimer induced by octylmaltoside Deposited 2012-10-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–171（171 aa） Fragment：RESIDUES 1-171
Chain B 1–171（171 aa） Fragment：RESIDUES 1-171
Mutation：YES Mutation：YES PR PRASEODYMIUM ION × 2 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions 1.8 M NH4SO4, 0.1 M HEPES PH 6.5, 10 MM PRCL3
Resolution 2.80 Å R-free 0.274
4BD7 Bax domain swapped dimer induced by octylmaltoside Deposited 2012-10-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–171（171 aa） Fragment：RESIDUES 1-171
Chain D 1–171（171 aa） Fragment：RESIDUES 1-171
Mutation：YES Mutation：YES No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions 1.8 M NH4SO4, 0.1 M HEPES PH 6.5, 10 MM PRCL3
Resolution 2.80 Å R-free 0.274
4BD8 Bax domain swapped dimer induced by BimBH3 with CHAPS Deposited 2012-10-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–171（171 aa） Fragment：RESIDUES 1-171
Chain B 1–171（171 aa） Fragment：RESIDUES 1-171
Mutation：YES Mutation：YES PR PRASEODYMIUM ION × 2 EDO 1,2-ETHANEDIOL × 7 X-RAY DIFFRACTION
X-ray crystallization conditions 1.8 M NH4SO4, 0.1 M HEPES PH 6.5, 10 MM PRCL3
Resolution 2.22 Å R-free 0.256
4BD8 Bax domain swapped dimer induced by BimBH3 with CHAPS Deposited 2012-10-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 1–171（171 aa） Fragment：RESIDUES 1-171
Chain D 1–171（171 aa） Fragment：RESIDUES 1-171
Mutation：YES Mutation：YES EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions 1.8 M NH4SO4, 0.1 M HEPES PH 6.5, 10 MM PRCL3
Resolution 2.22 Å R-free 0.256
4BDU Bax BH3-in-Groove dimer (GFP) Deposited 2012-10-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 53–128（76 aa） Fragment：BAX RESIDUES 53-128
Chain B 53–128（76 aa） Fragment：BAX RESIDUES 53-128
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions 10% PEG3350, 20% MPD, 0.5% CHAPS, 0.1 M TRIS PH 8.0
Resolution 3.00 Å R-free 0.246
4BDU Bax BH3-in-Groove dimer (GFP) Deposited 2012-10-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain C 53–128（76 aa） Fragment：BAX RESIDUES 53-128
Chain D 53–128（76 aa） Fragment：BAX RESIDUES 53-128
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions 10% PEG3350, 20% MPD, 0.5% CHAPS, 0.1 M TRIS PH 8.0
Resolution 3.00 Å R-free 0.246
4S0O Crystal Structure of the Autoinhibited Dimer of Pro-apoptotic BAX (I) Deposited 2015-01-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–192（192 aa）
Chain B 1–192（192 aa）
Mutation：P168G Mutation：P168G No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.2；293 K；1.6 M AMMONIUM SULFATE, 0.1 M BIS-TRIS , PH 6.2, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K
Resolution 1.90 Å R-free 0.265
4S0P Crystal Structure of the Autoinhibited Dimer of Pro-apoptotic BAX (II) Deposited 2015-01-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–192（192 aa）
Mutation：G67R No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.2；293 K；1.6 M AMMONIUM SULFATE, 0.1 M BIS-TRIS, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 3.25 Å R-free 0.270
4S0P Crystal Structure of the Autoinhibited Dimer of Pro-apoptotic BAX (II) Deposited 2015-01-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 1–192（192 aa）
Mutation：G67R No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.2；293 K；1.6 M AMMONIUM SULFATE, 0.1 M BIS-TRIS, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 3.25 Å R-free 0.270
4UF2 Deerpox virus DPV022 in complex with Bax BH3 Deposited 2014-12-23 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain B 50–77（28 aa） Fragment：BH3, UNP RESIDUES 50-77
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions pH 6；20% PEG 6000, 0.2M MES PH 6.0, 0,2M AMMONIUM SULPHATE.
Resolution 3.00 Å R-free 0.274
4ZIE Crystal Structure of core/latch dimer of Bax in complex with BimBH3 Deposited 2015-04-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1–166（166 aa）
Mutation：C62S C126S EDO 1,2-ETHANEDIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9；277 K；PEG6000, bicine
Resolution 1.80 Å R-free 0.229
4ZIF Crystal Structure of core/latch dimer of Bax in complex with BimBH3mini Deposited 2015-04-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1–166（166 aa）
Mutation：C62S C126S No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；Tri-sodium citrate, Sodium cacodylate
Resolution 2.40 Å R-free 0.255
4ZIG Crystal Structure of core/latch dimer of Bax in complex with BidBH3mini Deposited 2015-04-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1–166（166 aa）
Mutation：C62S, C126S No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；Tri-sodium citrate, Sodium cacodylate
Resolution 2.20 Å R-free 0.229
4ZIH Crystal Structure of core/latch dimer of Bax in complex with BimBH3mini Deposited 2015-04-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1–164（164 aa）
Mutation：C62S, C126S No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；Tri-sodium citrate, Sodium cacodylate
Resolution 2.50 Å R-free 0.233
4ZII Crystal Structure of core/latch dimer of BaxI66A in complex with BidBH3 Deposited 2015-04-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1–170（170 aa）
Mutation：C62S, C126S EDO 1,2-ETHANEDIOL × 10 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；Tri-sodium citrate, sodium cacodylate
Resolution 2.19 Å R-free 0.223
5W5X Crystal structure of BAXP168G in complex with an activating antibody Deposited 2017-06-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain A 1–192（192 aa）
Mutation：C62S C126S P168G EDO 1,2-ETHANEDIOL × 9 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；PEG 4000, HEPES
Resolution 2.50 Å R-free 0.243
5W5X Crystal structure of BAXP168G in complex with an activating antibody Deposited 2017-06-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain A 1–192（192 aa）
Mutation：C62S C126S P168G EDO 1,2-ETHANEDIOL × 18 ZN ZINC ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；PEG 4000, HEPES
Resolution 2.50 Å R-free 0.243
5W5Z Crystal structure of BAXP168G in complex with an activating antibody at high resolution Deposited 2017-06-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain A 32–192（161 aa） Fragment：UNP residues 32-192
Mutation：C62S C126S P168G EDO 1,2-ETHANEDIOL × 3 PG4 TETRAETHYLENE GLYCOL × 2 PGE TRIETHYLENE GLYCOL × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；Peg4000, MES
Resolution 2.00 Å R-free 0.268
5W60 Crystal structure of BAXP168G monomer cryo-protected with ethylene glycol Deposited 2017-06-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–192（192 aa）
Mutation：C62S C126S P168G SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；Ammonium sulfate, TRIS
Resolution 1.80 Å R-free 0.238
5W61 Crystal structure of BAXP168G monomer co-crystallized with glycerol Deposited 2017-06-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–192（192 aa）
Mutation：C62S C126S P168G No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；Ammonium sulfate, bis-TRIS, glycerol
Resolution 2.30 Å R-free 0.252
6EB6 Crystal structure of BAX W139A monomer Deposited 2018-08-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–192（192 aa）
Mutation：W139A FMT FORMIC ACID × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；Sodium formate, TCEP
Resolution 2.02 Å R-free 0.201
6L8V membrane-bound Bax helix2-helix5 domain Deposited 2019-11-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 53–128（76 aa）
Chain B 53–128（76 aa）
Mutation：C62S, C126S Mutation：C62S, C126S No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6；305 K；Ionic strength (raw mmCIF value) 100；Pressure 1
NMR sample composition 0.5 mM U-98% 15N;U-98% 13C;U-98% 2H human Bax core domain, 100 mM DMPC, 140 mM DHPC, 10 mM MES, 100 mM sodium chloride, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 0.6 mM U-98% 15N;U-98% 13C Bax a_2_a_5, 100 mM [U-2H] DMPC, 160 mM [U-2H] DHPC, 10 mM MES, 100 mM sodium chloride, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 0.4 mM U-98% 15N;U-2H Bax a_2_a_5, 120 mM [U-2H] DMPC, 200 mM [U-2H] DHPC, 10 mM MES, 100 mM sodium chloride, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 0.6 mM U-98% 15N;U-2H Bax a_2_a_5, 100 mM DMPC, 160 mM [U-2H] DHPC, 10 mM MES, 100 mM sodium chloride, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 0.4 mM U-98% 15N;U-15% 13C Bax a_2_a_5, 80 mM DMPC, 140 mM DHPC, 10 mM MES, 100 mM sodium chloride, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 0.4 mM U-98% 13C Bax a_2_a_5, 120 mM [U-2H] DMPC, 200 mM [U-2H] DHPC, 10 mM MES, 100 mM sodium chloride, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
6L95 transmembrane-domain of Bax Deposited 2019-11-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 166–192（27 aa）
Chain B 166–192（27 aa）
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 7.5；298 K；Ionic strength (raw mmCIF value) 150；Pressure 1
NMR sample composition 0.6 mM [U-98% 15N;U-98% 13C;U-98% 2H] human bax helix9, 0.1 % DPC, 25 mM HEPES, 150 mM sodium chloride, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 0.6 mM [U-98% 15N;U-98% 13C] human bax helix9, 0.1 % [U-2H] DPC, 25 mM HEPES, 150 mM sodium chloride, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 0.3 mM [U-98% 15N;U-2H] human bax helix9, 0.1 % [U-2H] DPC, 25 mM HEPES, 150 mM sodium chloride, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 0.4 mM [U-98% 15N;U-15% 13C] human bax helix9, 0.1 % DPC, 25 mM HEPES, 150 mM sodium chloride, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 0.3 mM [U-98% 13C] human bax helix9, 0.1 % [U-2H] DPC, 25 mM HEPES, 150 mM sodium chloride, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
6TRR Structural insight into tanapoxvirus mediated inhibition of apoptosis 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 × 4 PDB declaration: tetrameric
Chain B 50–77（28 aa）
Not recorded NA SODIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4；293 K；1.0 M Lithium Chloride, 0.1 M Citrate pH 4.0 20% PEG 6000
Resolution 2.12 Å R-free 0.254
6XY6 Structural insight into sheep-pox virus mediated inhibition of apoptosis Deposited 2020-01-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 50–77（28 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4；293 K；1.0 M Lithium chloride, 0.1 M Citrate pH 4.0, 20% w/vPEG 6000
Resolution 2.91 Å R-free 0.288
6XY6 Structural insight into sheep-pox virus mediated inhibition of apoptosis Deposited 2020-01-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 50–77（28 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4；293 K；1.0 M Lithium chloride, 0.1 M Citrate pH 4.0, 20% w/vPEG 6000
Resolution 2.91 Å R-free 0.288
6XY6 Structural insight into sheep-pox virus mediated inhibition of apoptosis Deposited 2020-01-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain F 50–77（28 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4；293 K；1.0 M Lithium chloride, 0.1 M Citrate pH 4.0, 20% w/vPEG 6000
Resolution 2.91 Å R-free 0.288
6XY6 Structural insight into sheep-pox virus mediated inhibition of apoptosis Deposited 2020-01-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain H 50–77（28 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4；293 K；1.0 M Lithium chloride, 0.1 M Citrate pH 4.0, 20% w/vPEG 6000
Resolution 2.91 Å R-free 0.288
6XY6 Structural insight into sheep-pox virus mediated inhibition of apoptosis Deposited 2020-01-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain J 50–77（28 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4；293 K；1.0 M Lithium chloride, 0.1 M Citrate pH 4.0, 20% w/vPEG 6000
Resolution 2.91 Å R-free 0.288
6XY6 Structural insight into sheep-pox virus mediated inhibition of apoptosis Deposited 2020-01-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 6 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain L 50–77（28 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4；293 K；1.0 M Lithium chloride, 0.1 M Citrate pH 4.0, 20% w/vPEG 6000
Resolution 2.91 Å R-free 0.288
6XY6 Structural insight into sheep-pox virus mediated inhibition of apoptosis Deposited 2020-01-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 7 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain N 50–77（28 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4；293 K；1.0 M Lithium chloride, 0.1 M Citrate pH 4.0, 20% w/vPEG 6000
Resolution 2.91 Å R-free 0.288
6XY6 Structural insight into sheep-pox virus mediated inhibition of apoptosis Deposited 2020-01-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 8 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain P 50–77（28 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4；293 K；1.0 M Lithium chloride, 0.1 M Citrate pH 4.0, 20% w/vPEG 6000
Resolution 2.91 Å R-free 0.288
7ADT Orf virus Apoptosis inhibitor ORFV125 Deposited 2020-09-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain C 50–77（28 aa）
Chain U 50–77（28 aa）
Not recorded EDO 1,2-ETHANEDIOL × 7 GOL GLYCEROL × 2 MG MAGNESIUM ION × 41 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；0.2 M Magnesium chloride hexahydrate, 0.1 M Bis-Tris pH 5.5, 25% PEG 3350
Resolution 2.21 Å R-free 0.259
8G1T Crystal structure of Bax core domain BH3-groove dimer - tetrameric fraction P21 Deposited 2023-02-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 53–128（76 aa）
Chain B 53–128（76 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；1.44 M sodium citrate, 0.01 M TCEP
Resolution 2.09 Å R-free 0.248
8G1T Crystal structure of Bax core domain BH3-groove dimer - tetrameric fraction P21 Deposited 2023-02-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 53–128（76 aa）
Chain D 53–128（76 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；1.44 M sodium citrate, 0.01 M TCEP
Resolution 2.09 Å R-free 0.248
8G1T Crystal structure of Bax core domain BH3-groove dimer - tetrameric fraction P21 Deposited 2023-02-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain E 53–128（76 aa）
Chain F 53–128（76 aa）
Not recorded EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；1.44 M sodium citrate, 0.01 M TCEP
Resolution 2.09 Å R-free 0.248
8G1T Crystal structure of Bax core domain BH3-groove dimer - tetrameric fraction P21 Deposited 2023-02-02 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain G 53–128（76 aa）
Chain H 53–128（76 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；1.44 M sodium citrate, 0.01 M TCEP
Resolution 2.09 Å R-free 0.248
8SPE Crystal structure of Bax core domain BH3-groove dimer - tetrameric fraction P31 Deposited 2023-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 53–128（76 aa）
Chain B 53–128（76 aa）
Chain C 53–128（76 aa）
Chain D 53–128（76 aa）
Not recorded ZN ZINC ION × 4 EDO 1,2-ETHANEDIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1 M NaMES pH 5.6, 27% PEG MME550, 0.01 M Zinc sulfate
Resolution 2.30 Å R-free 0.256
8SPE Crystal structure of Bax core domain BH3-groove dimer - tetrameric fraction P31 Deposited 2023-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain Q 53–128（76 aa）
Chain R 53–128（76 aa）
Chain S 53–128（76 aa）
Chain T 53–128（76 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1 M NaMES pH 5.6, 27% PEG MME550, 0.01 M Zinc sulfate
Resolution 2.30 Å R-free 0.256
8SPE Crystal structure of Bax core domain BH3-groove dimer - tetrameric fraction P31 Deposited 2023-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain G 53–128（76 aa）
Chain H 53–128（76 aa）
Chain U 53–128（76 aa）
Chain V 53–128（76 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1 M NaMES pH 5.6, 27% PEG MME550, 0.01 M Zinc sulfate
Resolution 2.30 Å R-free 0.256
8SPE Crystal structure of Bax core domain BH3-groove dimer - tetrameric fraction P31 Deposited 2023-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain E 53–128（76 aa）
Chain F 53–128（76 aa）
Chain I 53–128（76 aa）
Chain J 53–128（76 aa）
Not recorded ZN ZINC ION × 2 EDO 1,2-ETHANEDIOL × 3 PEG DI(HYDROXYETHYL)ETHER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1 M NaMES pH 5.6, 27% PEG MME550, 0.01 M Zinc sulfate
Resolution 2.30 Å R-free 0.256
8SPE Crystal structure of Bax core domain BH3-groove dimer - tetrameric fraction P31 Deposited 2023-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain K 53–128（76 aa）
Chain L 53–128（76 aa）
Chain M 53–128（76 aa）
Chain N 53–128（76 aa）
Not recorded ZN ZINC ION × 1 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1 M NaMES pH 5.6, 27% PEG MME550, 0.01 M Zinc sulfate
Resolution 2.30 Å R-free 0.256
8SPE Crystal structure of Bax core domain BH3-groove dimer - tetrameric fraction P31 Deposited 2023-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 6 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain O 53–128（76 aa）
Chain P 53–128（76 aa）
Chain W 53–128（76 aa）
Chain X 53–128（76 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1 M NaMES pH 5.6, 27% PEG MME550, 0.01 M Zinc sulfate
Resolution 2.30 Å R-free 0.256
8SPE Crystal structure of Bax core domain BH3-groove dimer - tetrameric fraction P31 Deposited 2023-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 7 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain Y 53–128（76 aa）
Chain Z 53–128（76 aa）
Chain a 53–128（76 aa）
Chain b 53–128（76 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1 M NaMES pH 5.6, 27% PEG MME550, 0.01 M Zinc sulfate
Resolution 2.30 Å R-free 0.256
8SPE Crystal structure of Bax core domain BH3-groove dimer - tetrameric fraction P31 Deposited 2023-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 8 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain c 53–128（76 aa）
Chain d 53–128（76 aa）
Chain e 53–128（76 aa）
Chain f 53–128（76 aa）
Not recorded ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1 M NaMES pH 5.6, 27% PEG MME550, 0.01 M Zinc sulfate
Resolution 2.30 Å R-free 0.256
8SPE Crystal structure of Bax core domain BH3-groove dimer - tetrameric fraction P31 Deposited 2023-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 9 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain g 53–128（76 aa）
Chain h 53–128（76 aa）
Chain i 53–128（76 aa）
Chain j 53–128（76 aa）
Not recorded ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1 M NaMES pH 5.6, 27% PEG MME550, 0.01 M Zinc sulfate
Resolution 2.30 Å R-free 0.256
8SPF Crystal structure of Bax core domain BH3-groove dimer - hexameric fraction with 2-stearoyl lysoPC Deposited 2023-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain A 53–128（76 aa）
Chain B 53–128（76 aa）
Chain C 53–128（76 aa）
Chain D 53–128（76 aa）
Chain E 53–128（76 aa）
Chain F 53–128（76 aa）
Not recorded 1GP SN-GLYCEROL-1-PHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 5 OCT N-OCTANE × 1 D12 DODECANE × 1 DD9 nonane × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1 M Hepes pH 7.5, 1.4 M trisodium citrate
Resolution 2.20 Å R-free 0.305
8SPZ Crystal structure of Bax core domain BH3-groove dimer - hexameric fraction with dioctanoyl phosphatidylserine Deposited 2023-05-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 53–128（76 aa）
Chain B 53–128（76 aa）
Not recorded SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.09 M DL maleate-MES-Tris pH 7, 2.25 M ammonium sulfate, 0.1 M trisodium citrate
Resolution 2.40 Å R-free 0.341
8SPZ Crystal structure of Bax core domain BH3-groove dimer - hexameric fraction with dioctanoyl phosphatidylserine Deposited 2023-05-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 53–128（76 aa）
Chain D 53–128（76 aa）
Not recorded SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.09 M DL maleate-MES-Tris pH 7, 2.25 M ammonium sulfate, 0.1 M trisodium citrate
Resolution 2.40 Å R-free 0.341
8SRX Crystal structure of BAK-BAX heterodimer with lysoPC Deposited 2023-05-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain B 53–128（76 aa）
Chain D 53–128（76 aa）
Not recorded K6G [(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] hexadecanoate × 3 ZN ZINC ION × 1 NA SODIUM ION × 2 PEG DI(HYDROXYETHYL)ETHER × 2 EDO 1,2-ETHANEDIOL × 2 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；281 K；0.1 M Bis-tris chloride pH 5.5, 25% PEG 3350, 200 mM sodium acetate
Resolution 2.09 Å R-free 0.265
8SRY Crystal structure of BAK-BAX heterodimer with C12E8 Deposited 2023-05-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain B 53–128（76 aa）
Chain D 53–128（76 aa）
Not recorded PG0 2-(2-METHOXYETHOXY)ETHANOL × 1 PEG DI(HYDROXYETHYL)ETHER × 2 N8E 3,6,9,12,15-PENTAOXATRICOSAN-1-OL × 1 P33 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL × 1 PG4 TETRAETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；281 K；30% PEG MME 2000, 0.1 M potassium thiocyanate, 0.01% C12E8
Resolution 2.40 Å R-free 0.248
8SVK Crystal structure of Bax D71N core domain BH3-groove dimer Deposited 2023-05-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 53–128（76 aa）
Chain B 53–128（76 aa）
Mutation：C62S, D71N, C126S Mutation：C62S, D71N, C126S PEG DI(HYDROXYETHYL)ETHER × 2 PGE TRIETHYLENE GLYCOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M sodium citrate, 20% PEG 3350
Resolution 2.25 Å R-free 0.287
8SVK Crystal structure of Bax D71N core domain BH3-groove dimer Deposited 2023-05-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 53–128（76 aa）
Chain D 53–128（76 aa）
Mutation：C62S, D71N, C126S Mutation：C62S, D71N, C126S PEG DI(HYDROXYETHYL)ETHER × 1 PGE TRIETHYLENE GLYCOL × 1 PG4 TETRAETHYLENE GLYCOL × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M sodium citrate, 20% PEG 3350
Resolution 2.25 Å R-free 0.287
9IXU Overall reconstruction of the Bax line Deposited 2024-07-29 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 8 PDB declaration: octameric
Chain A 1–192（192 aa）
Chain B 1–192（192 aa）
Chain C 1–192（192 aa）
Chain D 1–192（192 aa）
Chain E 1–192（192 aa）
Chain F 1–192（192 aa）
Chain G 1–192（192 aa）
Chain H 1–192（192 aa）
Not recorded No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.19 Å

35 other PDB entries and 60 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name BAX_HUMAN
Isoform —
PDB entities 2
Chains and sequence ranges Author chain B； PDBConstruct 1–34； UniProt 48–81 Author chain D； PDBConstruct 1–34； UniProt 48–81

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

SAXS profile for 3pk1

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 3pk1
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2. Structure Basics 2. Structure Basics

Entry ID entry_id3pk1
Deposition date deposition_date2010-11-11
Structure title titleCrystal structure of Mcl-1 in complex with the BaxBH3 domain
Keywords keywordsBcl-2 family fold, Regulation of apoptosis, Bax, mitochondria, APOPTOSIS-APOPTOSIS REGULATOR complex; APOPTOSIS/APOPTOSIS REGULATOR
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier23.53 Å
Radius of gyration Rg (electron density) rg_electron22.93 Å
Forward intensity I(0) i031758100.00
Molecular weight molecular_weight40068.0 kDa
Excluded volume excluded_volume48432 ų
Envelope volume envelope_volume58934 ų
Hydration-shell volume shell_volume21925 ų
Envelope diameter envelope_diameter77.1 Å
Shell Rg shell_rg29.34 Å
Envelope Rg envelope_rg23.13 Å
Shape Rg shape_rg23.00 Å
Total Rg total_rg23.49 Å
Total atoms total_atoms2691
Residues n_residues331
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax78.2 Å
Rg (real space) rg_real23.56 Å
Rg uncertainty (real space) rg_real_error0.61 Å
I(0) (real space) i0_real3.1760e+07
I(0) uncertainty (real space) i0_real_error4.9380e+05
Rg (reciprocal space) rg_reciprocal23.56 Å
I(0) (reciprocal space) i0_reciprocal31760000.0000
Solution quality estimate total_estimate0.8759
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary25.6 Å
Skewness Skewness skewness0.401
Kurtosis Kurtosis kurtosis-0.325
Angular range angular_range— – 0.3350 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha4152000.0000
Real-space data points n_real_points65
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.826; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.972; Smooth: 0.936
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (4)

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7. Fold Classification (SCOP + CATH) 2 domains

CATH v4.4 (2 domains)

Domain ID domain_id3pk1A01
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology437 — Apoptosis Regulator Bcl-x
Homologous superfamily homologous superfamily10 — Blc2-like
Domain ID domain_id3pk1C01
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology437 — Apoptosis Regulator Bcl-x
Homologous superfamily homologous superfamily10 — Blc2-like
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8. Citations (1)

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9. Files and Curves (10)