2nla

Crystal structure of the Mcl-1:mNoxaB BH3 complex

Method: X-RAY DIFFRACTION D_max: 50.4 Å Quality: GOOD

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1. Protein Identity and Related Structures Protein Identity & Related Structures

FUSION PROTEIN CONSISTING OF Induced myeloid leukemia cell differentiation protein Mcl-1 homolog

Homo sapiens

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Insufficient information Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain A； UniProt 152–189	Fragment：residues 171-208 and residues 209-327	Phorbol-12-myristate-13-acetate-induced protein 1 × 1 （Q9JM54）	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

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 2NLA	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1WSX Solution structure of MCL-1 Deposited 2004-11-12	Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 152–308（157 aa） Fragment：residues 152-308	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 6.7；298 K；Ionic strength (raw mmCIF value) 120mM；Pressure ambient NMR sample composition 1mM U-15N Mcl-1 \| 50mM Sodium Phoshate; 70mM Sodium Chloride; 0.04% Sodium Azide; 95% H2O, 5% D2O NMR sample composition 1mM U-13C,15N Mcl-1 \| 50mM Sodium Phoshate; 70mM Sodium Chloride; 0.04% Sodium Azide; 95% H2O, 5% D2O	Resolution not provided
2JM6 Solution structure of MCL-1 complexed with NOXAB Deposited 2006-10-17	Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 152–308（157 aa） Fragment：residues 152-308	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 6.7；298 K；Ionic strength (raw mmCIF value) 120；Pressure ambient NMR sample composition 0.5 mM [U-99% 13C, U-99% 15N] MCL_1, 0.5 mM NOXAB, 95% H2O, 5% D2O \| 95% H2O/5% D2O NMR sample composition 0.5 mM MCL-1, 0.5 mM [U-100% 13C, U-100% 15N] NOXAB, 95% H2O, 5% D2O \| 95% H2O/5% D2O NMR sample composition 0.5 mM [U-15N] MCL-1, 0.5 mM NOXAB, 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 mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 152–189（38 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 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 152–189（38 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 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 152–189（38 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
2ROC Solution structure of Mcl-1 Complexed with Puma Deposited 2008-03-17	Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 152–308（157 aa） Fragment：residues 152-308	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 6.7；298 K；Ionic strength (raw mmCIF value) 120 mM；Pressure ambient NMR sample composition 0.5mM [U-100% 13C; U-100% 15N] Mcl-1; 0.5mM Puma; 95% H2O/5% D2O \| 95% H2O/5% D2O NMR sample composition 0.5mM Mcl-1; 0.5mM [U-100% 13C; U-100% 15N] Puma; 95% H2O/5% D2O \| 95% H2O/5% D2O	Resolution not provided
2ROD Solution Structure of MCL-1 Complexed with NoxaA Deposited 2008-03-17	Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 152–308（157 aa） Fragment：residues 152-308	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 6.7；298 K；Ionic strength (raw mmCIF value) 120 mM；Pressure ambient NMR sample composition 0.5mM [U-100% 13C; U-100% 15N] Mcl-1; 0.5mM NoxaA; 95% H2O/5% D2O \| 95% H2O/5% D2O NMR sample composition 0.5mM Mcl-1; 0.5mM [U-100% 13C; U-100% 15N] NoxaA; 95% H2O/5% D2O \| 95% H2O/5% D2O	Resolution not provided
3D7V Crystal structure of Mcl-1 in complex with an Mcl-1 selective BH3 ligand Deposited 2008-05-22	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 152–189（38 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 ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 152–189（38 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
4BPI Mcl-1 bound to alpha beta Puma BH3 peptide 2 Deposited 2013-05-27	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Heteromer；Protein × 4 PDB declaration: tetrameric	Chain A 152–189（38 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 152–308（157 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
4G35 Mcl-1 in complex with a biphenyl cross-linked Noxa peptide. Deposited 2012-07-13	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 152–308（157 aa） Fragment：residues 152-308	Not recorded	4BP 4,4'-bis(bromomethyl)biphenyl × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；15% Peg 8000, 225 mM CaCl2, 2% Ethylene Glycol,50 mM Epps (pH 8.5), VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.00 Å R-free 0.239
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 153–221（69 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 153–221（69 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
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 152–189（38 aa） Fragment：UNP P97287 residues 152-189, UNP Q07820 residues 209-327 Chain C 152–189（38 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
6DM8 Understanding the Species Selectivity of Myeloid cell leukemia-1 (Mcl-1) inhibitors Deposited 2018-06-04	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 154–302（149 aa）	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 × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；PEG6000, Bicine	Resolution 2.70 Å R-free 0.288
6DM8 Understanding the Species Selectivity of Myeloid cell leukemia-1 (Mcl-1) inhibitors Deposited 2018-06-04	Different construct 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 154–302（149 aa）	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 × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；PEG6000, Bicine	Resolution 2.70 Å R-free 0.288
6DM8 Understanding the Species Selectivity of Myeloid cell leukemia-1 (Mcl-1) inhibitors Deposited 2018-06-04	Different construct 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 154–302（149 aa）	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 × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；PEG6000, Bicine	Resolution 2.70 Å R-free 0.288
6DM8 Understanding the Species Selectivity of Myeloid cell leukemia-1 (Mcl-1) inhibitors Deposited 2018-06-04	Different construct 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 154–302（149 aa）	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 × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；PEG6000, Bicine	Resolution 2.70 Å R-free 0.288
6DM8 Understanding the Species Selectivity of Myeloid cell leukemia-1 (Mcl-1) inhibitors Deposited 2018-06-04	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain E 154–302（149 aa）	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 × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；PEG6000, Bicine	Resolution 2.70 Å R-free 0.288
6DM8 Understanding the Species Selectivity of Myeloid cell leukemia-1 (Mcl-1) inhibitors Deposited 2018-06-04	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain F 154–302（149 aa）	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 × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；PEG6000, Bicine	Resolution 2.70 Å R-free 0.288
6DM8 Understanding the Species Selectivity of Myeloid cell leukemia-1 (Mcl-1) inhibitors Deposited 2018-06-04	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 7 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain G 154–302（149 aa）	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 × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；PEG6000, Bicine	Resolution 2.70 Å R-free 0.288
6DM8 Understanding the Species Selectivity of Myeloid cell leukemia-1 (Mcl-1) inhibitors Deposited 2018-06-04	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 8 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain H 154–302（149 aa）	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 × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；291 K；PEG6000, Bicine	Resolution 2.70 Å R-free 0.288

14 other PDB entries and 23 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	MCL1_MOUSE
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–38； UniProt 152–189

FUSION PROTEIN CONSISTING OF Induced myeloid leukemia cell differentiation protein Mcl-1 homolog

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	Insufficient information Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain A； UniProt 209–327	Fragment：residues 171-208 and residues 209-327	Phorbol-12-myristate-13-acetate-induced protein 1 × 1 （Q9JM54）	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

Other States of the Same Protein in the Database

Other PDB	Difference from Current Entry 2NLA	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
2KBW Solution Structure of human Mcl-1 complexed with human Bid_BH3 peptide Deposited 2008-12-09	Different construct Different oligomeric state Different 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 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 mutation/modification 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 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 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
2PQK X-ray crystal structure of human Mcl-1 in complex with Bim BH3 Deposited 2007-05-02	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 172–327（156 aa） Fragment：residues 172-327	Not recorded	ZN ZINC ION × 3 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.2M zinc acetate, 0.1M imidazole, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.00 Å R-free 0.229
2PQK X-ray crystal structure of human Mcl-1 in complex with Bim BH3 Deposited 2007-05-02	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric	Chain A 172–327（156 aa） Fragment：residues 172-327	Not recorded	ZN ZINC ION × 12 NA SODIUM ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.2M zinc acetate, 0.1M imidazole, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.00 Å R-free 0.229
2PQK X-ray crystal structure of human Mcl-1 in complex with Bim BH3 Deposited 2007-05-02	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric	Chain A 172–327（156 aa） Fragment：residues 172-327	Not recorded	ZN ZINC ION × 12 NA SODIUM ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.2M zinc acetate, 0.1M imidazole, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.00 Å R-free 0.229
2PQK X-ray crystal structure of human Mcl-1 in complex with Bim BH3 Deposited 2007-05-02	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain A 172–327（156 aa） Fragment：residues 172-327	Not recorded	ZN ZINC ION × 6 NA SODIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.2M zinc acetate, 0.1M imidazole, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.00 Å R-free 0.229
2PQK X-ray crystal structure of human Mcl-1 in complex with Bim BH3 Deposited 2007-05-02	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain A 172–327（156 aa） Fragment：residues 172-327	Not recorded	ZN ZINC ION × 6 NA SODIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.2M zinc acetate, 0.1M imidazole, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.00 Å R-free 0.229
2PQK X-ray crystal structure of human Mcl-1 in complex with Bim BH3 Deposited 2007-05-02	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 172–327（156 aa） Fragment：residues 172-327	Not recorded	ZN ZINC ION × 3 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.2M zinc acetate, 0.1M imidazole, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.00 Å R-free 0.229
3D7V Crystal structure of Mcl-1 in complex with an Mcl-1 selective BH3 ligand Deposited 2008-05-22	Different construct Different 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 ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 209–327（119 aa） Fragment：Fusion protein of mouse Mcl-1 residues 152-189 and human Mcl-1 residues 209-327	Not recorded	ZN ZINC ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.75；298 K；0.15M zinc acetate, 0.15 M imidizole, pH 5.75, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.40 Å R-free 0.251
3KJ0 Mcl-1 in complex with Bim BH3 mutant I2dY Deposited 2009-11-02	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 172–327（156 aa） Fragment：(UNP 172-326)	Not recorded	TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；0.1 M Tris, 45% MPD, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.70 Å R-free 0.224
3KJ1 Mcl-1 in complex with Bim BH3 mutant I2dA Deposited 2009-11-02	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 172–327（156 aa） Fragment：(UNP 172-322)	Not recorded	ZN ZINC ION × 5 ACT ACETATE ION × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.1 M Imidazole, 0.2 M Zinc Acetate, 16% PEG 400, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.95 Å R-free 0.213
3KJ1 Mcl-1 in complex with Bim BH3 mutant I2dA Deposited 2009-11-02	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric	Chain A 172–327（156 aa） Fragment：(UNP 172-322)	Not recorded	ZN ZINC ION × 20 ACT ACETATE ION × 4 CL CHLORIDE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.1 M Imidazole, 0.2 M Zinc Acetate, 16% PEG 400, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.95 Å R-free 0.213
3KJ2 Mcl-1 in complex with Bim BH3 mutant F4aE Deposited 2009-11-02	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 172–327（156 aa） Fragment：(UNP 172-322)	Not recorded	ZN ZINC ION × 4 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.1 M Imidazole, 0.2 M Zinc Acetate, 2% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.35 Å R-free 0.247
3KJ2 Mcl-1 in complex with Bim BH3 mutant F4aE Deposited 2009-11-02	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric	Chain A 172–327（156 aa） Fragment：(UNP 172-322)	Not recorded	ZN ZINC ION × 16 ACT ACETATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.1 M Imidazole, 0.2 M Zinc Acetate, 2% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.35 Å R-free 0.247
3KZ0 MCL-1 complex with MCL-1-specific selected peptide Deposited 2009-12-07	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 172–327（156 aa） Fragment：human MCL-1	Not recorded	ZN ZINC ION × 3 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；0.2 M zinc sulfate, 0.1 M imidazole, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.35 Å R-free 0.270
3KZ0 MCL-1 complex with MCL-1-specific selected peptide Deposited 2009-12-07	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 172–327（156 aa） Fragment：human MCL-1	Not recorded	ZN ZINC ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；0.2 M zinc sulfate, 0.1 M imidazole, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.35 Å R-free 0.270
3MK8 The MCL-1 BH3 Helix is an Exclusive MCL-1 Inhibitor and Apoptosis Sensitizer Deposited 2010-04-14	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 172–327（156 aa） Fragment：MCL-1, residues 172-327 Chain B 208–228（21 aa） Fragment：MCL-1, residues 208-228	Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；PEG MME 2000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K	Resolution 2.32 Å R-free 0.275
3PK1 Crystal structure of Mcl-1 in complex with the BaxBH3 domain Deposited 2010-11-11	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 174–326（153 aa） Fragment：Mcl-1 Bcl-2 like region, UNP residues 174-326	Not recorded	CD CADMIUM ION × 10	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；1M Sodium Acetate, 0.1M Hepes, 25mM Cadmium Sulfate, 5mM TCEP, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.49 Å R-free 0.245
3PK1 Crystal structure of Mcl-1 in complex with the BaxBH3 domain Deposited 2010-11-11	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 174–326（153 aa） Fragment：Mcl-1 Bcl-2 like region, UNP residues 174-326	Not recorded	CD CADMIUM ION × 8	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；1M Sodium Acetate, 0.1M Hepes, 25mM Cadmium Sulfate, 5mM TCEP, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.49 Å R-free 0.245
3TWU Crystal structure of ARC4 from human Tankyrase 2 in complex with peptide from human MCL1 Deposited 2011-09-22	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 73–88（16 aa） Fragment：UNP residues 73-88	Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.1 M HEPES-NaOH pH 6.5, 0.2 M NaOAc, 35% PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.80 Å R-free 0.228
3WIX Crystal structure of Mcl-1 in complex with compound 4 Deposited 2013-09-26	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 172–327（156 aa） Fragment：UNP RESIDUES 172-327	Not recorded	LC3 7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.1M Tris pH 8.0, 0.2M sodium isothiocyanate, 20% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.90 Å R-free 0.291
3WIX Crystal structure of Mcl-1 in complex with compound 4 Deposited 2013-09-26	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 172–327（156 aa） Fragment：UNP RESIDUES 172-327	Not recorded	LC3 7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.1M Tris pH 8.0, 0.2M sodium isothiocyanate, 20% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.90 Å R-free 0.291
3WIX Crystal structure of Mcl-1 in complex with compound 4 Deposited 2013-09-26	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 172–327（156 aa） Fragment：UNP RESIDUES 172-327	Not recorded	LC3 7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.1M Tris pH 8.0, 0.2M sodium isothiocyanate, 20% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.90 Å R-free 0.291
3WIX Crystal structure of Mcl-1 in complex with compound 4 Deposited 2013-09-26	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 172–327（156 aa） Fragment：UNP RESIDUES 172-327	Not recorded	LC3 7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.1M Tris pH 8.0, 0.2M sodium isothiocyanate, 20% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 1.90 Å R-free 0.291
3WIY Crystal structure of Mcl-1 in complex with compound 10 Deposited 2013-09-26	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 172–327（156 aa） Fragment：UNP RESIDUES 172-327	Not recorded	LC6 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M Bis-tris pH 6.5, 22% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.15 Å R-free 0.283
3WIY Crystal structure of Mcl-1 in complex with compound 10 Deposited 2013-09-26	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 172–327（156 aa） Fragment：UNP RESIDUES 172-327	Not recorded	LC6 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M Bis-tris pH 6.5, 22% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.15 Å R-free 0.283
3WIY Crystal structure of Mcl-1 in complex with compound 10 Deposited 2013-09-26	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 172–327（156 aa） Fragment：UNP RESIDUES 172-327	Not recorded	LC6 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M Bis-tris pH 6.5, 22% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.15 Å R-free 0.283
3WIY Crystal structure of Mcl-1 in complex with compound 10 Deposited 2013-09-26	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 172–327（156 aa） Fragment：UNP RESIDUES 172-327	Not recorded	LC6 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M Bis-tris pH 6.5, 22% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.15 Å R-free 0.283
3WIY Crystal structure of Mcl-1 in complex with compound 10 Deposited 2013-09-26	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 172–327（156 aa） Fragment：UNP RESIDUES 172-327	Not recorded	LC6 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M Bis-tris pH 6.5, 22% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.15 Å R-free 0.283
3WIY Crystal structure of Mcl-1 in complex with compound 10 Deposited 2013-09-26	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain F 172–327（156 aa） Fragment：UNP RESIDUES 172-327	Not recorded	LC6 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M Bis-tris pH 6.5, 22% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.15 Å R-free 0.283
4BPI Mcl-1 bound to alpha beta Puma BH3 peptide 2 Deposited 2013-05-27	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Heteromer；Protein × 4 PDB declaration: tetrameric	Chain A 209–327（119 aa） Fragment：FUSION PROTEIN OF MOUSE MCL-1, RESIDUES 152-189 AND HUMAN MCL-1, RESIDUES 209-327	Not recorded	CD CADMIUM ION × 10	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；0.1M HEPES, PH7.5 1M SODIUM ACETATE, 0.05M CADMIUM SULPHATE	Resolution 1.98 Å R-free 0.243
4BPJ Mcl-1 bound to alpha beta Puma BH3 peptide 3 Deposited 2013-05-27	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Heteromer；Protein × 4 PDB declaration: tetrameric	Chain A 209–327（119 aa） Fragment：FUSION PROTEIN OF MOUSE MCL-1, RESIDUES 152-189 AND HUMAN MCL-1 RESIDUES, 209-327	Not recorded	ZN ZINC ION × 10 CL CHLORIDE ION × 8	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；0.2M IMADAZOLE, PH7.0 0.2M ZINC ACETATE	Resolution 1.60 Å R-free 0.230
4HW2 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 172–323（152 aa）	Not recorded	19H 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid × 1 PGE TRIETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.80 Å R-free 0.245
4HW2 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 172–323（152 aa）	Not recorded	19H 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid × 1 PGE TRIETHYLENE GLYCOL × 2 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.80 Å R-free 0.245
4HW2 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 172–323（152 aa）	Not recorded	19H 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.80 Å R-free 0.245
4HW2 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 172–323（152 aa）	Not recorded	19H 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.80 Å R-free 0.245
4HW2 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 172–323（152 aa）	Not recorded	19H 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.80 Å R-free 0.245
4HW2 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain F 172–323（152 aa）	Not recorded	19H 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.80 Å R-free 0.245
4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 172–323（152 aa）	Not recorded	19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.40 Å R-free 0.263
4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 10 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain J 172–323（152 aa）	Not recorded	19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.40 Å R-free 0.263
4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 11 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain K 172–323（152 aa）	Not recorded	19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.40 Å R-free 0.263
4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 12 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain L 172–323（152 aa）	Not recorded	19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.40 Å R-free 0.263
4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 172–323（152 aa）	Not recorded	19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.40 Å R-free 0.263
4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 172–323（152 aa）	Not recorded	19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.40 Å R-free 0.263
4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 172–323（152 aa）	Not recorded	19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.40 Å R-free 0.263
4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 172–323（152 aa）	Not recorded	19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.40 Å R-free 0.263
4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain F 172–323（152 aa）	Not recorded	19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.40 Å R-free 0.263
4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain G 172–323（152 aa）	Not recorded	19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.40 Å R-free 0.263
4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain H 172–323（152 aa）	Not recorded	19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.40 Å R-free 0.263
4HW3 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 9 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain I 172–323（152 aa）	Not recorded	19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；30% PEG3350, 0.2M MgCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.40 Å R-free 0.263
4HW4 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 172–327（156 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；25% PEG3350, 0.2M NaCl, 0.1M Bis-Tris, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.53 Å R-free 0.184
4HW4 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07	Different construct Different oligomeric state Different 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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 173–327（155 aa）	Not recorded	GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；18% PEG 20000, 0.1 M TRIS pH 8.0	Resolution 1.43 Å R-free 0.176
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 24 PDB declaration: 24-meric	Chain A 171–327（157 aa） Fragment：UNP residues 171-327 Chain C 171–327（157 aa） Fragment：UNP residues 171-327 Chain E 171–327（157 aa） Fragment：UNP residues 171-327 Chain G 171–327（157 aa） Fragment：UNP residues 171-327 Chain I 171–327（157 aa） Fragment：UNP residues 171-327 Chain K 171–327（157 aa） Fragment：UNP residues 171-327 Chain M 171–327（157 aa） Fragment：UNP residues 171-327 Chain O 171–327（157 aa） Fragment：UNP residues 171-327 Chain Q 171–327（157 aa） Fragment：UNP residues 171-327 Chain S 171–327（157 aa） Fragment：UNP residues 171-327 Chain U 171–327（157 aa） Fragment：UNP residues 171-327 Chain W 171–327（157 aa） Fragment：UNP residues 171-327	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride	Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 10 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain Q 171–327（157 aa） Fragment：UNP residues 171-327	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride	Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 11 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain S 171–327（157 aa） Fragment：UNP residues 171-327	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride	Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 12 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain U 171–327（157 aa） Fragment：UNP residues 171-327	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride	Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 13 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain W 171–327（157 aa） Fragment：UNP residues 171-327	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride	Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 171–327（157 aa） Fragment：UNP residues 171-327	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride	Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 171–327（157 aa） Fragment：UNP residues 171-327	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride	Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 171–327（157 aa） Fragment：UNP residues 171-327	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride	Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 5 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain G 171–327（157 aa） Fragment：UNP residues 171-327	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride	Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 6 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain I 171–327（157 aa） Fragment：UNP residues 171-327	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride	Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 7 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain K 171–327（157 aa） Fragment：UNP residues 171-327	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride	Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 8 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain M 171–327（157 aa） Fragment：UNP residues 171-327	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride	Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23	Different construct Different oligomeric state Different 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 oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 172–350（179 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 9.5；298 K；1.27 M sodium citrate, CAPS pH 10.5 or CHES pH 9.5	Resolution 2.74 Å R-free 0.230
5JSB Crystal structure of Mcl1-inhibitor complex Deposited 2016-05-07	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 172–350（179 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 9.5；298 K；1.27 M sodium citrate, CAPS pH 10.5 or CHES pH 9.5	Resolution 2.74 Å R-free 0.230
5JSB Crystal structure of Mcl1-inhibitor complex Deposited 2016-05-07	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 172–350（179 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 9.5；298 K；1.27 M sodium citrate, CAPS pH 10.5 or CHES pH 9.5	Resolution 2.74 Å R-free 0.230
5JSB Crystal structure of Mcl1-inhibitor complex Deposited 2016-05-07	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain G 172–350（179 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 9.5；298 K；1.27 M sodium citrate, CAPS pH 10.5 or CHES pH 9.5	Resolution 2.74 Å R-free 0.230
5JSB Crystal structure of Mcl1-inhibitor complex Deposited 2016-05-07	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 5 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain I 172–350（179 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 9.5；298 K；1.27 M sodium citrate, CAPS pH 10.5 or CHES pH 9.5	Resolution 2.74 Å R-free 0.230
5JSB Crystal structure of Mcl1-inhibitor complex Deposited 2016-05-07	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 6 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain K 172–350（179 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 9.5；298 K；1.27 M sodium citrate, CAPS pH 10.5 or CHES pH 9.5	Resolution 2.74 Å R-free 0.230
5LOF Crystal structure of the MBP-MCL1 complex with highly selective and potent inhibitor of MCL1 Deposited 2016-08-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 173–321（149 aa）	Mutation：K194A, K197A, R201A,K194A, K197A, R201A	70R (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-[2,2,2-tris(fluoranyl)ethyl]pyrazol-3-yl]methoxy]phenyl]propanoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；284 K；25% PEG3350, 0.2M Magnesium Formate, 1mM Maltose	Resolution 2.20 Å R-free 0.235
5MES MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 29 Deposited 2016-11-16	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Heteromer；Protein × 3 PDB declaration: trimeric	Chain A 241–327（87 aa）	Not recorded	7LT (5~{R},13~{S},17~{S})-5-[[4-chloranyl-3-(2-phenylethyl)phenyl]methyl]-13-[(4-chlorophenyl)methyl]-8-methyl-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20(25),21,23-triene-3,7,15,26-tetrone × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 8K 10%w/v, PEG 1500 10%w/v	Resolution 2.24 Å R-free 0.230
5MEV MCL1 FAB COMPLEX IN COMPLEX WITH COMPOUND 21 Deposited 2016-11-16	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Heteromer；Protein × 3 PDB declaration: trimeric	Chain A 241–327（87 aa）	Not recorded	7LW (5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG 8K 10%w/v, PEG 1500 10%w/v	Resolution 2.94 Å R-free 0.302
5UUM Human Mcl-1 in complex with a Bfl-1-specific selected peptide Deposited 2017-02-17	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 172–325（154 aa） Fragment：UNP residues 172-325	Not recorded	ZN ZINC ION × 4 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；0.2 M zinc sulfate, 0.1 M imidazole (pH 6.5), and 3% 6-aminohexanoic acid	Resolution 2.35 Å R-free 0.251
5UUM Human Mcl-1 in complex with a Bfl-1-specific selected peptide Deposited 2017-02-17	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 172–325（154 aa） Fragment：UNP residues 172-325	Not recorded	ZN ZINC ION × 4 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；0.2 M zinc sulfate, 0.1 M imidazole (pH 6.5), and 3% 6-aminohexanoic acid	Resolution 2.35 Å R-free 0.251
5VKC Crystal structure of MCL-1 in complex with a BIM competitive inhibitor Deposited 2017-04-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 174–326（153 aa） Chain B 174–326（153 aa）	Not recorded	9EA 7-(3-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-1,5-dimethyl-1H-pyrazol-4-yl)-3-{3-[(naphthalen-1-yl)oxy]propyl}-1-[(pyridin-3-yl)methyl]-1H-indole-2-carboxylic acid × 2 ZN ZINC ION × 10	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 8.8；277 K；7%(w/v) PEG 8000, 0.1M Tris-HCl, pH 8.8, 0.2M zinc acetate	Resolution 2.31 Å R-free 0.222
5VX2 Mcl-1 in complex with Bim-h3Pc-RT Deposited 2017-05-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Heteromer；Protein × 4 PDB declaration: tetrameric	Chain A 209–327（119 aa） Fragment：UNP P97287 residues 152-189, UNP Q07820 residues 209-327 Chain C 209–327（119 aa） Fragment：UNP P97287 residues 152-189, UNP Q07820 residues 209-327	Not recorded	EDO 1,2-ETHANEDIOL × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；281 K；20 % PEG 3000, 100 mM trisodium citrate buffered with citric acid pH 5.5	Resolution 1.85 Å R-free 0.210
5W89 Crystal structure of human Mcl-1 in complex with modified Bim BH3 peptide SAH-MS1-18 Deposited 2017-06-21	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 172–321（150 aa） Fragment：UNP residues 172-321	Not recorded	ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；300 K；Reservior: 25% PEG 3350, 50mM Tris pH 9.0, 0.2 M Ammonium acetate; Protein: 408 uM in 20 mM TRis , 10 mM TCEP, 5mM Zn2SO4	Resolution 1.42 Å R-free 0.185
5W8F Crystal structure of human Mcl-1 in complex with modified Bim BH3 peptide SAH-MS1-14 Deposited 2017-06-21	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 172–320（149 aa） Fragment：UNP residues 172-320	Not recorded	ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；300 K；Reservior : 25% PEG 3350, 50mM Tris pH 9.0, 0.2 M Ammonium acetate; Protein: 408 uM in 20 mM TRis , 10 mM TCEP, 5mM Zn2SO4	Resolution 1.85 Å R-free 0.289
6B4L Crystal structure of MCL-1 in complex with a BIM competitive inhibitor Deposited 2017-09-26	Different construct Different 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 oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 172–324（153 aa）	Not recorded	ZN ZINC ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；25% PEG 3350, 50 mM BIS-Tris pH 8.5, 50 mM NH4CH3CO2	Resolution 1.95 Å R-free 0.240
6MBD Human Mcl-1 in complex with the designed peptide dM1 Deposited 2018-08-29	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 172–324（153 aa）	Not recorded	ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；25% PEG 3350, 50 mM BIS-Tris pH 8.5, 50 mM NH4CH3CO2	Resolution 1.95 Å R-free 0.240
6MBE Human Mcl-1 in complex with the designed peptide dM7 Deposited 2018-08-29	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 172–323（152 aa）	Not recorded	CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；1.4 M sodium citrate pH 6.5, 0.1 M HEPES pH 7.5	Resolution 2.25 Å R-free 0.221
6NE5 Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors that Demonstrate in vivo Activity in Mouse Xenograft Models of Human Cancer Deposited 2018-12-17	Different construct Different 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 oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 174–327（154 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PCPT 0.1M pH 7.5, PEG 3350 15%w/v, MgCl2 0.1M	Resolution 1.90 Å R-free 0.205
6QB4 Mcl1-scFv complex with an indole acid inhibitor Deposited 2018-12-20	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 174–327（154 aa）	Not recorded	HVN 3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PCPT 0.1M pH 7.5, PEG 3350 15%w/v, MgCl2 0.1M	Resolution 2.38 Å R-free 0.231
6QB6 Mcl1 in complex with a Fab Deposited 2018-12-20	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain A 174–327（154 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；54.5 mM PCTP4 45.5 mM PCTP10 15 %w/v PEG-2000 MME	Resolution 2.24 Å R-free 0.232
6QFC Structure of an anti-Mcl1 scFv Deposited 2019-01-09	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 174–327（154 aa）	Not recorded	DMS DIMETHYL SULFOXIDE × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；12% PEG10k, 0.1M PCTP pH 7.4, 10% DMSO	Resolution 1.96 Å R-free 0.219
6QFI Structure of human Mcl-1 in complex with BIM BH3 peptide Deposited 2019-01-10	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 171–327（157 aa）	Not recorded	ZN ZINC ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.75；293 K；0.2M zinc acetate, 0.2M Imidazole pH 5.75	Resolution 2.40 Å R-free 0.236
6QFM Structure of human Mcl-1 in complex with PUMA BH3 peptide Deposited 2019-01-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 171–327（157 aa）	Mutation：E173D, D241G, L246F, I251V, S255K, T280S, I281V, C286F, S293T, E322Q	ZN ZINC ION × 3 CL CHLORIDE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；100 mM imidazole buffer pH 7.0, 50 mM zinc acetate and 20-25% polyethylene glycol (PEG) 3350	Resolution 2.00 Å R-free 0.261
6QFQ Structure of human Mcl-1 in complex with indole acid inhibitor Deposited 2019-01-10	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 171–327（157 aa）	Not recorded	J3E 7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；292 K；0.1M BisTRIS buffer pH 6.5, 20% PEGMME5K	Resolution 1.60 Å R-free 0.255
6QGD Structure of human Mcl-1 in complex with thienopyrimidine inhibitor Deposited 2019-01-11	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 173–321（149 aa）	Not recorded	J1N 2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid × 1 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；284 K；25% PEG3350, 0.2M MAGNESIUM FORMATE, 1MM MALTOSE	Resolution 1.80 Å R-free 0.208
6QXJ Structure of MBP-Mcl-1 in complex with compound 6a Deposited 2019-03-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 173–321（149 aa）	Mutation：K194A, K197A, R201A,K194A, K197A, R201A	JKQ (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid × 1 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；279 K；25% PEG3350, 0.2M MAGNESIUM FORMATE,1MM MALTOSE	Resolution 1.70 Å R-free 0.203
6QYK Structure of MBP-Mcl-1 in complex with compound 7a Deposited 2019-03-09	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 173–321（149 aa）	Not recorded	JLB (2~{R})-2-[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；284 K；25% PEG3350, 0.2M MAGNESIUM FORMATE, 1MM MALTOSE	Resolution 2.30 Å R-free 0.266
6QYL Structure of MBP-Mcl-1 in complex with compound 8a Deposited 2019-03-09	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 173–321（149 aa）	Not recorded	JLE (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid × 1 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；284 K；25% PEG3350, 0.2M MAGNESIUM FORMATE, 1MM MALTOSE	Resolution 2.20 Å R-free 0.235
6QYN Structure of MBP-Mcl-1 in complex with compound 10d Deposited 2019-03-09	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 173–321（149 aa）	Not recorded	JL8 (2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；284 K；25% PEG3350, 0.2M MAGNESIUM FORMATE, 1MM MALTOSE	Resolution 2.50 Å R-free 0.251
6QYO Structure of MBP-Mcl-1 in complex with compound 18a Deposited 2019-03-09	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 173–321（149 aa）	Not recorded	JLH (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；284 K；25% PEG3350, 0.2M MAGNESIUM FORMATE, 1MM MALTOSE	Resolution 2.10 Å R-free 0.221
6QYP Structure of Mcl-1 in complex with compound 13 Deposited 2019-03-09	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 171–327（157 aa）	Not recorded	JL5 (2~{R})-2-[5-[3-chloranyl-2-methyl-5-(4-methylpiperazin-1-yl)-4-oxidanyl-phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.05M BIS-TRIS pH 6.5; 30% Pentaerythritol ethoxylate (15/4 EO/OH), 0.05M Ammonium Sulphate	Resolution 2.20 Å R-free 0.253
6QZ5 Structure of Mcl-1 in complex with compound 8a Deposited 2019-03-11	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 171–327（157 aa）	Not recorded	JLE (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.05M BIS-TRIS pH 6.5, 30% v/v Pentaerythritol ethoxylate (15/4 EO/OH), 0.05M Ammonium Sulphate	Resolution 2.00 Å R-free 0.225
6QZ6 Structure of Mcl-1 in complex with compound 8b Deposited 2019-03-11	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 171–327（157 aa）	Not recorded	JLE (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.05M BIS-TRIS pH 6.5, 30% v/v Pentaerythritol ethoxylate (15/4 EO/OH), 0.05M Ammonium Sulphate	Resolution 1.90 Å R-free 0.254
6QZ7 Structure of MBP-Mcl-1 in complex with compound 8b Deposited 2019-03-11	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 173–321（149 aa）	Not recorded	JLE (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid × 1 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；284 K；25% PEG3350, 0.2M MAGNESIUM FORMATE, 1MM MALTOSE	Resolution 2.20 Å R-free 0.211
6QZ8 Structure of Mcl-1 in complex with compound 10d Deposited 2019-03-11	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 171–327（157 aa）	Not recorded	JL8 (2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.05M BIS-TRIS pH 6.5, 30% v/v Pentaerythritol ethoxylate (15/4 EO/OH), 0.05M Ammonium Sulphate	Resolution 2.15 Å R-free 0.286
6QZB Structure of Mcl-1 in complex with compound 8d Deposited 2019-03-11	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 171–327（157 aa）	Not recorded	JLK (2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.05M BIS-TRIS pH 6.5, 30% v/v Pentaerythritol ethoxylate (15/4 EO/OH), 0.05M Ammonium Sulphate	Resolution 2.00 Å R-free 0.269
6STJ Selective Affimers Recognize BCL-2 Family Proteins Through Non-Canonical Structural Motifs Deposited 2019-09-10	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric	Chain A 173–327（155 aa） Chain B 173–327（155 aa） Chain C 173–327（155 aa） Chain D 173–327（155 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.6；293 K；30% PEG MME 2K, 0.2M ammonium sulfate, 0.1M sodium acetate pH4.6	Resolution 2.20 Å R-free 0.289
6U63 Mcl-1 bound to compound 17 Deposited 2019-08-29	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 171–323（153 aa）	Not recorded	Q0D 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；23 % PEG 3350, 0.1 M Tris pH 8.0	Resolution 2.75 Å R-free 0.262
6U63 Mcl-1 bound to compound 17 Deposited 2019-08-29	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 171–323（153 aa）	Not recorded	Q0D 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；23 % PEG 3350, 0.1 M Tris pH 8.0	Resolution 2.75 Å R-free 0.262
6U63 Mcl-1 bound to compound 17 Deposited 2019-08-29	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 171–323（153 aa）	Not recorded	Q0D 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；23 % PEG 3350, 0.1 M Tris pH 8.0	Resolution 2.75 Å R-free 0.262
6U63 Mcl-1 bound to compound 17 Deposited 2019-08-29	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 171–323（153 aa）	Not recorded	Q0D 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；23 % PEG 3350, 0.1 M Tris pH 8.0	Resolution 2.75 Å R-free 0.262
6U64 Mcl-1 bound to compound 17 Deposited 2019-08-29	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 171–320（150 aa）	Not recorded	Q0G 5-[(2-phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；30% PEG 3350, 0.2 mM MgCl2 and 0.1 M ADA pH 6.5	Resolution 2.55 Å R-free 0.239
6U65 Mcl-1 bound to compound 19 Deposited 2019-08-29	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 171–323（153 aa）	Not recorded	Q0A 2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1 EDO 1,2-ETHANEDIOL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；18% PEG 3350, 200 mM NH4 Acetate, 100 mM Bis-Tris pH 6.5	Resolution 2.09 Å R-free 0.222
6U65 Mcl-1 bound to compound 19 Deposited 2019-08-29	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 171–323（153 aa）	Not recorded	Q0A 2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1 EDO 1,2-ETHANEDIOL × 1 ACT ACETATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；18% PEG 3350, 200 mM NH4 Acetate, 100 mM Bis-Tris pH 6.5	Resolution 2.09 Å R-free 0.222
6U65 Mcl-1 bound to compound 19 Deposited 2019-08-29	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 171–323（153 aa）	Not recorded	Q0A 2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1 EDO 1,2-ETHANEDIOL × 1 ACT ACETATE ION × 2 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；18% PEG 3350, 200 mM NH4 Acetate, 100 mM Bis-Tris pH 6.5	Resolution 2.09 Å R-free 0.222
6U65 Mcl-1 bound to compound 19 Deposited 2019-08-29	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 171–323（153 aa）	Not recorded	Q0A 2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1 EDO 1,2-ETHANEDIOL × 1 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；18% PEG 3350, 200 mM NH4 Acetate, 100 mM Bis-Tris pH 6.5	Resolution 2.09 Å R-free 0.222
6U67 Mcl-1 bound to compound 24 Deposited 2019-08-29	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 171–323（153 aa）	Not recorded	Q01 2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid × 3 BNL BIPHENYL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；20% (w/v) PEG-1000, 0.1 M Tris pH 7.0	Resolution 1.84 Å R-free 0.222
6U67 Mcl-1 bound to compound 24 Deposited 2019-08-29	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 171–323（153 aa）	Not recorded	Q01 2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid × 3 BNL BIPHENYL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；20% (w/v) PEG-1000, 0.1 M Tris pH 7.0	Resolution 1.84 Å R-free 0.222
6U6F The crystal structure of anti-apoptotic Mcl-1 protein in complex with 2, 5-substituted benzoic acid inhibitor 21 Deposited 2019-08-29	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 171–323（153 aa）	Not recorded	PZY 2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350 20-22.5%, 0.1 M Bis-Tris 6.5, 0.28 M Ammonium acetate	Resolution 2.90 Å R-free 0.279
6U6F The crystal structure of anti-apoptotic Mcl-1 protein in complex with 2, 5-substituted benzoic acid inhibitor 21 Deposited 2019-08-29	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 171–323（153 aa）	Not recorded	PZY 2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350 20-22.5%, 0.1 M Bis-Tris 6.5, 0.28 M Ammonium acetate	Resolution 2.90 Å R-free 0.279
6U6F The crystal structure of anti-apoptotic Mcl-1 protein in complex with 2, 5-substituted benzoic acid inhibitor 21 Deposited 2019-08-29	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 171–323（153 aa）	Not recorded	PZY 2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350 20-22.5%, 0.1 M Bis-Tris 6.5, 0.28 M Ammonium acetate	Resolution 2.90 Å R-free 0.279
6UA3 Human Mcl-1 in complex with a modified Bim BH3 peptide Deposited 2019-09-10	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 172–325（154 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；1.4 M Na Citrate pH 6.5 0.1 M HEPES pH 7.5	Resolution 1.55 Å R-free 0.203
6UAB Human Mcl-1 in complex with a modified unnatural Bim BH3 peptide Deposited 2019-09-10	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 172–325（154 aa）	Not recorded	ADM ADAMANTANE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；1.4 M Na-citrate, pH 6.5 0.1 M HEPES, pH 7.5	Resolution 2.10 Å R-free 0.240
6UD2 co-crystal structure of compound 1 bound to human Mcl-1 Deposited 2019-09-18	Different construct Different 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 oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 172–323（152 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；298 K；0.5M Potassium Thiocyanate, 0.1M Sodium Acetate:HCL pH4.6	Resolution 1.95 Å R-free 0.278
6VBX Crystal structure of Mcl-1 in complex with 138E12 peptide, Lys-covalent antagonist Deposited 2019-12-19	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain A 172–323（152 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；298 K；0.5M Potassium Thiocyanate, 0.1M Sodium Acetate:HCL pH4.6	Resolution 1.95 Å R-free 0.278
6YBG Structure of Mcl-1 in complex with compound 2g Deposited 2020-03-17	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 171–327（157 aa）	Not recorded	OJT (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；284 K；0.1 M Hepes buffer pH 7.5, 0.2 M Ammonium Acetate, 30% PegMME550	Resolution 2.10 Å R-free 0.235
6YBG Structure of Mcl-1 in complex with compound 2g Deposited 2020-03-17	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 171–327（157 aa）	Not recorded	OJT (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；284 K；0.1 M Hepes buffer pH 7.5, 0.2 M Ammonium Acetate, 30% PegMME550	Resolution 2.10 Å R-free 0.235
6YBJ Structure of MBP-Mcl-1 in complex with compound 3e Deposited 2020-03-17	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 173–321（149 aa）	Mutation：K194A,K197A,R201A	CL CHLORIDE ION × 1 OJW (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methylpyrazol-3-yl)methoxy]phenyl]propanoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M BisTris buffer pH 6.5, 20% PegMME5K	Resolution 2.50 Å R-free 0.237
6YBK Structure of MBP-Mcl-1 in complex with compound 4d Deposited 2020-03-17	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 173–321（149 aa）	Mutation：K194A,K197A,R201A	CL CHLORIDE ION × 1 OK2 (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；292 K；0.1M BisTris buffer pH 6.5, 20% PegMME5K	Resolution 2.00 Å R-free 0.235
6YBL Structure of MBP-Mcl-1 in complex with compound 9m Deposited 2020-03-17	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 173–321（149 aa）	Mutation：K194A,K197A,R201A	OK5 (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M BisTris buffer pH 6.5, 20% PegMME5K	Resolution 2.10 Å R-free 0.228
6ZIE Crystal structure of MCL-1 in complex with a neutralizing Alphabody CMPX-383B Deposited 2020-06-25	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 172–327（156 aa）	Not recorded	ZN ZINC ION × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；287 K；2% (w/v) PEG 3000 0.1 M sodium acetate pH 5.5 0.2 M zinc acetate dihydrate	Resolution 2.30 Å R-free 0.259
7NB4 Structure of Mcl-1 complex with compound 1 Deposited 2021-01-25	Different construct Different 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 oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 172–321（150 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；12% PEG 6,000 (w/v), 0.1M Magnesium chloride, 0.1M ADA (pH 6.5)	Resolution 2.38 Å R-free 0.240
7XGE Crystal structure of MCL-1 in complex with computationally designed inhibitor protein Deposited 2022-04-04	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 172–321（150 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；12% PEG 6,000 (w/v), 0.1M Magnesium chloride, 0.1M ADA (pH 6.5)	Resolution 2.38 Å R-free 0.240
7XGE Crystal structure of MCL-1 in complex with computationally designed inhibitor protein Deposited 2022-04-04	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain F 172–321（150 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；12% PEG 6,000 (w/v), 0.1M Magnesium chloride, 0.1M ADA (pH 6.5)	Resolution 2.38 Å R-free 0.240
7XGE Crystal structure of MCL-1 in complex with computationally designed inhibitor protein Deposited 2022-04-04	Different construct Different oligomeric state Different 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 oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 171–327（157 aa） Fragment：UNP residues 171-327	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.1 M potassium thiocyanate, 20% polyethylene glycol monomethyl ether 2,000.	Resolution 1.97 Å R-free 0.235
8QSO Crystal structure of human Mcl-1 in complex with compound 1 Deposited 2023-10-10	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 173–321（149 aa）	Not recorded	WXW (13S,16R,19S)-16-benzyl-43-ethoxy-N-methyl-7,11,14,17-tetraoxo-13-phenyl-5-oxa-2,8,12,15,18-pentaaza-1(1,4),4(1,2)-dibenzena-9(1,4)-cyclohexanacycloicosaphane-19-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；1.94 M Ammonium Citrate pH 7.0	Resolution 2.11 Å R-free 0.250
8SVY MBP-Mcl1 in complex with ligand 10 Deposited 2023-05-17	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 173–321（149 aa）	Not recorded	EDO 1,2-ETHANEDIOL × 4 GOL GLYCEROL × 1 WUC (15P)-17-chloro-33-fluoro-12-[(2-methoxyethoxy)methyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentaazaheptacyclo[27.7.1.1~4,7~.0~11,15~.0~16,21~.0~20,24~.0~30,35~]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7.5；285 K；19% (w/v) PEG3350, 0.17M Mg formate	Resolution 1.47 Å R-free 0.206
8T6F Crystal structure of human MBP-Myeloid cell leukemia 1 (Mcl-1) in complex with BRD810 inhibitor Deposited 2023-06-15	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 174–321（148 aa）	Not recorded	MG MAGNESIUM ION × 1 YI7 (3aM,9S,15R)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-yl)oxy]propyl}-2-methyl-15-[2-(morpholin-4-yl)ethyl]-2,10,11,12,13,15-hexahydropyrazolo[4',3':9,10][1,6]oxazacycloundecino[8,7,6-hi]indole-8-carboxylic acid × 1 DMS DIMETHYL SULFOXIDE × 1 PGE TRIETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；3.75 mg/mL MBP-MCL1, 17.5 mM HEPES pH 7.5, 8% PEG 3350, 5% MPD, 5% DMSO, 2.5% PEG400, 75mM NaCl, 25mM Magnesium Formate, 0.75mM DTT, 0.75 mM Maltose, 0.5mM ANJ810, 0.375% glycerol, ~10-4 diluted microseeds, equilibrated against 1.5M NaCl in a EasyXtal 15-Well DropGuard Crystallization Tool	Resolution 1.56 Å R-free 0.218
8VJP Histidine-covalent stapled alpha-helical peptide (155H1) targeting hMcl-1 Deposited 2024-01-07	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 172–323（152 aa）	Not recorded	A1AJE (S~1~R)-3-carbamoyl-4-methoxybenzene-1-sulfinic acid × 1 A1AJD (4Z)-oct-4-en-1-ol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M Imidazole, pH 8.0 and 10% (w/v) PEG 8,000	Resolution 1.13 Å R-free 0.221
8X62 crystal structure of human Mcl-1 kinase domain in complex with RM1 Deposited 2023-11-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 172–321（150 aa） Chain B 172–321（150 aa）	Not recorded	YO0 1-[7-[1,5-dimethyl-3-(phenoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indol-2-yl]-2,2-bis(oxidanyl)ethanone × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；0.1M Sodium citrate tribasic dihydrate (pH 5.5-6.5), 18% (v/v) 2-propanol and 13~20% (w/v) PEG 4000.	Resolution 2.80 Å R-free 0.288
8Y1Y Crystal structure of the Mcl-1 in complex with a long BH3 peptide of BAK Deposited 2024-01-25	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 171–327（157 aa） Fragment：UNP residues 171-327	Not recorded	ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.01M Nickel (II) Chloride, 0.1M Tris-HCl pH 8.5, 20% polyethylene glycol monomethyl ether 2000	Resolution 2.01 Å R-free 0.252
8Y1Z Crystal structure of the Mcl-1 in complex with a Short BH3 peptide of BAK Deposited 2024-01-25	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 171–327（157 aa） Fragment：UNP residues 171-327	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2M Lithium Acetate, 18-25% polyethylene glycol 3350	Resolution 1.91 Å R-free 0.235
8Y20 Crystal structure of the Mcl-1 in complex with A-1210477 Deposited 2024-01-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 173–321（149 aa）	Mutation：E173A,N174A,K240A,K391A,K394A,R398A	A1LXV A-1210477 × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；25% PEG 3350, 0.2M Magnesium Formate, 1mM Maltose	Resolution 2.23 Å R-free 0.243
8ZCS Crystal structure of the MBP-MCL1 complex with highly selective and potent Cyclic peptide inhibitor Deposited 2024-04-30	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Heteromer；Protein × 3 PDB declaration: trimeric	Chain A 173–321（149 aa） Chain B 173–321（149 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；290 K；0.2 M MgCl2, 0.1 Tris pH 8.5, 25% w/v Polyethylene glycol 3,350	Resolution 2.79 Å R-free 0.296
9BCG Myeloid cell leukemia-1 (Mcl-1) complexed with compound Deposited 2024-04-09	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 173–320（148 aa）	Not recorded	A1ALT 7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-4,5-dimethoxy-1-methyl-1H-indole-2-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；292 K；PEG 3350, Bis-Tris, Magnesium chloride	Resolution 1.90 Å R-free 0.210
9CDT Crystal Structure of MCL-1-Peptide Complex Deposited 2024-06-25	Different construct Different oligomeric state 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 oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 171–322（152 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291.15 K；0.1 M BIS-TRIS pH 6.5, 25%(w/v) polyethylene glycol monomethyl ether 2000	Resolution 1.39 Å R-free 0.197
9Z3V Histidine-covalent 165G1 targeting hMcl-1 Deposited 2025-11-07	Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 172–323（152 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；278 K；0.1 M Sodium Acetate: HCl, pH 4.5, 25 % (w/v) PEG 3350	Resolution 1.60 Å R-free 0.259
9Z3V Histidine-covalent 165G1 targeting hMcl-1 Deposited 2025-11-07	Different construct Different oligomeric state Different 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 285 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 39–157； UniProt 209–327

Phorbol-12-myristate-13-acetate-induced protein 1

OrganismNot specified

UniProt Q9JM54

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Insufficient information Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain B； UniProt 68–93	Fragment：BH3 (UNP residues 68-93)	FUSION PROTEIN CONSISTING OF Induced myeloid leukemia cell differentiation protein Mcl-1 homolog × 1 （P97287,Q07820）	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

Other States of the Same Protein in the Database

Other PDB	Difference from Current Entry 2NLA	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
2JM6 Solution structure of MCL-1 complexed with NOXAB Deposited 2006-10-17	Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 68–93（26 aa） Fragment：residues 68-93	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 6.7；298 K；Ionic strength (raw mmCIF value) 120；Pressure ambient NMR sample composition 0.5 mM [U-99% 13C, U-99% 15N] MCL_1, 0.5 mM NOXAB, 95% H2O, 5% D2O \| 95% H2O/5% D2O NMR sample composition 0.5 mM MCL-1, 0.5 mM [U-100% 13C, U-100% 15N] NOXAB, 95% H2O, 5% D2O \| 95% H2O/5% D2O NMR sample composition 0.5 mM [U-15N] MCL-1, 0.5 mM NOXAB, 95% H2O, 5% D2O \| 95% H2O/5% D2O	Resolution not provided
2ROD Solution Structure of MCL-1 Complexed with NoxaA Deposited 2008-03-17	Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 17–42（26 aa） Fragment：residues 17-42	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 6.7；298 K；Ionic strength (raw mmCIF value) 120 mM；Pressure ambient NMR sample composition 0.5mM [U-100% 13C; U-100% 15N] Mcl-1; 0.5mM NoxaA; 95% H2O/5% D2O \| 95% H2O/5% D2O NMR sample composition 0.5mM Mcl-1; 0.5mM [U-100% 13C; U-100% 15N] NoxaA; 95% H2O/5% D2O \| 95% H2O/5% D2O	Resolution not provided

2 other PDB entries and 2 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	APR_MOUSE
Isoform	—
PDB entities	2
Chains and sequence ranges	Author chain B； PDBConstruct 1–26； UniProt 68–93

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

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	2nla
Deposition date deposition_date	2006-10-19
Structure title title	Crystal structure of the Mcl-1:mNoxaB BH3 complex
Keywords keywords	Apoptosis, Bcl-2, Mcl-1, Noxa; APOPTOSIS
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	16.68 Å
Radius of gyration Rg (electron density) rg_electron	15.12 Å
Forward intensity I(0) i0	7518210.00
Molecular weight molecular_weight	19529.0 kDa
Excluded volume excluded_volume	24363 Å³
Envelope volume envelope_volume	27773 Å³
Hydration-shell volume shell_volume	15135 Å³
Envelope diameter envelope_diameter	49.7 Å
Shell Rg shell_rg	21.43 Å
Envelope Rg envelope_rg	15.47 Å
Shape Rg shape_rg	15.08 Å
Total Rg total_rg	16.38 Å
Total atoms total_atoms	1375
Residues n_residues	171
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	50.4 Å
Rg (real space) rg_real	16.54 Å
Rg uncertainty (real space) rg_real_error	0.20 Å
I(0) (real space) i0_real	7.5180e+06
I(0) uncertainty (real space) i0_real_error	7.9700e+04
Rg (reciprocal space) rg_reciprocal	16.56 Å
I(0) (reciprocal space) i0_reciprocal	7518000.0000
Solution quality estimate total_estimate	0.8951
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	22.3 Å
Skewness Skewness skewness	0.029
Kurtosis Kurtosis kurtosis	-0.421
Angular range angular_range	— – 0.4750 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	1786000.0000
Real-space data points n_real_points	78
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.893; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.968; Smooth: 0.984

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Description description	FUSION PROTEIN CONSISTING OF Induced myeloid leukemia cell differentiation protein Mcl-1 homolog
Molecular weight formula_weight	17816.1 kDa
Source method src_method	man
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A
Atom count atom_count	1406

EDDLYRQSLEIISRYLREQATGSKDSKPLGEAGAAGRRALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
NCBI Class编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 Entity 2 polymer

Description description	Phorbol-12-myristate-13-acetate-induced protein 1
Molecular weight formula_weight	3013.5 kDa
Source method src_method	nat
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	B

PADLKDECAQLRRIGDKVNLRQKLLN

Entity 3 Entity 3 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	31

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7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

Domain ID domain_id	d2nlaa_
Class class	f — Membrane and cell surface proteins and peptides
Fold Fold fold	f.1 — Toxins' membrane translocation domains
Superfamily Superfamily superfamily	f.1.4 — Bcl-2 inhibitors of programmed cell death
Family Family family	f.1.4.1 — Bcl-2 inhibitors of programmed cell death

CATH v4.4 (1 domains)

Domain ID domain_id	2nlaA01
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	437 — Apoptosis Regulator Bcl-x
Homologous superfamily homologous superfamily	10 — Blc2-like

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8. Citations (1)

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Unit-cell length a length_a	85.381 Å
Unit-cell length b length_b	85.381 Å
Unit-cell length c length_c	46.916 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	120.00 °
Molecules per unit cell Z z_pdb	6

Space group space_group	P 63
Space-group number int_tables_number	173
Crystal system crystal_system	—

Resolution resolution	2.800 Å
Low-resolution limit resolution_low	73.920 Å
R factor r_factor	0.2110
R_work r_work	0.2070
R_free r_free	0.2910

fit	/app/data/saxs_computation/nl/2nla/2nla.fit
pddf	/app/data/pr_computation/nl/2nla/2nla.pr.out
profile	/app/data/saxs_computation/nl/2nla/2nla.dat

Crystal structure of the Mcl-1:mNoxaB BH3 complex

1. Protein Identity and Related Structures Protein Identity & Related Structures

FUSION PROTEIN CONSISTING OF Induced myeloid leukemia cell differentiation protein Mcl-1 homolog

State in the Current Structure

Other States of the Same Protein in the Database

FUSION PROTEIN CONSISTING OF Induced myeloid leukemia cell differentiation protein Mcl-1 homolog

State in the Current Structure

Other States of the Same Protein in the Database

Phorbol-12-myristate-13-acetate-induced protein 1

State in the Current Structure

Other States of the Same Protein in the Database

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

2. Structure Basics 2. Structure Basics

3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

5. Crystallography and Experiment 5. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction

6. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Polymer Polymer

来源 Source

Entity 2 Entity 2 polymer

Polymer Polymer

Entity 3 Entity 3 water

7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

CATH v4.4 (1 domains)

8. Citations (1)

9. Files and Curves (10)

Files (7)

Curves (3)