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8g3y

MBP-Mcl1 in complex with ligand 34

Method: X-RAY DIFFRACTION Dmax: 86.1 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Maltodextrin-binding protein, Induced myeloid leukemia cell differentiation protein Mcl-1 chimera

Homo sapiens

UniProt A0A4P1LXE0

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 Monomer Protein × 1 其他Polymer 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain A； UniProt 2–368 Not recorded alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose × 1 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

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 8G3Y Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
6XDJ Crystal Structure Analysis of MBP-SIN3 Deposited 2020-06-10 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 3–360（358 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1M Bis-Tris, pH 6.0, 1.6M Ammonium sulfate
Resolution 2.20 Å R-free 0.240
6XDJ Crystal Structure Analysis of MBP-SIN3 Deposited 2020-06-10 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain B 3–360（358 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1M Bis-Tris, pH 6.0, 1.6M Ammonium sulfate
Resolution 2.20 Å R-free 0.240
6XDJ Crystal Structure Analysis of MBP-SIN3 Deposited 2020-06-10 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain C 3–360（358 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1M Bis-Tris, pH 6.0, 1.6M Ammonium sulfate
Resolution 2.20 Å R-free 0.240
6XDJ Crystal Structure Analysis of MBP-SIN3 Deposited 2020-06-10 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain D 3–360（358 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1M Bis-Tris, pH 6.0, 1.6M Ammonium sulfate
Resolution 2.20 Å R-free 0.240
7FBB De novo design protein D12 with MBP tag Deposited 2021-07-09 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 6–372（367 aa）
Mutation：D84A, K85A, E174A, N175A, K241A, E361A, K364A, D365A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；289 K；25% PEG 3350, 0.1M Sodium Acetate
Resolution 2.31 Å R-free 0.264
7FBB De novo design protein D12 with MBP tag Deposited 2021-07-09 Different construct Different mutation/modification 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 6–372（367 aa）
Mutation：D84A, K85A, E174A, N175A, K241A, E361A, K364A, D365A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；289 K；25% PEG 3350, 0.1M Sodium Acetate
Resolution 2.31 Å R-free 0.264
7FBC De novo design protein D22 with MBP tag Deposited 2021-07-09 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 3–371（369 aa）
Mutation：D84A,K85A,E174A,N175A,K241A,E361A,K364A,D365A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.24；289 K；50% v/v PEG 500 MME, 0.1M Sodium HEPES, pH 7.24
Resolution 1.85 Å R-free 0.215
7FBD De novo design protein D53 with MBP tag Deposited 2021-07-09 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 B 3–371（369 aa）
Mutation：D84A,K85A,E174A,N175A,K241A,E361A,K364A,D365A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；289 K；2.2M Sodium malonate pH 7.0
Resolution 2.85 Å R-free 0.277
7FBD De novo design protein D53 with MBP tag Deposited 2021-07-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 3–371（369 aa）
Mutation：D84A,K85A,E174A,N175A,K241A,E361A,K364A,D365A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；289 K；2.2M Sodium malonate pH 7.0
Resolution 2.85 Å R-free 0.277
7KD4 Structure of the C-terminal domain of the Menangle virus phosphoprotein (residues 329 -388), fused to MBP. Space group P21. Deposited 2020-10-08 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 3–372（370 aa）
Mutation：C352S SO4 SULFATE ION × 9 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；291.15 K；1.65 M Ammonium sulphate, 0.2M Malic acid/KOH pH 5.5, Crystals were transferred into the following cryo-protective solution before vitrification: 1.65 M Ammonium sulphate, 0.2M Malic acid/KOH pH 5.5, 5mM Maltose, 1 M Lithium sulfate
Resolution 1.31 Å R-free 0.196
7KD4 Structure of the C-terminal domain of the Menangle virus phosphoprotein (residues 329 -388), fused to MBP. Space group P21. Deposited 2020-10-08 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain B 3–372（370 aa）
Mutation：C352S SO4 SULFATE ION × 7 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；291.15 K；1.65 M Ammonium sulphate, 0.2M Malic acid/KOH pH 5.5, Crystals were transferred into the following cryo-protective solution before vitrification: 1.65 M Ammonium sulphate, 0.2M Malic acid/KOH pH 5.5, 5mM Maltose, 1 M Lithium sulfate
Resolution 1.31 Å R-free 0.196
7KD5 Structure of the C-terminal domain of the Menangle virus phosphoprotein (residues 329 -388), fused to MBP. Space group P212121 Deposited 2020-10-08 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 3–372（370 aa）
Mutation：C352S EDO 1,2-ETHANEDIOL × 4 PIN PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID) × 3 PRO PROLINE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.7；291.15 K；20%(w/v) PEG 5000 mono-methyl ether, 0.2 M Pipes/KOH pH 6.7, 0.1M Proline, Crystals were transferred into the following cryo-protective solution before vitrification: 20%(w/v) PEG 5000 mono-methyl ether, 0.2 M Pipes/KOH pH 6.7, 0.1M Proline, 5mM Maltose, 20%(v/v) Ethylene Glycol
Resolution 1.55 Å R-free 0.189
7VN2 Crystal structure of MBP-fused BIL1/BZR1 (21-90) in complex with double-stranded DNA contaning ATCACGTGAT Deposited 2021-10-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 3–370（368 aa）
Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A EDO 1,2-ETHANEDIOL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；50 mM sodium cacodylate pH 6.5, 200 mM potassium chloride, 10 mM magnesium chloride and 10% (w/v) polyethylene glycol (PEG) 4000
Resolution 2.42 Å R-free 0.248
7VN2 Crystal structure of MBP-fused BIL1/BZR1 (21-90) in complex with double-stranded DNA contaning ATCACGTGAT Deposited 2021-10-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 3–370（368 aa）
Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A EDO 1,2-ETHANEDIOL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；50 mM sodium cacodylate pH 6.5, 200 mM potassium chloride, 10 mM magnesium chloride and 10% (w/v) polyethylene glycol (PEG) 4000
Resolution 2.42 Å R-free 0.248
7VN3 Crystal structure of MBP-fused BIL1/BZR1 (21-90) in complex with double-stranded DNA contaning CACACGTGTG Deposited 2021-10-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 3–370（368 aa）
Chain D 3–370（368 aa）
Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A EDO 1,2-ETHANEDIOL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；50 mM sodium cacodylate pH 6.5, 200 mM ammonium acetate and 10 mM calcium chloride and 10% (w/v) polyethylene glycol (PEG) 4000
Resolution 1.94 Å R-free 0.231
7VN3 Crystal structure of MBP-fused BIL1/BZR1 (21-90) in complex with double-stranded DNA contaning CACACGTGTG Deposited 2021-10-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 3–370（368 aa）
Chain B 3–370（368 aa）
Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A EDO 1,2-ETHANEDIOL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；50 mM sodium cacodylate pH 6.5, 200 mM ammonium acetate and 10 mM calcium chloride and 10% (w/v) polyethylene glycol (PEG) 4000
Resolution 1.94 Å R-free 0.231
7VN4 Crystal structure of MBP-fused BIL1/BZR1 (21-90) in complex with double-stranded DNA contaning TCCACGTGGA Deposited 2021-10-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 3–370（368 aa）
Chain D 3–370（368 aa）
Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A EDO 1,2-ETHANEDIOL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；50 mM sodium cacodylate pH 6.5, 200 mM ammonium acetate and 10 mM calcium chloride and 10% (w/v) polyethylene glycol (PEG) 4000
Resolution 2.10 Å R-free 0.245
7VN4 Crystal structure of MBP-fused BIL1/BZR1 (21-90) in complex with double-stranded DNA contaning TCCACGTGGA Deposited 2021-10-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 3–370（368 aa）
Chain B 3–370（368 aa）
Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A EDO 1,2-ETHANEDIOL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；50 mM sodium cacodylate pH 6.5, 200 mM ammonium acetate and 10 mM calcium chloride and 10% (w/v) polyethylene glycol (PEG) 4000
Resolution 2.10 Å R-free 0.245
7VN5 Crystal structure of MBP-fused BIL1/BZR1 (21-90) in complex with double-stranded DNA contaning TTCACGTGAA Deposited 2021-10-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 3–370（368 aa）
Chain D 3–370（368 aa）
Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A EDO 1,2-ETHANEDIOL × 8 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；50 mM sodium cacodylate pH 6.5, 200 mM ammonium acetate and 10 mM calcium chloride and 10%
Resolution 1.95 Å R-free 0.244
7VN5 Crystal structure of MBP-fused BIL1/BZR1 (21-90) in complex with double-stranded DNA contaning TTCACGTGAA Deposited 2021-10-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 3–370（368 aa）
Chain B 3–370（368 aa）
Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A EDO 1,2-ETHANEDIOL × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；50 mM sodium cacodylate pH 6.5, 200 mM ammonium acetate and 10 mM calcium chloride and 10%
Resolution 1.95 Å R-free 0.244
7VN6 Crystal structure of MBP-fused BIL1/BZR1 (21-90) in complex with double-stranded DNA contaning CGCACGTGCG Deposited 2021-10-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 3–370（368 aa）
Chain D 3–370（368 aa）
Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A EDO 1,2-ETHANEDIOL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；50 mM sodium cacodylate pH 6.5, 200 mM ammonium acetate and 10 mM calcium chloride and 10% (w/v) polyethylene glycol (PEG) 4000
Resolution 2.79 Å R-free 0.266
7VN6 Crystal structure of MBP-fused BIL1/BZR1 (21-90) in complex with double-stranded DNA contaning CGCACGTGCG Deposited 2021-10-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 3–370（368 aa）
Chain B 3–370（368 aa）
Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A EDO 1,2-ETHANEDIOL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；50 mM sodium cacodylate pH 6.5, 200 mM ammonium acetate and 10 mM calcium chloride and 10% (w/v) polyethylene glycol (PEG) 4000
Resolution 2.79 Å R-free 0.266
7VN7 Crystal structure of MBP-fused BIL1/BZR1 (21-90) in complex with double-stranded DNA contaning GACACGTGTC Deposited 2021-10-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 3–370（368 aa）
Chain D 3–370（368 aa）
Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A EDO 1,2-ETHANEDIOL × 8 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；295 K；50 mM sodium cacodylate pH 6.5, 200 mM ammonium acetate and 10 mM calcium chloride and 10% (w/v) polyethylene glycol (PEG) 4000
Resolution 2.11 Å R-free 0.244
7VN7 Crystal structure of MBP-fused BIL1/BZR1 (21-90) in complex with double-stranded DNA contaning GACACGTGTC Deposited 2021-10-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 3–370（368 aa）
Chain B 3–370（368 aa）
Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A EDO 1,2-ETHANEDIOL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；295 K；50 mM sodium cacodylate pH 6.5, 200 mM ammonium acetate and 10 mM calcium chloride and 10% (w/v) polyethylene glycol (PEG) 4000
Resolution 2.11 Å R-free 0.244
7VN8 Crystal structure of MBP-fused BIL1/BZR1 (21-90) in complex with double-stranded DNA contaning GTCACGTGAC Deposited 2021-10-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 3–370（368 aa）
Chain D 3–370（368 aa）
Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A EDO 1,2-ETHANEDIOL × 7 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；50 mM sodium cacodylate pH 6.5, 200 mM potassium chloride, 10 mM magnesium chloride and 10% (w/v) polyethylene glycol (PEG) 4000
Resolution 2.04 Å R-free 0.240
7VN8 Crystal structure of MBP-fused BIL1/BZR1 (21-90) in complex with double-stranded DNA contaning GTCACGTGAC Deposited 2021-10-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 3–370（368 aa）
Chain B 3–370（368 aa）
Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A Mutation：D82A,K83A,E172A,N173A,K239A,E359A,K362A,D363A EDO 1,2-ETHANEDIOL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；50 mM sodium cacodylate pH 6.5, 200 mM potassium chloride, 10 mM magnesium chloride and 10% (w/v) polyethylene glycol (PEG) 4000
Resolution 2.04 Å R-free 0.240
8DX4 Clostridioides difficile R20291 minor pilin - PilW fused with Maltose Binding Protein Deposited 2022-08-02 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 3–372（370 aa）
Not recorded EDO 1,2-ETHANEDIOL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；278 K；Hepes, Cesium Chloride, PEG 3350, n-Octyl-beta-D-glucoside, Sodium Chloride, ethanol
Resolution 2.49 Å R-free 0.218
8DX4 Clostridioides difficile R20291 minor pilin - PilW fused with Maltose Binding Protein Deposited 2022-08-02 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 3–372（370 aa）
Not recorded EDO 1,2-ETHANEDIOL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；278 K；Hepes, Cesium Chloride, PEG 3350, n-Octyl-beta-D-glucoside, Sodium Chloride, ethanol
Resolution 2.49 Å R-free 0.218
8DX4 Clostridioides difficile R20291 minor pilin - PilW fused with Maltose Binding Protein Deposited 2022-08-02 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 3–372（370 aa）
Not recorded EDO 1,2-ETHANEDIOL × 3 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；278 K；Hepes, Cesium Chloride, PEG 3350, n-Octyl-beta-D-glucoside, Sodium Chloride, ethanol
Resolution 2.49 Å R-free 0.218
8DX4 Clostridioides difficile R20291 minor pilin - PilW fused with Maltose Binding Protein Deposited 2022-08-02 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 3–372（370 aa）
Not recorded EDO 1,2-ETHANEDIOL × 7 PGE TRIETHYLENE GLYCOL × 1 PEG DI(HYDROXYETHYL)ETHER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；278 K；Hepes, Cesium Chloride, PEG 3350, n-Octyl-beta-D-glucoside, Sodium Chloride, ethanol
Resolution 2.49 Å R-free 0.218
8G3S MBP-Mcl1 in complex with ligand 11 Deposited 2023-02-08 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–368（367 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 ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–368（367 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 ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–368（367 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 ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–368（367 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 ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–368（367 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
8R2O Huntingtin-Q17, 1-66, N-MBP fusion Deposited 2023-11-07 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 3–372（370 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.25；293 K；0.8 M KH2PO4, 0.8 M NaH2PO4, and 0.1 M TRIS/HCl pH 8.25
Resolution 3.23 Å R-free 0.238
8R2O Huntingtin-Q17, 1-66, N-MBP fusion Deposited 2023-11-07 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain B 3–372（370 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.25；293 K；0.8 M KH2PO4, 0.8 M NaH2PO4, and 0.1 M TRIS/HCl pH 8.25
Resolution 3.23 Å R-free 0.238
8R3E Huntingtin, 1-17, MBP-N Deposited 2023-11-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric
Chain A 3–372（370 aa）
Chain B 3–372（370 aa）
Chain C 3–372（370 aa）
Chain D 3–372（370 aa）
Chain E 3–372（370 aa）
Chain F 3–372（370 aa）
Not recorded ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；20% (w/v) PEG 6K, 0.24 M Na2 malonate, 10mM ZnCl2 and 0.1 M MES-NaOH, pH6.0
Resolution 2.91 Å R-free 0.329
8ZLW Crystal Structure of RDGC IQ motif/dCaM Complex Deposited 2024-05-21 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 3–371（369 aa）
Not recorded CA CALCIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；289 K；2 % v/v Tacsimate pH 4.0, 0.1 M Sodium acetate trihydrate pH 4.6, 16 % w/v PEG 3350
Resolution 2.20 Å R-free 0.254
9GRY Cryo-EM structure of human SLC35B1-Q113F variant with AMP-PNP Deposited 2024-09-13 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 2–370（369 aa）
Not recorded ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.00 Å
9GS3 Cryo-EM structure of human SLC35B1-E33A variant with ADP in inward facing conformation Deposited 2024-09-13 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 2–370（369 aa）
Not recorded ADP ADENOSINE-5'-DIPHOSPHATE × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.15 Å
9I20 Cryo-EM structure of human SLC35B1 with ADP Deposited 2025-01-17 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 2–370（369 aa）
Not recorded ADP ADENOSINE-5'-DIPHOSPHATE × 1 PEV (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.85 Å
9M73 Crystal structure of MBP-fused BIL1/BZR1 (21-104) in complex with double-stranded DNA contaning CACATATGTG Deposited 2025-03-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 3–371（369 aa）
Chain D 3–371（369 aa）
Not recorded EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；50 mM sodium cacodylate pH 6.5, 200 mM potassium chloride, 10 mM magnesium chloride and 10% (w/v) polyethylene glycol (PEG) 4000
Resolution 2.31 Å R-free 0.245
9M73 Crystal structure of MBP-fused BIL1/BZR1 (21-104) in complex with double-stranded DNA contaning CACATATGTG Deposited 2025-03-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 3–371（369 aa）
Chain B 3–371（369 aa）
Not recorded EDO 1,2-ETHANEDIOL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；50 mM sodium cacodylate pH 6.5, 200 mM potassium chloride, 10 mM magnesium chloride and 10% (w/v) polyethylene glycol (PEG) 4000
Resolution 2.31 Å R-free 0.245
9M74 Crystal structure of MBP-fused BIL1/BZR1 (21-104) in complex with double-stranded DNA contaning CACAGCTGTG Deposited 2025-03-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain C 3–371（369 aa）
Chain D 3–371（369 aa）
Not recorded EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；50 mM sodium cacodylate pH 6.5, 200 mM ammonium acetate and 10 mM calcium chloride and 10% (w/v) polyethylene glycol (PEG) 4000
Resolution 2.23 Å R-free 0.244
9M74 Crystal structure of MBP-fused BIL1/BZR1 (21-104) in complex with double-stranded DNA contaning CACAGCTGTG Deposited 2025-03-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 3–371（369 aa）
Chain B 3–371（369 aa）
Not recorded EDO 1,2-ETHANEDIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；50 mM sodium cacodylate pH 6.5, 200 mM ammonium acetate and 10 mM calcium chloride and 10% (w/v) polyethylene glycol (PEG) 4000
Resolution 2.23 Å R-free 0.244
9PW7 Myeloid cell leukemia-1 (Mcl-1) complexed with compound 13 Deposited 2025-08-04 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 2–368（367 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

28 other PDB entries and 47 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name A0A4P1LXE0_SERSF
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 1–367； UniProt 2–368

Maltodextrin-binding protein, Induced myeloid leukemia cell differentiation protein Mcl-1 chimera

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 Monomer Protein × 1 其他Polymer 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain A； UniProt 173–321 Not recorded alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose × 1 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

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 8G3Y Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
2KBW Solution Structure of human Mcl-1 complexed with human Bid_BH3 peptide Deposited 2008-12-09 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 163–326（164 aa） Fragment：residues 167-326
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.5；303 K；Ionic strength (raw mmCIF value) 20；Pressure ambient
NMR sample composition 0.5 mM [U-95% 15N] Mcl-1-1, 0.5 mM Bid_BH3-2, 20 mM HEPES-3, 1 mM DTT-4, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 0.5 mM Mcl-1-5, 0.5 mM [U-95% 15N] Bid_BH3-6, 20 mM HEPES-7, 1 mM DTT-8, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 0.5 mM [U-95% 13C; U-95% 15N] Mcl-1-9, 0.5 mM Bid_BH3-10, 20 mM HEPES-11, 1 mM DTT-12, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 0.5 mM [U-95% 13C; U-95% 15N] Mcl-1-13, 0.5 mM Bid_BH3-14, 20 mM HEPES-15, 1 mM DTT-16, 100 % [U-100% 2H] D2O-17, 100% D2O | 100% D2O
NMR sample composition 0.5 mM Mcl-1-18, 0.5 mM [U-95% 13C; U-95% 15N] Bid_BH3-19, 20 mM HEPES-20, 1 mM DTT-21, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 0.5 mM Mcl-1-22, 0.5 mM [U-95% 13C; U-95% 15N] Bid_BH3-23, 20 mM HEPES-24, 1 mM DTT-25, 100 % [U-100% 2H] D2O-26, 100% D2O | 100% D2O
NMR sample composition 0.4 mM [U-95% 15N] Mcl-1-27, 0.4 mM Bid_BH3-28, 20 mM HEPES-29, 1 mM DTT-30, 6 mg/mL Pf1 phage-31, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 0.4 mM Mcl-1-32, 0.4 mM [U-95% 15N] Bid_BH3-33, 20 mM HEPES-34, 1 mM DTT-35, 8 mg/mL Pf1 phage-36, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
2MHS NMR Structure of human Mcl-1 Deposited 2013-12-04 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 171–327（157 aa） Fragment：UNP residues 171-327
Mutation：C117S No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 7.4；298 K；Ionic strength (raw mmCIF value) 0.3；Pressure ambient
NMR sample composition 0.7 mM [U-100% 13C; U-100% 15N] mcl-1, 95% H2O/5% D2O | 95% H2O/5% D2O
NMR sample composition 0.7 mM [U-5% 13C; U-100% 15N] mcl-1, 95% H2O/5% D2O | 95% H2O/5% D2O
Resolution not provided
2NL9 Crystal structure of the Mcl-1:Bim BH3 complex Deposited 2006-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 209–327（119 aa） Fragment：residues 171-208 and residues 209-327
Non-standard monomer：Yes (specific site not provided by mmCIF) ZN ZINC ION × 7 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.75；298 K；0.2M zinc acetate, 0.2M imidazole, 2mM TCEP, pH 5.75, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.55 Å R-free 0.203
2NL9 Crystal structure of the Mcl-1:Bim BH3 complex Deposited 2006-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Heteromer；Protein × 8 PDB declaration: octameric
Chain A 209–327（119 aa） Fragment：residues 171-208 and residues 209-327
Non-standard monomer：Yes (specific site not provided by mmCIF) ZN ZINC ION × 28 CL CHLORIDE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.75；298 K；0.2M zinc acetate, 0.2M imidazole, 2mM TCEP, pH 5.75, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.55 Å R-free 0.203
2NL9 Crystal structure of the Mcl-1:Bim BH3 complex Deposited 2006-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Insufficient information Heteromer；Protein × 8 PDB declaration: octameric
Chain A 209–327（119 aa） Fragment：residues 171-208 and residues 209-327
Non-standard monomer：Yes (specific site not provided by mmCIF) ZN ZINC ION × 28 CL CHLORIDE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.75；298 K；0.2M zinc acetate, 0.2M imidazole, 2mM TCEP, pH 5.75, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.55 Å R-free 0.203
2NLA Crystal structure of the Mcl-1:mNoxaB BH3 complex Deposited 2006-10-19 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 209–327（119 aa） Fragment：residues 171-208 and residues 209-327
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；12% PEG 4K, 4% isopropanol, 5% dioxane, 0.1M tris-HCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.80 Å R-free 0.291
2PQK X-ray crystal structure of human Mcl-1 in complex with Bim BH3 Deposited 2007-05-02 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 172–327（156 aa） Fragment：residues 172-327
Not recorded ZN ZINC ION × 3 NA SODIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.2M zinc acetate, 0.1M imidazole, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.00 Å R-free 0.229
2PQK X-ray crystal structure of human Mcl-1 in complex with Bim BH3 Deposited 2007-05-02 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric
Chain A 172–327（156 aa） Fragment：residues 172-327
Not recorded ZN ZINC ION × 12 NA SODIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.2M zinc acetate, 0.1M imidazole, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.00 Å R-free 0.229
2PQK X-ray crystal structure of human Mcl-1 in complex with Bim BH3 Deposited 2007-05-02 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric
Chain A 172–327（156 aa） Fragment：residues 172-327
Not recorded ZN ZINC ION × 12 NA SODIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.2M zinc acetate, 0.1M imidazole, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.00 Å R-free 0.229
2PQK X-ray crystal structure of human Mcl-1 in complex with Bim BH3 Deposited 2007-05-02 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 172–327（156 aa） Fragment：residues 172-327
Not recorded ZN ZINC ION × 6 NA SODIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.2M zinc acetate, 0.1M imidazole, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.00 Å R-free 0.229
2PQK X-ray crystal structure of human Mcl-1 in complex with Bim BH3 Deposited 2007-05-02 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 172–327（156 aa） Fragment：residues 172-327
Not recorded ZN ZINC ION × 6 NA SODIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.2M zinc acetate, 0.1M imidazole, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.00 Å R-free 0.229
2PQK X-ray crystal structure of human Mcl-1 in complex with Bim BH3 Deposited 2007-05-02 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 6 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 172–327（156 aa） Fragment：residues 172-327
Not recorded ZN ZINC ION × 3 NA SODIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.2M zinc acetate, 0.1M imidazole, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.00 Å R-free 0.229
3D7V Crystal structure of Mcl-1 in complex with an Mcl-1 selective BH3 ligand Deposited 2008-05-22 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 209–327（119 aa） Fragment：Bcl-2 like domain, Myeloid Cell Leukemia 1
Not recorded ZN ZINC ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.75；298 K；0.2M Zinc Acetate, 0.2M Imidazole, pH 5.75, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.03 Å R-free 0.241
3IO9 BimL12Y in complex with Mcl-1 Deposited 2009-08-14 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 209–327（119 aa） Fragment：Fusion protein of mouse Mcl-1 residues 152-189 and human Mcl-1 residues 209-327
Not recorded ZN ZINC ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.75；298 K；0.15M zinc acetate, 0.15 M imidizole, pH 5.75, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.40 Å R-free 0.251
3KJ0 Mcl-1 in complex with Bim BH3 mutant I2dY Deposited 2009-11-02 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 172–327（156 aa） Fragment：(UNP 172-326)
Not recorded TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；0.1 M Tris, 45% MPD, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.70 Å R-free 0.224
3KJ1 Mcl-1 in complex with Bim BH3 mutant I2dA Deposited 2009-11-02 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 172–327（156 aa） Fragment：(UNP 172-322)
Not recorded ZN ZINC ION × 5 ACT ACETATE ION × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.1 M Imidazole, 0.2 M Zinc Acetate, 16% PEG 400, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.95 Å R-free 0.213
3KJ1 Mcl-1 in complex with Bim BH3 mutant I2dA Deposited 2009-11-02 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric
Chain A 172–327（156 aa） Fragment：(UNP 172-322)
Not recorded ZN ZINC ION × 20 ACT ACETATE ION × 4 CL CHLORIDE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.1 M Imidazole, 0.2 M Zinc Acetate, 16% PEG 400, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.95 Å R-free 0.213
3KJ2 Mcl-1 in complex with Bim BH3 mutant F4aE Deposited 2009-11-02 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 172–327（156 aa） Fragment：(UNP 172-322)
Not recorded ZN ZINC ION × 4 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.1 M Imidazole, 0.2 M Zinc Acetate, 2% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.35 Å R-free 0.247
3KJ2 Mcl-1 in complex with Bim BH3 mutant F4aE Deposited 2009-11-02 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric
Chain A 172–327（156 aa） Fragment：(UNP 172-322)
Not recorded ZN ZINC ION × 16 ACT ACETATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.1 M Imidazole, 0.2 M Zinc Acetate, 2% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.35 Å R-free 0.247
3KZ0 MCL-1 complex with MCL-1-specific selected peptide Deposited 2009-12-07 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 172–327（156 aa） Fragment：human MCL-1
Not recorded ZN ZINC ION × 3 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；0.2 M zinc sulfate, 0.1 M imidazole, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.35 Å R-free 0.270
3KZ0 MCL-1 complex with MCL-1-specific selected peptide Deposited 2009-12-07 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 172–327（156 aa） Fragment：human MCL-1
Not recorded ZN ZINC ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；0.2 M zinc sulfate, 0.1 M imidazole, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.35 Å R-free 0.270
3MK8 The MCL-1 BH3 Helix is an Exclusive MCL-1 Inhibitor and Apoptosis Sensitizer Deposited 2010-04-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 172–327（156 aa） Fragment：MCL-1, residues 172-327
Chain B 208–228（21 aa） Fragment：MCL-1, residues 208-228
Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；PEG MME 2000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 2.32 Å R-free 0.275
3PK1 Crystal structure of Mcl-1 in complex with the BaxBH3 domain Deposited 2010-11-11 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 174–326（153 aa） Fragment：Mcl-1 Bcl-2 like region, UNP residues 174-326
Not recorded CD CADMIUM ION × 10 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；1M Sodium Acetate, 0.1M Hepes, 25mM Cadmium Sulfate, 5mM TCEP, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.49 Å R-free 0.245
3PK1 Crystal structure of Mcl-1 in complex with the BaxBH3 domain Deposited 2010-11-11 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 174–326（153 aa） Fragment：Mcl-1 Bcl-2 like region, UNP residues 174-326
Not recorded CD CADMIUM ION × 8 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；1M Sodium Acetate, 0.1M Hepes, 25mM Cadmium Sulfate, 5mM TCEP, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.49 Å R-free 0.245
3TWU Crystal structure of ARC4 from human Tankyrase 2 in complex with peptide from human MCL1 Deposited 2011-09-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 73–88（16 aa） Fragment：UNP residues 73-88
Non-standard monomer：Yes (specific site not provided by mmCIF) No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.1 M HEPES-NaOH pH 6.5, 0.2 M NaOAc, 35% PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.80 Å R-free 0.228
3WIX Crystal structure of Mcl-1 in complex with compound 4 Deposited 2013-09-26 Different construct Different 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 ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 172–327（156 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；25% PEG3350, 0.2M NaCl, 0.1M Bis-Tris, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.53 Å R-free 0.184
4HW4 Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design Deposited 2012-11-07 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 172–327（156 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；25% PEG3350, 0.2M NaCl, 0.1M Bis-Tris, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 1.53 Å R-free 0.184
4OQ5 Crystal Structure of Human MCL-1 Bound to Inhibitor 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid Deposited 2014-02-07 Different construct Different 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 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 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 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 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 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 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 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 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 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 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 ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 24 PDB declaration: 24-meric
Chain A 171–327（157 aa） Fragment：UNP residues 171-327
Chain C 171–327（157 aa） Fragment：UNP residues 171-327
Chain E 171–327（157 aa） Fragment：UNP residues 171-327
Chain G 171–327（157 aa） Fragment：UNP residues 171-327
Chain I 171–327（157 aa） Fragment：UNP residues 171-327
Chain K 171–327（157 aa） Fragment：UNP residues 171-327
Chain M 171–327（157 aa） Fragment：UNP residues 171-327
Chain O 171–327（157 aa） Fragment：UNP residues 171-327
Chain Q 171–327（157 aa） Fragment：UNP residues 171-327
Chain S 171–327（157 aa） Fragment：UNP residues 171-327
Chain U 171–327（157 aa） Fragment：UNP residues 171-327
Chain W 171–327（157 aa） Fragment：UNP residues 171-327
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride
Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 10 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain Q 171–327（157 aa） Fragment：UNP residues 171-327
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride
Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 11 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain S 171–327（157 aa） Fragment：UNP residues 171-327
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride
Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 12 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain U 171–327（157 aa） Fragment：UNP residues 171-327
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride
Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 13 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain W 171–327（157 aa） Fragment：UNP residues 171-327
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride
Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 171–327（157 aa） Fragment：UNP residues 171-327
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride
Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 171–327（157 aa） Fragment：UNP residues 171-327
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride
Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 171–327（157 aa） Fragment：UNP residues 171-327
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride
Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain G 171–327（157 aa） Fragment：UNP residues 171-327
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride
Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 6 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain I 171–327（157 aa） Fragment：UNP residues 171-327
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride
Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 7 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain K 171–327（157 aa） Fragment：UNP residues 171-327
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride
Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 8 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain M 171–327（157 aa） Fragment：UNP residues 171-327
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride
Resolution 2.05 Å R-free 0.346
5C6H Mcl-1 complexed with Mule Deposited 2015-06-23 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 9 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain O 171–327（157 aa） Fragment：UNP residues 171-327
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG3350, calcium chloride
Resolution 2.05 Å R-free 0.346
5FC4 Mcl-1 complexed with small molecule inhibitor Deposited 2015-12-14 Different construct Different 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 ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 172–350（179 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 9.5；298 K；1.27 M sodium citrate, CAPS pH 10.5 or CHES pH 9.5
Resolution 2.74 Å R-free 0.230
5JSB Crystal structure of Mcl1-inhibitor complex Deposited 2016-05-07 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 172–350（179 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 9.5；298 K；1.27 M sodium citrate, CAPS pH 10.5 or CHES pH 9.5
Resolution 2.74 Å R-free 0.230
5JSB Crystal structure of Mcl1-inhibitor complex Deposited 2016-05-07 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 172–350（179 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 9.5；298 K；1.27 M sodium citrate, CAPS pH 10.5 or CHES pH 9.5
Resolution 2.74 Å R-free 0.230
5JSB Crystal structure of Mcl1-inhibitor complex Deposited 2016-05-07 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain G 172–350（179 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 9.5；298 K；1.27 M sodium citrate, CAPS pH 10.5 or CHES pH 9.5
Resolution 2.74 Å R-free 0.230
5JSB Crystal structure of Mcl1-inhibitor complex Deposited 2016-05-07 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain I 172–350（179 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 9.5；298 K；1.27 M sodium citrate, CAPS pH 10.5 or CHES pH 9.5
Resolution 2.74 Å R-free 0.230
5JSB Crystal structure of Mcl1-inhibitor complex Deposited 2016-05-07 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 6 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain K 172–350（179 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 9.5；298 K；1.27 M sodium citrate, CAPS pH 10.5 or CHES pH 9.5
Resolution 2.74 Å R-free 0.230
5LOF Crystal structure of the MBP-MCL1 complex with highly selective and potent inhibitor of MCL1 Deposited 2016-08-09 Different mutation/modification 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 ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 174–327（154 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PCPT 0.1M pH 7.5, PEG 3350 15%w/v, MgCl2 0.1M
Resolution 1.90 Å R-free 0.205
6QB4 Mcl1-scFv complex with an indole acid inhibitor Deposited 2018-12-20 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 174–327（154 aa）
Not recorded HVN 3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PCPT 0.1M pH 7.5, PEG 3350 15%w/v, MgCl2 0.1M
Resolution 2.38 Å R-free 0.231
6QB6 Mcl1 in complex with a Fab Deposited 2018-12-20 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain A 174–327（154 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；54.5 mM PCTP4 45.5 mM PCTP10 15 %w/v PEG-2000 MME
Resolution 2.24 Å R-free 0.232
6QFC Structure of an anti-Mcl1 scFv Deposited 2019-01-09 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 174–327（154 aa）
Not recorded DMS DIMETHYL SULFOXIDE × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；12% PEG10k, 0.1M PCTP pH 7.4, 10% DMSO
Resolution 1.96 Å R-free 0.219
6QFI Structure of human Mcl-1 in complex with BIM BH3 peptide Deposited 2019-01-10 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 171–327（157 aa）
Not recorded ZN ZINC ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.75；293 K；0.2M zinc acetate, 0.2M Imidazole pH 5.75
Resolution 2.40 Å R-free 0.236
6QFM Structure of human Mcl-1 in complex with PUMA BH3 peptide Deposited 2019-01-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 171–327（157 aa）
Mutation：E173D, D241G, L246F, I251V, S255K, T280S, I281V, C286F, S293T, E322Q ZN ZINC ION × 3 CL CHLORIDE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；100 mM imidazole buffer pH 7.0, 50 mM zinc acetate and 20-25% polyethylene glycol (PEG) 3350
Resolution 2.00 Å R-free 0.261
6QFQ Structure of human Mcl-1 in complex with indole acid inhibitor Deposited 2019-01-10 Different construct Different 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 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 mutation/modification 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 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 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 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 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 ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 173–321（149 aa）
Not recorded JLE (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid × 1 NA SODIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；284 K；25% PEG3350, 0.2M MAGNESIUM FORMATE, 1MM MALTOSE
Resolution 2.20 Å R-free 0.211
6QZ8 Structure of Mcl-1 in complex with compound 10d Deposited 2019-03-11 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 171–327（157 aa）
Not recorded JL8 (2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.05M BIS-TRIS pH 6.5, 30% v/v Pentaerythritol ethoxylate (15/4 EO/OH), 0.05M Ammonium Sulphate
Resolution 2.15 Å R-free 0.286
6QZB Structure of Mcl-1 in complex with compound 8d Deposited 2019-03-11 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 171–327（157 aa）
Not recorded JLK (2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.05M BIS-TRIS pH 6.5, 30% v/v Pentaerythritol ethoxylate (15/4 EO/OH), 0.05M Ammonium Sulphate
Resolution 2.00 Å R-free 0.269
6STJ Selective Affimers Recognize BCL-2 Family Proteins Through Non-Canonical Structural Motifs Deposited 2019-09-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric
Chain A 173–327（155 aa）
Chain B 173–327（155 aa）
Chain C 173–327（155 aa）
Chain D 173–327（155 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.6；293 K；30% PEG MME 2K, 0.2M ammonium sulfate, 0.1M sodium acetate pH4.6
Resolution 2.20 Å R-free 0.289
6U63 Mcl-1 bound to compound 17 Deposited 2019-08-29 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 171–323（153 aa）
Not recorded Q0D 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；23 % PEG 3350, 0.1 M Tris pH 8.0
Resolution 2.75 Å R-free 0.262
6U63 Mcl-1 bound to compound 17 Deposited 2019-08-29 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 171–323（153 aa）
Not recorded Q0D 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；23 % PEG 3350, 0.1 M Tris pH 8.0
Resolution 2.75 Å R-free 0.262
6U63 Mcl-1 bound to compound 17 Deposited 2019-08-29 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 171–323（153 aa）
Not recorded Q0D 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；23 % PEG 3350, 0.1 M Tris pH 8.0
Resolution 2.75 Å R-free 0.262
6U63 Mcl-1 bound to compound 17 Deposited 2019-08-29 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 171–323（153 aa）
Not recorded Q0D 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；23 % PEG 3350, 0.1 M Tris pH 8.0
Resolution 2.75 Å R-free 0.262
6U64 Mcl-1 bound to compound 17 Deposited 2019-08-29 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 171–320（150 aa）
Not recorded Q0G 5-[(2-phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；30% PEG 3350, 0.2 mM MgCl2 and 0.1 M ADA pH 6.5
Resolution 2.55 Å R-free 0.239
6U65 Mcl-1 bound to compound 19 Deposited 2019-08-29 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 171–323（153 aa）
Not recorded Q0A 2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1 EDO 1,2-ETHANEDIOL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；18% PEG 3350, 200 mM NH4 Acetate, 100 mM Bis-Tris pH 6.5
Resolution 2.09 Å R-free 0.222
6U65 Mcl-1 bound to compound 19 Deposited 2019-08-29 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 171–323（153 aa）
Not recorded Q0A 2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1 EDO 1,2-ETHANEDIOL × 1 ACT ACETATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；18% PEG 3350, 200 mM NH4 Acetate, 100 mM Bis-Tris pH 6.5
Resolution 2.09 Å R-free 0.222
6U65 Mcl-1 bound to compound 19 Deposited 2019-08-29 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 171–323（153 aa）
Not recorded Q0A 2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1 EDO 1,2-ETHANEDIOL × 1 ACT ACETATE ION × 2 PEG DI(HYDROXYETHYL)ETHER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；18% PEG 3350, 200 mM NH4 Acetate, 100 mM Bis-Tris pH 6.5
Resolution 2.09 Å R-free 0.222
6U65 Mcl-1 bound to compound 19 Deposited 2019-08-29 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 171–323（153 aa）
Not recorded Q0A 2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1 EDO 1,2-ETHANEDIOL × 1 ACT ACETATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；18% PEG 3350, 200 mM NH4 Acetate, 100 mM Bis-Tris pH 6.5
Resolution 2.09 Å R-free 0.222
6U67 Mcl-1 bound to compound 24 Deposited 2019-08-29 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 171–323（153 aa）
Not recorded Q01 2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid × 3 BNL BIPHENYL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；20% (w/v) PEG-1000, 0.1 M Tris pH 7.0
Resolution 1.84 Å R-free 0.222
6U67 Mcl-1 bound to compound 24 Deposited 2019-08-29 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 171–323（153 aa）
Not recorded Q01 2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid × 3 BNL BIPHENYL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；20% (w/v) PEG-1000, 0.1 M Tris pH 7.0
Resolution 1.84 Å R-free 0.222
6U6F The crystal structure of anti-apoptotic Mcl-1 protein in complex with 2, 5-substituted benzoic acid inhibitor 21 Deposited 2019-08-29 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 171–323（153 aa）
Not recorded PZY 2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350 20-22.5%, 0.1 M Bis-Tris 6.5, 0.28 M Ammonium acetate
Resolution 2.90 Å R-free 0.279
6U6F The crystal structure of anti-apoptotic Mcl-1 protein in complex with 2, 5-substituted benzoic acid inhibitor 21 Deposited 2019-08-29 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 171–323（153 aa）
Not recorded PZY 2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350 20-22.5%, 0.1 M Bis-Tris 6.5, 0.28 M Ammonium acetate
Resolution 2.90 Å R-free 0.279
6U6F The crystal structure of anti-apoptotic Mcl-1 protein in complex with 2, 5-substituted benzoic acid inhibitor 21 Deposited 2019-08-29 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 171–323（153 aa）
Not recorded PZY 2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；PEG3350 20-22.5%, 0.1 M Bis-Tris 6.5, 0.28 M Ammonium acetate
Resolution 2.90 Å R-free 0.279
6UA3 Human Mcl-1 in complex with a modified Bim BH3 peptide Deposited 2019-09-10 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 172–325（154 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；1.4 M Na Citrate pH 6.5 0.1 M HEPES pH 7.5
Resolution 1.55 Å R-free 0.203
6UAB Human Mcl-1 in complex with a modified unnatural Bim BH3 peptide Deposited 2019-09-10 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 172–325（154 aa）
Not recorded ADM ADAMANTANE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；1.4 M Na-citrate, pH 6.5 0.1 M HEPES, pH 7.5
Resolution 2.10 Å R-free 0.240
6UD2 co-crystal structure of compound 1 bound to human Mcl-1 Deposited 2019-09-18 Different construct Different 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 ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 172–323（152 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；298 K；0.5M Potassium Thiocyanate, 0.1M Sodium Acetate:HCL pH4.6
Resolution 1.95 Å R-free 0.278
6VBX Crystal structure of Mcl-1 in complex with 138E12 peptide, Lys-covalent antagonist Deposited 2019-12-19 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 172–323（152 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；298 K；0.5M Potassium Thiocyanate, 0.1M Sodium Acetate:HCL pH4.6
Resolution 1.95 Å R-free 0.278
6YBG Structure of Mcl-1 in complex with compound 2g Deposited 2020-03-17 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 171–327（157 aa）
Not recorded OJT (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid × 1 CL CHLORIDE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；284 K；0.1 M Hepes buffer pH 7.5, 0.2 M Ammonium Acetate, 30% PegMME550
Resolution 2.10 Å R-free 0.235
6YBG Structure of Mcl-1 in complex with compound 2g Deposited 2020-03-17 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 171–327（157 aa）
Not recorded OJT (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；284 K；0.1 M Hepes buffer pH 7.5, 0.2 M Ammonium Acetate, 30% PegMME550
Resolution 2.10 Å R-free 0.235
6YBJ Structure of MBP-Mcl-1 in complex with compound 3e Deposited 2020-03-17 Different mutation/modification 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 mutation/modification 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 mutation/modification 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 ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 172–321（150 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；12% PEG 6,000 (w/v), 0.1M Magnesium chloride, 0.1M ADA (pH 6.5)
Resolution 2.38 Å R-free 0.240
7XGE Crystal structure of MCL-1 in complex with computationally designed inhibitor protein Deposited 2022-04-04 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 172–321（150 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；12% PEG 6,000 (w/v), 0.1M Magnesium chloride, 0.1M ADA (pH 6.5)
Resolution 2.38 Å R-free 0.240
7XGE Crystal structure of MCL-1 in complex with computationally designed inhibitor protein Deposited 2022-04-04 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain F 172–321（150 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；12% PEG 6,000 (w/v), 0.1M Magnesium chloride, 0.1M ADA (pH 6.5)
Resolution 2.38 Å R-free 0.240
7XGE Crystal structure of MCL-1 in complex with computationally designed inhibitor protein Deposited 2022-04-04 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain H 172–321（150 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；12% PEG 6,000 (w/v), 0.1M Magnesium chloride, 0.1M ADA (pH 6.5)
Resolution 2.38 Å R-free 0.240
8AV9 INDUCED MYELOID LEUKEMIA CELL DIFFERENTIATION PROTEIN FABCOMPLEX IN COMPLEX WITH COMPOUND 1 Deposited 2022-08-26 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain A 174–327（154 aa）
Not recorded VF8 (3R,6R,7S,8E,11S,12R,22S)-6'-chloro-7-methoxy-11,12-dimethyl-13,13-dioxo-spiro[20-oxa-13-gamma6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-tetralin]-15-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；310 K；15% Peg2kMME, PCTP 0.1M pH 6.5
Resolution 1.99 Å R-free 0.272
8EKX Structure of MBP-Mcl-1 in complex with MIK665 Deposited 2022-09-22 Different mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 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 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 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 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 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
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 ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 171–327（157 aa） Fragment：UNP residues 171-327
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.1 M potassium thiocyanate, 20% polyethylene glycol monomethyl ether 2,000.
Resolution 1.97 Å R-free 0.235
8QSO Crystal structure of human Mcl-1 in complex with compound 1 Deposited 2023-10-10 Different 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 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 ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 174–321（148 aa）
Not recorded MG MAGNESIUM ION × 1 YI7 (3aM,9S,15R)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-yl)oxy]propyl}-2-methyl-15-[2-(morpholin-4-yl)ethyl]-2,10,11,12,13,15-hexahydropyrazolo[4',3':9,10][1,6]oxazacycloundecino[8,7,6-hi]indole-8-carboxylic acid × 1 DMS DIMETHYL SULFOXIDE × 1 PGE TRIETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；3.75 mg/mL MBP-MCL1, 17.5 mM HEPES pH 7.5, 8% PEG 3350, 5% MPD, 5% DMSO, 2.5% PEG400, 75mM NaCl, 25mM Magnesium Formate, 0.75mM DTT, 0.75 mM Maltose, 0.5mM ANJ810, 0.375% glycerol, ~10-4 diluted microseeds, equilibrated against 1.5M NaCl in a EasyXtal 15-Well DropGuard Crystallization Tool
Resolution 1.56 Å R-free 0.218
8VJP Histidine-covalent stapled alpha-helical peptide (155H1) targeting hMcl-1 Deposited 2024-01-07 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 172–323（152 aa）
Not recorded A1AJE (S~1~R)-3-carbamoyl-4-methoxybenzene-1-sulfinic acid × 1 A1AJD (4Z)-oct-4-en-1-ol × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M Imidazole, pH 8.0 and 10% (w/v) PEG 8,000
Resolution 1.13 Å R-free 0.221
8X62 crystal structure of human Mcl-1 kinase domain in complex with RM1 Deposited 2023-11-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 172–321（150 aa）
Chain B 172–321（150 aa）
Not recorded YO0 1-[7-[1,5-dimethyl-3-(phenoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indol-2-yl]-2,2-bis(oxidanyl)ethanone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；0.1M Sodium citrate tribasic dihydrate (pH 5.5-6.5), 18% (v/v) 2-propanol and 13~20% (w/v) PEG 4000.
Resolution 2.80 Å R-free 0.288
8Y1Y Crystal structure of the Mcl-1 in complex with a long BH3 peptide of BAK Deposited 2024-01-25 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 171–327（157 aa） Fragment：UNP residues 171-327
Not recorded ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.01M Nickel (II) Chloride, 0.1M Tris-HCl pH 8.5, 20% polyethylene glycol monomethyl ether 2000
Resolution 2.01 Å R-free 0.252
8Y1Z Crystal structure of the Mcl-1 in complex with a Short BH3 peptide of BAK Deposited 2024-01-25 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 171–327（157 aa） Fragment：UNP residues 171-327
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；0.2M Lithium Acetate, 18-25% polyethylene glycol 3350
Resolution 1.91 Å R-free 0.235
8Y20 Crystal structure of the Mcl-1 in complex with A-1210477 Deposited 2024-01-25 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 173–321（149 aa）
Mutation：E173A,N174A,K240A,K391A,K394A,R398A A1LXV A-1210477 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；25% PEG 3350, 0.2M Magnesium Formate, 1mM Maltose
Resolution 2.23 Å R-free 0.243
8ZCS Crystal structure of the MBP-MCL1 complex with highly selective and potent Cyclic peptide inhibitor Deposited 2024-04-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 3 PDB declaration: trimeric
Chain A 173–321（149 aa）
Chain B 173–321（149 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；290 K；0.2 M MgCl2, 0.1 Tris pH 8.5, 25% w/v Polyethylene glycol 3,350
Resolution 2.79 Å R-free 0.296
9BCG Myeloid cell leukemia-1 (Mcl-1) complexed with compound Deposited 2024-04-09 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 173–320（148 aa）
Not recorded A1ALT 7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-4,5-dimethoxy-1-methyl-1H-indole-2-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；292 K；PEG 3350, Bis-Tris, Magnesium chloride
Resolution 1.90 Å R-free 0.210
9CDT Crystal Structure of MCL-1-Peptide Complex Deposited 2024-06-25 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 172–322（151 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.2 M Sodium chloride, 0.1 M Bis-Tris pH 6.5, and 25% w/v Polyethylene glycol 3,350
Resolution 2.10 Å R-free 0.272
9EFJ Irreversible Mcl-1/HIT2 Complex Deposited 2024-11-20 Different construct Different 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 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 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 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 ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric
Chain A 173–320（148 aa）
Not recorded A1CL6 (2S,4R,5S,12P,23R)-11-chloro-7-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-27,28-dimethoxy-4,15-dimethyl-32-oxo-19-oxa-2,5,15,16,23-pentaazaheptacyclo[21.6.1.1~2,6~.1~5,8~.0~12,31~.0~13,17~.0~26,30~]dotriaconta-1(30),6,8(31),9,11,13,16,24,26,28-decaene-24-carboxylic acid (non-preferred name) × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；25-30% PEG3350, 0.1 M Bis-TRIS pH 6.5, 0.2 M MgCl2
Resolution 1.95 Å R-free 0.223
9UGP Crystal structure of MCL-1 in complex with HRK BH3 Deposited 2025-04-13 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 171–322（152 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291.15 K；0.1 M BIS-TRIS pH 6.5, 25%(w/v) polyethylene glycol monomethyl ether 2000
Resolution 1.39 Å R-free 0.197
9Z3V Histidine-covalent 165G1 targeting hMcl-1 Deposited 2025-11-07 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 172–323（152 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；278 K；0.1 M Sodium Acetate: HCl, pH 4.5, 25 % (w/v) PEG 3350
Resolution 1.60 Å R-free 0.259
9Z3V Histidine-covalent 165G1 targeting hMcl-1 Deposited 2025-11-07 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 172–323（152 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；278 K；0.1 M Sodium Acetate: HCl, pH 4.5, 25 % (w/v) PEG 3350
Resolution 1.60 Å R-free 0.259

141 other PDB entries and 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 370–518； UniProt 173–321

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

SAXS scattering curve SAXS Profile

SAXS profile for 8g3y

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 8g3y
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2. Structure Basics 2. Structure Basics

Entry ID entry_id8g3y
Deposition date deposition_date2023-02-08
Structure title titleMBP-Mcl1 in complex with ligand 34
Keywords keywords;Myeloid cell leukemia 1, Mcl-1, B-cell lymphoma 2, Bcl-2, BH3 mimetic, Protein-protein interaction, Modulator, Apoptosis, Cancer, Leukemia, Myeloma, Lymphoma, Physicochemical properties, ADME properties, Cardiotoxicity, Therapeutic window ;; APOPTOSIS
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier26.29 Å
Radius of gyration Rg (electron density) rg_electron25.33 Å
Forward intensity I(0) i054025000.00
Molecular weight molecular_weight58548.0 kDa
Excluded volume excluded_volume73820 ų
Envelope volume envelope_volume87620 ų
Hydration-shell volume shell_volume29043 ų
Envelope diameter envelope_diameter86.0 Å
Shell Rg shell_rg32.42 Å
Envelope Rg envelope_rg25.40 Å
Shape Rg shape_rg25.30 Å
Total Rg total_rg26.23 Å
Total atoms total_atoms4129
Residues n_residues515
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax86.1 Å
Rg (real space) rg_real26.25 Å
Rg uncertainty (real space) rg_real_error0.50 Å
I(0) (real space) i0_real5.4030e+07
I(0) uncertainty (real space) i0_real_error7.6140e+05
Rg (reciprocal space) rg_reciprocal26.27 Å
I(0) (reciprocal space) i0_reciprocal54030000.0000
Solution quality estimate total_estimate0.8948
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks1
Primary peak position r_peak_primary84.6 Å
Skewness Skewness skewness0.290
Kurtosis Kurtosis kurtosis-0.487
Angular range angular_range— – 0.3000 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha18450000.0000
Real-space data points n_real_points61
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.885; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.986; Smooth: 0.985
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (7)

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7. Fold Classification (SCOP + CATH) 2 domains

CATH v4.4 (2 domains)

Domain ID domain_id8g3yA01
Class class3 — Alpha Beta
Architecture architecture40 — 3-Layer(aba) Sandwich
Topology topology190 — D-Maltodextrin-Binding Protein; domain 2
Homologous superfamily homologous superfamily10 — Periplasmic binding protein-like II
Domain ID domain_id8g3yA02
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology437 — Apoptosis Regulator Bcl-x
Homologous superfamily homologous superfamily10 — Blc2-like
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8. Citations (1)

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9. Files and Curves (10)