9clb

Crystal structure of Bak bound to the inhibitory aBAK

Method: X-RAY DIFFRACTION D_max: 96.3 Å Quality: EXCELLENT

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

Bcl-2 homologous antagonist/killer

Homo sapiens

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain A； UniProt 86–186	Mutation：C166S	aBAK × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION；pH 6.5；293 K；0.1 M 2-(N-Morpholino)ethanesulfonic acid (MES) pH 6.5, 0.2 M L-Proline and 10% (w/v) polyethylene glycol (PEG) 3350	Resolution 2.86 Å R-free 0.270
2	Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain C； UniProt 86–186	Mutation：C166S	aBAK × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION；pH 6.5；293 K；0.1 M 2-(N-Morpholino)ethanesulfonic acid (MES) pH 6.5, 0.2 M L-Proline and 10% (w/v) polyethylene glycol (PEG) 3350	Resolution 2.86 Å R-free 0.270
3	Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain E； UniProt 86–186	Mutation：C166S	aBAK × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION；pH 6.5；293 K；0.1 M 2-(N-Morpholino)ethanesulfonic acid (MES) pH 6.5, 0.2 M L-Proline and 10% (w/v) polyethylene glycol (PEG) 3350	Resolution 2.86 Å R-free 0.270
4	Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain G； UniProt 86–186	Mutation：C166S	aBAK × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION；pH 6.5；293 K；0.1 M 2-(N-Morpholino)ethanesulfonic acid (MES) pH 6.5, 0.2 M L-Proline and 10% (w/v) polyethylene glycol (PEG) 3350	Resolution 2.86 Å R-free 0.270

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 9CLB	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1BXL STRUCTURE OF BCL-XL/BAK PEPTIDE COMPLEX, NMR, MINIMIZED AVERAGE STRUCTURE Deposited 1996-10-16	Different construct Different mutation/modification Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 72–87（16 aa） Fragment：RESIDUES 572 - 587 OF BAK PROTEIN	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions 303 K	Resolution not provided
2IMS The X-ray Structure of a Bak Homodimer Reveals an Inhibitory Zinc Binding Site Deposited 2006-10-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 16–186（171 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；PEG 3350 15-30% and 1-50 mM zinc acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.48 Å R-free 0.204
2IMT The X-ray Structure of a Bak Homodimer Reveals an Inhibitory Zinc Binding Site Deposited 2006-10-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 16–186（171 aa）	Not recorded	ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；PEG 3350 15-30% and 0.2 M ammonium fluoride, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.49 Å R-free 0.220
2IMT The X-ray Structure of a Bak Homodimer Reveals an Inhibitory Zinc Binding Site Deposited 2006-10-04	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 16–186（171 aa）	Not recorded	ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；PEG 3350 15-30% and 0.2 M ammonium fluoride, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.49 Å R-free 0.220
2JCN The crystal structure of BAK1 - a mitochondrial apoptosis regulator Deposited 2006-12-27	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 21–190（170 aa）	Not recorded	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；22% PEG3350, 20% GLYCEROL, 0.2M SODIUM SULPHATE, 2MM TCEP, 0.3M NACL, 20 MM HEPES PH7.5, pH 7.50	Resolution 1.80 Å R-free 0.232
2LP8 SOLUTION STRUCTURE OF AN APOPTOSIS ACTIVATING PHOTOSWITCHABLE BAK PEPTIDE BOUND to BCL-XL Deposited 2012-02-03	Different construct Different mutation/modification 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 72–87（16 aa） Fragment：BH3 domain residues 72-87	Mutation：Q73C, Q77A, I80A, I81F, D84C Non-standard monomer：Yes (specific site not provided by mmCIF)	33B 3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid} × 1	SOLUTION NMR NMR measurement conditions pH 7.3；298 K；Ionic strength (raw mmCIF value) 50；Pressure AMBIENT NMR sample composition 1 MM [U-98% 13C U-98% 15N] BCL- XL, 1.1 MM PHOTOSWITCHABLE BAK, 5 MM SODIUM PHOSPHATE, 5 MM 2- MERCAPTOETHANOL, 90% H2O/10% D2O \| 90% H2O/10% D2O NMR sample composition 1 MM [U-98% 13C U-98% 15N] BCL- XL, 1.1 MM PHOTOSWITCHABLE BAK, 5 MM SODIUM PHOSPHATE, 90% H2O/10% D2O \| 90% H2O/10% D2O NMR sample composition 1 MM [U-98% 13C U-98% 15N] BCL-XL, 1.1 MM PHOTOSWITCHABLE BAK, 5 MM SODIUM PHOSPHATE, 100% D2O \| 90% H2O/10% D2O	Resolution not provided
2M5B The NMR structure of the BID-BAK complex Deposited 2013-02-19	Different construct Different mutation/modification Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 18–186（169 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 6.8；300 K；Ionic strength (raw mmCIF value) 0；Pressure ambient NMR sample composition ~0.5 mM [U-98% 13C; U-98% 15N] human cBAK, ~0.5 mM human BID BH3 SAHB, 90% H2O/10% D2O \| 90% H2O/10% D2O	Resolution not provided
2XPX Crystal structure of BHRF1:Bak BH3 complex Deposited 2010-08-31	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 67–92（26 aa） Fragment：RESIDUES 67-92	Not recorded	NO3 NITRATE ION × 4 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 4.4；1.6 M NANO3, 50 MM MALIC ACID PH 4.4	Resolution 2.05 Å R-free 0.217
2YV6 Crystal structure of human Bcl-2 family protein Bak Deposited 2007-04-09	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 23–185（163 aa） Fragment：residues 23-185	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.2；293 K；ammonium sulfate, iso-propanol, pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.50 Å R-free 0.248
3I1H Crystal structure of human BFL-1 in complex with BAK BH3 peptide Deposited 2009-06-26	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 72–87（16 aa） Fragment：BH3	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；298 K；1.5 M sodium malonate, pH 5.8 protein 1.67 mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.20 Å R-free 0.238
3QBR BakBH3 in complex with sjA Deposited 2011-01-13	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 63–96（34 aa） Fragment：BH3 (UNP RESIDUES 63-96)	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；295 K；1M tri-sodium citrate, 0.1M CHES, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.60 Å R-free 0.234
3QBR BakBH3 in complex with sjA Deposited 2011-01-13	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain Y 63–96（34 aa） Fragment：BH3 (UNP RESIDUES 63-96)	Not recorded	NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 9；295 K；1M tri-sodium citrate, 0.1M CHES, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.60 Å R-free 0.234
4D2L Vaccinia Virus F1L bound to Bak BH3 Deposited 2014-05-12	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain B 67–91（25 aa） Fragment：RESIDUES 67-91	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；0.18 M AMMONIUM SULFATE AND 2.25 M LICL., pH 7.5	Resolution 2.90 Å R-free 0.228
4U2U Bak domain swapped dimer induced by BidBH3 with CHAPS Deposited 2014-07-18	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 23–186（164 aa） Fragment：UNP residues 23-186 Chain B 23–186（164 aa） Fragment：UNP residues 23-186	Mutation：C166S Mutation：C166S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；26.7% PEG 3350, 0.05 M sodium acetate	Resolution 2.90 Å R-free 0.263
4U2V Bak BH3-in-Groove dimer (GFP) Deposited 2014-07-18	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: dimeric	Chain B 68–148（81 aa） Fragment：UNP P42212 residues 1-230, UNP Q16611 residues 68-148 Chain C 68–148（81 aa） Fragment：UNP P42212 residues 1-230, UNP Q16611 residues 68-148	Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF)	CAC CACODYLATE ION × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；281 K；4.5% PEG 8000, 40% MPD, 100 mM tri-sodium citrate, 90 mM cacodylate acid pH 6.5 and 1% Octyl glucoside	Resolution 2.30 Å R-free 0.250
4U2V Bak BH3-in-Groove dimer (GFP) Deposited 2014-07-18	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: dimeric	Chain A 68–148（81 aa） Fragment：UNP P42212 residues 1-230, UNP Q16611 residues 68-148 Chain D 68–148（81 aa） Fragment：UNP P42212 residues 1-230, UNP Q16611 residues 68-148	Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF)	CAC CACODYLATE ION × 5 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；281 K；4.5% PEG 8000, 40% MPD, 100 mM tri-sodium citrate, 90 mM cacodylate acid pH 6.5 and 1% Octyl glucoside	Resolution 2.30 Å R-free 0.250
4UF1 Deerpox virus DPV022 in complex with Bak BH3 Deposited 2014-12-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain B 67–92（26 aa） Fragment：BH3, UNP RESIDUES 67-92	Not recorded	SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.5；17% PEG 8000, 0.2M MES PH 5.5, 0.2M AMMONIUM SULPHATE	Resolution 2.30 Å R-free 0.206
5AJK Crystal structure of variola virus virulence factor F1L in complex with human Bak BH3 domain Deposited 2015-02-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain B 67–92（26 aa） Fragment：RESIDUES 67-92 Chain D 67–92（26 aa） Fragment：RESIDUES 67-92	Not recorded	CL CHLORIDE ION × 2 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.2；1.7 M MGSO4, 0.1 M NA-ACETATE PH 5.2	Resolution 2.55 Å R-free 0.240
5AJK Crystal structure of variola virus virulence factor F1L in complex with human Bak BH3 domain Deposited 2015-02-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain F 67–92（26 aa） Fragment：RESIDUES 67-92 Chain L 67–92（26 aa） Fragment：RESIDUES 67-92	Not recorded	ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.2；1.7 M MGSO4, 0.1 M NA-ACETATE PH 5.2	Resolution 2.55 Å R-free 0.240
5AJK Crystal structure of variola virus virulence factor F1L in complex with human Bak BH3 domain Deposited 2015-02-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain H 67–92（26 aa） Fragment：RESIDUES 67-92 Chain J 67–92（26 aa） Fragment：RESIDUES 67-92	Not recorded	ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.2；1.7 M MGSO4, 0.1 M NA-ACETATE PH 5.2	Resolution 2.55 Å R-free 0.240
5FMI Human Bak Q77L Deposited 2015-11-06	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 23–184（162 aa） Fragment：UNP RESIDUES 23-184	Mutation：YES	ZN ZINC ION × 6	X-RAY DIFFRACTION X-ray crystallization conditions pH 4.5；10% PEG 3350, 0.1M SODIUM ACETATE PH 4.5, 20 MM ZINC ACETATE	Resolution 1.49 Å R-free 0.211
5FMK Bcl-xL with Bak BH3 complex Deposited 2015-11-06	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain B 63–96（34 aa） Fragment：BH3 DOMAIN, UNP RESIDUES 63-96	Not recorded	GOL GLYCEROL × 8	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；0.16M CALCIUM ACETATE, 0.08M SODIUM CACODYLATE, PH6.5, 20% GLYCEROL, 14.4% PEG 8000	Resolution 1.73 Å R-free 0.186
5VWV Bak core latch dimer in complex with Bim-BH3 - Cubic Deposited 2017-05-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 23–186（164 aa） Fragment：UNP residues 23-186	Mutation：C166S	TFA trifluoroacetic acid × 1 EDO 1,2-ETHANEDIOL × 6 CL CHLORIDE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；281 K；18 % glycerol, 21.6 % PEG (poly-ethylene glycol) 1500 and 0.5 % ethyl acetate	Resolution 1.90 Å R-free 0.177
5VWV Bak core latch dimer in complex with Bim-BH3 - Cubic Deposited 2017-05-23	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 23–186（164 aa） Fragment：UNP residues 23-186	Mutation：C166S	TFA trifluoroacetic acid × 2 EDO 1,2-ETHANEDIOL × 12 CL CHLORIDE ION × 2 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；281 K；18 % glycerol, 21.6 % PEG (poly-ethylene glycol) 1500 and 0.5 % ethyl acetate	Resolution 1.90 Å R-free 0.177
5VWW Bak core latch dimer in complex with Bim-RT - Tetragonal Deposited 2017-05-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain A 23–186（164 aa） Fragment：UNP residues 23-186 Chain B 23–186（164 aa） Fragment：UNP residues 23-186	Mutation：C166S Mutation：C166S	MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 BR BROMIDE ION × 2 IMD IMIDAZOLE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；281 K；12.5 % MPD (2-methyl-2,4-pentanediol), 38 mM imidazole pH 6.5, 12.5 % PEG 1000, 12.5 % PEG 3350, 30 mM sodium fluoride, 30 mM sodium iodide, 62 mM sodium MES pH 6.5 and 30 mM sodium bromide	Resolution 2.80 Å R-free 0.281
5VWX Bak core latch dimer in complex with Bim-h0-h3Glt Deposited 2017-05-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain A 23–186（164 aa） Fragment：UNP residues 23-186 Chain C 23–186（164 aa） Fragment：UNP residues 23-186	Not recorded	EDO 1,2-ETHANEDIOL × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；281 K；200 mM calcium acetate, 30 % PEG 400 and 100 mM sodium acetate-acetic acid pH 5.0	Resolution 2.49 Å R-free 0.305
5VWY Bak core latch dimer in complex with Bim-h3Pc-RT Deposited 2017-05-23	Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain A 23–186（164 aa） Fragment：UNP residues 23-186	Mutation：C166S	PO4 PHOSPHATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；277 K；15.8 % PEG 8000, 50 mM potassium dihydrogen phosphate, and 22.7 % glycerol	Resolution 1.55 Å R-free 0.216
5VWZ Bak in complex with Bim-h3Pc Deposited 2017-05-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain A 23–186（164 aa） Fragment：UNP residues 23-186 Chain C 23–186（164 aa） Fragment：UNP residues 23-186	Mutation：C166S Mutation：C166S	1PG 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL × 2 NH4 AMMONIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；281 K；10 % PEG 20000, 20 % PEG MME 550, 38 mM Imidazole pH 6.5, 20 mM ammonium acetate, 20 mM potassium sodium tartrate, 20 mM sodium formate, 62 mM sodium MES pH 6.5, 20 mM trisodium citrate, and 20 mM sodium oxamate	Resolution 1.62 Å R-free 0.191
5VX0 Bak in complex with Bim-h3Glg Deposited 2017-05-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain A 23–186（164 aa） Fragment：UNP residues 23-186 Chain C 23–186（164 aa） Fragment：UNP residues 23-186	Mutation：C166S Mutation：C166S	MG MAGNESIUM ION × 6 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；281 K；200 mM magnesium chloride, 25 % PEG 3350, and 100 mM bis-tris chloride (pH 6.5)	Resolution 1.60 Å R-free 0.200
5VX1 Bak L100A Deposited 2017-05-23	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 23–186（164 aa） Fragment：UNP residues 23-186 Chain B 23–186（164 aa） Fragment：UNP residues 23-186	Mutation：L100A, C166S Mutation：L100A, C166S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；281 K；1M sodium malonate-malonic acid pH 7.0 and 10 % DL-malate-MES-tris pH 9	Resolution 1.22 Å R-free 0.193
6ODH BH3 domain swapped dimer of a BAK fragment Deposited 2019-03-26	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 71–147（77 aa） Fragment：residues 71-147 Chain B 71–147（77 aa） Fragment：residues 71-147	Not recorded	SO4 SULFATE ION × 2 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；12% PEG 3350 and 100 mM ammonium sulfate	Resolution 2.30 Å R-free 0.271
6ODH BH3 domain swapped dimer of a BAK fragment Deposited 2019-03-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 71–147（77 aa） Fragment：residues 71-147 Chain D 71–147（77 aa） Fragment：residues 71-147	Not recorded	EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；12% PEG 3350 and 100 mM ammonium sulfate	Resolution 2.30 Å R-free 0.271
6ODH BH3 domain swapped dimer of a BAK fragment Deposited 2019-03-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain E 71–147（77 aa） Fragment：residues 71-147 Chain F 71–147（77 aa） Fragment：residues 71-147	Not recorded	EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 2 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277 K；12% PEG 3350 and 100 mM ammonium sulfate	Resolution 2.30 Å R-free 0.271
6UXM Crystal structure of BAK core domain BH3-groove-dimer in complex with E. coli lipid Deposited 2019-11-07	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 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148 Chain B 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148	Not recorded	PEE 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；ammonium sulphate, PEG 10000, sodium acetate, bis-tris chloride	Resolution 2.49 Å R-free 0.237
6UXM Crystal structure of BAK core domain BH3-groove-dimer in complex with E. coli lipid Deposited 2019-11-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148 Chain D 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148	Not recorded	PEE 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；ammonium sulphate, PEG 10000, sodium acetate, bis-tris chloride	Resolution 2.49 Å R-free 0.237
6UXM Crystal structure of BAK core domain BH3-groove-dimer in complex with E. coli lipid Deposited 2019-11-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain E 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148 Chain F 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148	Not recorded	PEE 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；ammonium sulphate, PEG 10000, sodium acetate, bis-tris chloride	Resolution 2.49 Å R-free 0.237
6UXN Crystal structure of BAK core domain BH3-groove-dimer in complex with phosphatidylserine Deposited 2019-11-07	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 68–148（81 aa） Chain B 68–148（81 aa）	Not recorded	8SP O-[(R)-{[(2R)-2,3-bis(octanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine × 4 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；ammonium sulphate	Resolution 2.49 Å R-free 0.253
6UXN Crystal structure of BAK core domain BH3-groove-dimer in complex with phosphatidylserine Deposited 2019-11-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 68–148（81 aa） Chain D 68–148（81 aa）	Not recorded	8SP O-[(R)-{[(2R)-2,3-bis(octanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine × 2 SO4 SULFATE ION × 2 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；ammonium sulphate	Resolution 2.49 Å R-free 0.253
6UXN Crystal structure of BAK core domain BH3-groove-dimer in complex with phosphatidylserine Deposited 2019-11-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain E 68–148（81 aa） Chain F 68–148（81 aa）	Not recorded	8SP O-[(R)-{[(2R)-2,3-bis(octanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine × 3 SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；ammonium sulphate	Resolution 2.49 Å R-free 0.253
6UXN Crystal structure of BAK core domain BH3-groove-dimer in complex with phosphatidylserine Deposited 2019-11-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain G 68–148（81 aa） Chain H 68–148（81 aa）	Not recorded	8SP O-[(R)-{[(2R)-2,3-bis(octanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine × 3 SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；ammonium sulphate	Resolution 2.49 Å R-free 0.253
6UXN Crystal structure of BAK core domain BH3-groove-dimer in complex with phosphatidylserine Deposited 2019-11-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain I 68–148（81 aa） Chain J 68–148（81 aa）	Not recorded	8SP O-[(R)-{[(2R)-2,3-bis(octanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine × 3 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；ammonium sulphate	Resolution 2.49 Å R-free 0.253
6UXN Crystal structure of BAK core domain BH3-groove-dimer in complex with phosphatidylserine Deposited 2019-11-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain K 68–148（81 aa） Chain L 68–148（81 aa）	Not recorded	8SP O-[(R)-{[(2R)-2,3-bis(octanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine × 3 SO4 SULFATE ION × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；ammonium sulphate	Resolution 2.49 Å R-free 0.253
6UXO Crystal structure of BAK core domain BH3-groove-dimer in complex with DDM Deposited 2019-11-07	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 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148 Chain B 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148	Not recorded	LMT DODECYL-BETA-D-MALTOSIDE × 3 SO4 SULFATE ION × 6 ACT ACETATE ION × 1 EDO 1,2-ETHANEDIOL × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.6；293 K；ammonium sulfate, n-Dodecyl-b-D-maltoside, sodium acetate	Resolution 1.80 Å R-free 0.250
6UXO Crystal structure of BAK core domain BH3-groove-dimer in complex with DDM Deposited 2019-11-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148 Chain D 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148	Not recorded	LMT DODECYL-BETA-D-MALTOSIDE × 4 SO4 SULFATE ION × 7 ACT ACETATE ION × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.6；293 K；ammonium sulfate, n-Dodecyl-b-D-maltoside, sodium acetate	Resolution 1.80 Å R-free 0.250
6UXO Crystal structure of BAK core domain BH3-groove-dimer in complex with DDM Deposited 2019-11-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain E 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148 Chain F 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148	Not recorded	LMT DODECYL-BETA-D-MALTOSIDE × 5 SO4 SULFATE ION × 5 ACT ACETATE ION × 1 EDO 1,2-ETHANEDIOL × 7	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.6；293 K；ammonium sulfate, n-Dodecyl-b-D-maltoside, sodium acetate	Resolution 1.80 Å R-free 0.250
6UXO Crystal structure of BAK core domain BH3-groove-dimer in complex with DDM Deposited 2019-11-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain G 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148 Chain H 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148	Not recorded	LMT DODECYL-BETA-D-MALTOSIDE × 4 SO4 SULFATE ION × 7 ACT ACETATE ION × 1 EDO 1,2-ETHANEDIOL × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.6；293 K；ammonium sulfate, n-Dodecyl-b-D-maltoside, sodium acetate	Resolution 1.80 Å R-free 0.250
6UXO Crystal structure of BAK core domain BH3-groove-dimer in complex with DDM Deposited 2019-11-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain I 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148 Chain J 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148	Not recorded	LMT DODECYL-BETA-D-MALTOSIDE × 5 SO4 SULFATE ION × 6 ACT ACETATE ION × 1 EDO 1,2-ETHANEDIOL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.6；293 K；ammonium sulfate, n-Dodecyl-b-D-maltoside, sodium acetate	Resolution 1.80 Å R-free 0.250
6UXO Crystal structure of BAK core domain BH3-groove-dimer in complex with DDM Deposited 2019-11-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain K 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148 Chain L 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148	Not recorded	LMT DODECYL-BETA-D-MALTOSIDE × 3 SO4 SULFATE ION × 4 ACT ACETATE ION × 1 EDO 1,2-ETHANEDIOL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.6；293 K；ammonium sulfate, n-Dodecyl-b-D-maltoside, sodium acetate	Resolution 1.80 Å R-free 0.250
6UXP Crystal structure of BAK core domain BH3-groove-dimer in complex with phosphatidylglycerol Deposited 2019-11-07	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 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148 Chain B 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148	Not recorded	PG8 1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL) × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；magnesium chloride, PEG 4000, tris-chloride	Resolution 2.49 Å R-free 0.247
6UXP Crystal structure of BAK core domain BH3-groove-dimer in complex with phosphatidylglycerol Deposited 2019-11-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148 Chain D 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148	Not recorded	PG8 1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL) × 3 GOL GLYCEROL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；magnesium chloride, PEG 4000, tris-chloride	Resolution 2.49 Å R-free 0.247
6UXP Crystal structure of BAK core domain BH3-groove-dimer in complex with phosphatidylglycerol Deposited 2019-11-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain E 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148 Chain F 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148	Not recorded	PG8 1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL) × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；magnesium chloride, PEG 4000, tris-chloride	Resolution 2.49 Å R-free 0.247
6UXP Crystal structure of BAK core domain BH3-groove-dimer in complex with phosphatidylglycerol Deposited 2019-11-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain G 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148 Chain H 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148	Not recorded	PG8 1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL) × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；magnesium chloride, PEG 4000, tris-chloride	Resolution 2.49 Å R-free 0.247
6UXQ Crystal structure of BAK core domain BH3-groove-dimer in complex with POPC and C8E4 Deposited 2019-11-07	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 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148 Chain B 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148	Not recorded	SO4 SULFATE ION × 3 C8E (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE × 6 EDO 1,2-ETHANEDIOL × 3 LBN 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；ammonium sulphate, trisodium citrate, tetraethylene glycol monooctyl ether, 1-palmitoyl-2-oleoyl-glycero-3-phosphocholine	Resolution 1.70 Å R-free 0.214
6UXQ Crystal structure of BAK core domain BH3-groove-dimer in complex with POPC and C8E4 Deposited 2019-11-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148 Chain D 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148	Not recorded	SO4 SULFATE ION × 1 C8E (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；ammonium sulphate, trisodium citrate, tetraethylene glycol monooctyl ether, 1-palmitoyl-2-oleoyl-glycero-3-phosphocholine	Resolution 1.70 Å R-free 0.214
6UXR Crystal structure of BAK core domain BH3-groove-dimer in complex with LysoPC Deposited 2019-11-07	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 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148 Chain B 68–148（81 aa） Fragment：Core/dimerisation domain, residues 68-148	Not recorded	K6G [(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] hexadecanoate × 2 PG4 TETRAETHYLENE GLYCOL × 1 PGE TRIETHYLENE GLYCOL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；calcium chloride, PEG 3350, sodium acetate, sodium HEPES	Resolution 1.80 Å R-free 0.232
7K02 The crystal structure of a BAK dimer activated by detergent Deposited 2020-09-02	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 67–186（120 aa） Chain B 67–186（120 aa）	Mutation：C166S Mutation：C166S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7；291 K；50% (v/v) methane pentane diol (MPD) and 0.1 M imidazole pH 7.0	Resolution 3.40 Å R-free 0.343
7K02 The crystal structure of a BAK dimer activated by detergent Deposited 2020-09-02	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 67–186（120 aa） Chain D 67–186（120 aa）	Mutation：C166S Mutation：C166S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7；291 K；50% (v/v) methane pentane diol (MPD) and 0.1 M imidazole pH 7.0	Resolution 3.40 Å R-free 0.343
7K02 The crystal structure of a BAK dimer activated by detergent Deposited 2020-09-02	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain E 67–186（120 aa） Chain F 67–186（120 aa）	Mutation：C166S Mutation：C166S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 7；291 K；50% (v/v) methane pentane diol (MPD) and 0.1 M imidazole pH 7.0	Resolution 3.40 Å R-free 0.343
7LK4 Crystal structure of BAK L100A in complex with activating antibody fragments Deposited 2021-02-01	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain P 23–186（164 aa） Chain R 23–186（164 aa）	Mutation：L100A, C166S Mutation：L100A, C166S	MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；281 K；38.9 % 2-methyl-2,4-pentanediol, 0.1 M Sodium cacodylate pH 6.44, 4 % Polyethylene glycol 8000	Resolution 3.10 Å R-free 0.262
7LK4 Crystal structure of BAK L100A in complex with activating antibody fragments Deposited 2021-02-01	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain Q 23–186（164 aa） Chain S 23–186（164 aa）	Mutation：L100A, C166S Mutation：L100A, C166S	MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；281 K；38.9 % 2-methyl-2,4-pentanediol, 0.1 M Sodium cacodylate pH 6.44, 4 % Polyethylene glycol 8000	Resolution 3.10 Å R-free 0.262
7M5A Crystal Structure of human BAK in complex with W3W5_BID Deposited 2021-03-23	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 21–186（166 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；293 K；0.2 M Potassium Sodium tartrate, 20% PEG 3350	Resolution 1.50 Å R-free 0.219
7M5B Crystal Structure of human BAK in complex with M3W5_BID Deposited 2021-03-23	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 21–186（166 aa）	Not recorded	CU COPPER (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.5；293 K；15% PEG 4000 0.2 M NaCl 0.1 MES 6.5	Resolution 1.85 Å R-free 0.205
7M5B Crystal Structure of human BAK in complex with M3W5_BID Deposited 2021-03-23	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 21–186（166 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.5；293 K；15% PEG 4000 0.2 M NaCl 0.1 MES 6.5	Resolution 1.85 Å R-free 0.205
7M5C Crystal Structure of human BAK in complex with WT BAK BH3 peptide Deposited 2021-03-23	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 21–186（166 aa） Chain B 68–89（22 aa）	Not recorded	CU COPPER (II) ION × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.5；293 K；0.1 M MES (pH 6.5), 0.5 M Ammonium Sulfate	Resolution 3.06 Å R-free 0.249
7M5C Crystal Structure of human BAK in complex with WT BAK BH3 peptide Deposited 2021-03-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 10 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain S 21–186（166 aa） Chain T 68–89（22 aa）	Not recorded	CU COPPER (II) ION × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.5；293 K；0.1 M MES (pH 6.5), 0.5 M Ammonium Sulfate	Resolution 3.06 Å R-free 0.249
7M5C Crystal Structure of human BAK in complex with WT BAK BH3 peptide Deposited 2021-03-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 21–186（166 aa） Chain D 68–89（22 aa）	Not recorded	CU COPPER (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.5；293 K；0.1 M MES (pH 6.5), 0.5 M Ammonium Sulfate	Resolution 3.06 Å R-free 0.249
7M5C Crystal Structure of human BAK in complex with WT BAK BH3 peptide Deposited 2021-03-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain E 21–186（166 aa） Chain F 68–89（22 aa）	Not recorded	CU COPPER (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.5；293 K；0.1 M MES (pH 6.5), 0.5 M Ammonium Sulfate	Resolution 3.06 Å R-free 0.249
7M5C Crystal Structure of human BAK in complex with WT BAK BH3 peptide Deposited 2021-03-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain G 21–186（166 aa） Chain H 68–89（22 aa）	Not recorded	CU COPPER (II) ION × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.5；293 K；0.1 M MES (pH 6.5), 0.5 M Ammonium Sulfate	Resolution 3.06 Å R-free 0.249
7M5C Crystal Structure of human BAK in complex with WT BAK BH3 peptide Deposited 2021-03-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain I 21–186（166 aa） Chain J 68–89（22 aa）	Not recorded	CU COPPER (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.5；293 K；0.1 M MES (pH 6.5), 0.5 M Ammonium Sulfate	Resolution 3.06 Å R-free 0.249
7M5C Crystal Structure of human BAK in complex with WT BAK BH3 peptide Deposited 2021-03-23	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 6 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain K 21–186（166 aa） Chain L 68–89（22 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.5；293 K；0.1 M MES (pH 6.5), 0.5 M Ammonium Sulfate	Resolution 3.06 Å R-free 0.249
7M5C Crystal Structure of human BAK in complex with WT BAK BH3 peptide Deposited 2021-03-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 7 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain M 21–186（166 aa） Chain N 68–89（22 aa）	Not recorded	CU COPPER (II) ION × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.5；293 K；0.1 M MES (pH 6.5), 0.5 M Ammonium Sulfate	Resolution 3.06 Å R-free 0.249
7M5C Crystal Structure of human BAK in complex with WT BAK BH3 peptide Deposited 2021-03-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 8 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain O 21–186（166 aa） Chain P 68–89（22 aa）	Not recorded	CU COPPER (II) ION × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.5；293 K；0.1 M MES (pH 6.5), 0.5 M Ammonium Sulfate	Resolution 3.06 Å R-free 0.249
7M5C Crystal Structure of human BAK in complex with WT BAK BH3 peptide Deposited 2021-03-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 9 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain Q 21–186（166 aa） Chain R 68–89（22 aa）	Not recorded	CU COPPER (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.5；293 K；0.1 M MES (pH 6.5), 0.5 M Ammonium Sulfate	Resolution 3.06 Å R-free 0.249
7OFM NMR structure of the Bak transmembrane helix in DPC micelles Deposited 2021-05-05	Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 183–211（29 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 7；310 K；Ionic strength (raw mmCIF value) 100；Pressure 1 NMR sample composition 400 uM [U-13C; U-15N; U-2H] Bak-TMH, 20 mM sodium phosphate, 50 mM sodium chloride, 0.5 mM EDTA, 5 mM DTT, 300 mM DPC, 95% H2O/5% D2O \| 95% H2O/5% D2O	Resolution not provided
7OFO NMR structure of the Bak transmembrane helix in lipid nanodiscs Deposited 2021-05-05	Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 183–211（29 aa）	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 7；315 K；Ionic strength (raw mmCIF value) 100；Pressure 1 NMR sample composition 400 uM [U-13C; U-15N; U-2H] Bak transmembrane helix, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM EDTA, 95% H2O/5% D2O \| 95% H2O/5% D2O	Resolution not provided
8CZF Human BAK in complex with the dF2 peptide Deposited 2022-05-24	Different construct Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 23–186（164 aa）	Mutation：C166S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；1.2 M sodium malonate	Resolution 1.30 Å R-free 0.180
8CZG Human BAK in complex with the dF3 peptide Deposited 2022-05-24	Different construct Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 23–186（164 aa）	Mutation：C166S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG 3350 (20% w/v), 0.2 M calcium acetate	Resolution 1.99 Å R-free 0.267
8CZG Human BAK in complex with the dF3 peptide Deposited 2022-05-24	Different construct Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 23–186（164 aa）	Mutation：C166S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG 3350 (20% w/v), 0.2 M calcium acetate	Resolution 1.99 Å R-free 0.267
8CZG Human BAK in complex with the dF3 peptide Deposited 2022-05-24	Different construct Different experimental conditions Different structure-quality metrics	Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 23–186（164 aa）	Mutation：C166S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG 3350 (20% w/v), 0.2 M calcium acetate	Resolution 1.99 Å R-free 0.267
8CZG Human BAK in complex with the dF3 peptide Deposited 2022-05-24	Different construct Different experimental conditions Different structure-quality metrics	Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain D 23–186（164 aa）	Mutation：C166S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；PEG 3350 (20% w/v), 0.2 M calcium acetate	Resolution 1.99 Å R-free 0.267
8CZH Human BAK in complex with the dM2 peptide Deposited 2022-05-24	Different construct Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 23–186（164 aa）	Mutation：C166S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；3.5 M sodium formate	Resolution 1.30 Å R-free 0.201
8GSV Crystal structure of human BAK in complex with the Pxt1 BH3 domain Deposited 2022-09-07	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 24 PDB declaration: 24-meric	Chain A 23–185（163 aa） Chain C 23–185（163 aa） Chain E 23–185（163 aa） Chain G 23–185（163 aa） Chain I 23–185（163 aa） Chain K 23–185（163 aa） Chain M 23–185（163 aa） Chain O 23–185（163 aa） Chain Q 23–185（163 aa） Chain S 23–185（163 aa） Chain U 23–185（163 aa） Chain W 23–185（163 aa）	Mutation：C166S Mutation：C166S Mutation：C166S Mutation：C166S Mutation：C166S Mutation：C166S Mutation：C166S Mutation：C166S Mutation：C166S Mutation：C166S Mutation：C166S Mutation：C166S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；291 K；0.1 M Sodium citrate(pH 4.8) and 17 % PEG 3000	Resolution 2.20 Å R-free 0.266
8IGC Crystal structure of Bak bound to Bnip5 BH3 Deposited 2023-02-20	Different construct Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 23–183（161 aa）	Mutation：C166S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；291 K；0.7 M sodium citrate tribasic dehydrate and 0.1 M Tris-HCl (pH 8.5)	Resolution 1.70 Å R-free 0.226
8IVB K113-Ubiquitinated BAK Deposited 2023-03-26	Different construct Different mutation/modification Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 18–186（169 aa）	Mutation：K113C	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 6.8；310 K；Ionic strength (raw mmCIF value) 100；Pressure 1 NMR sample composition 20 mM sodium phosphate, 0.1 M sodium chloride, 95% H2O/5% D2O \| 95% H2O/5% D2O	Resolution not provided
8SRX Crystal structure of BAK-BAX heterodimer with lysoPC Deposited 2023-05-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain A 68–146（79 aa） Chain C 68–146（79 aa）	Not recorded	K6G [(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] hexadecanoate × 3 ZN ZINC ION × 1 NA SODIUM ION × 2 PEG DI(HYDROXYETHYL)ETHER × 2 EDO 1,2-ETHANEDIOL × 2 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；281 K；0.1 M Bis-tris chloride pH 5.5, 25% PEG 3350, 200 mM sodium acetate	Resolution 2.09 Å R-free 0.265
8SRY Crystal structure of BAK-BAX heterodimer with C12E8 Deposited 2023-05-08	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain A 68–146（79 aa） Chain C 68–146（79 aa）	Not recorded	PG0 2-(2-METHOXYETHOXY)ETHANOL × 1 PEG DI(HYDROXYETHYL)ETHER × 2 N8E 3,6,9,12,15-PENTAOXATRICOSAN-1-OL × 1 P33 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL × 1 PG4 TETRAETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；281 K；30% PEG MME 2000, 0.1 M potassium thiocyanate, 0.01% C12E8	Resolution 2.40 Å R-free 0.248
8UKY Crystal structure of BAK in complex with inhibiting antibody 14G6 Deposited 2023-10-15	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain C 23–186（164 aa）	Not recorded	SO4 SULFATE ION × 1 CCN ACETONITRILE × 3 PEG DI(HYDROXYETHYL)ETHER × 3 144 TRIS-HYDROXYMETHYL-METHYL-AMMONIUM × 1 PGE TRIETHYLENE GLYCOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.09 M Bis-Tris chloride, pH 5.5, 22.5% PEG3350, 4% acetonitrile	Resolution 2.40 Å R-free 0.252
8UKY Crystal structure of BAK in complex with inhibiting antibody 14G6 Deposited 2023-10-15	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric	Chain D 23–186（164 aa）	Not recorded	SO4 SULFATE ION × 2 PEG DI(HYDROXYETHYL)ETHER × 5 144 TRIS-HYDROXYMETHYL-METHYL-AMMONIUM × 1 PGE TRIETHYLENE GLYCOL × 1 EDO 1,2-ETHANEDIOL × 2 1PE PENTAETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.09 M Bis-Tris chloride, pH 5.5, 22.5% PEG3350, 4% acetonitrile	Resolution 2.40 Å R-free 0.252
8Y1Y Crystal structure of the Mcl-1 in complex with a long BH3 peptide of BAK Deposited 2024-01-25	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 72–92（21 aa）	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 mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 72–87（16 aa）	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
9CPE Structural basis of BAK sequestration by MCL-1 and consequences for apoptosis initiation Deposited 2024-07-18	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 20–186（167 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；15-25% PEG 3350, 0.1 M sodium acetate, 0.1M HEPES pH 7.5	Resolution 1.49 Å R-free 0.212
9CPF Structural basis of BAK sequestration by MCL-1 and consequences for apoptosis initiation Deposited 2024-07-18	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 68–89（22 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；15-25% PEG 4000, 0.2 M lithium sulfate, 0.1 M TRIS pH 8.5	Resolution 1.70 Å R-free 0.224
9CPF Structural basis of BAK sequestration by MCL-1 and consequences for apoptosis initiation Deposited 2024-07-18	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Heteromer；Protein × 2 PDB declaration: dimeric	Chain F 68–89（22 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；15-25% PEG 4000, 0.2 M lithium sulfate, 0.1 M TRIS pH 8.5	Resolution 1.70 Å R-free 0.224
9CPF Structural basis of BAK sequestration by MCL-1 and consequences for apoptosis initiation Deposited 2024-07-18	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 3 Other combination Heteromer；Protein × 2 PDB declaration: dimeric	Chain G 68–89（22 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；15-25% PEG 4000, 0.2 M lithium sulfate, 0.1 M TRIS pH 8.5	Resolution 1.70 Å R-free 0.224
9CPF Structural basis of BAK sequestration by MCL-1 and consequences for apoptosis initiation Deposited 2024-07-18	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 4 Other combination Heteromer；Protein × 2 PDB declaration: dimeric	Chain H 68–89（22 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；15-25% PEG 4000, 0.2 M lithium sulfate, 0.1 M TRIS pH 8.5	Resolution 1.70 Å R-free 0.224
9CPH Structural basis of BAK sequestration by MCL-1 and consequences for apoptosis initiation Deposited 2024-07-18	Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Heteromer；Protein × 4 PDB declaration: tetrameric	Chain B 69–89（21 aa）	Not recorded	No recorded non-water small molecule	ELECTRON MICROSCOPY cryo-EM buffer pH 7 cryo-EM vitrification conditions Cryogen ETHANE	Resolution 3.34 Å
9CPN Structural basis of BAK sequestration by MCL-1 and consequences for apoptosis initiation Deposited 2024-07-18	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Heteromer；Protein × 2 PDB declaration: dimeric	Chain E 68–89（22 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；15-25% PEG 4000, 0.2 M lithium sulfate, 0.1 M TRIS pH 8.5	Resolution 1.89 Å R-free 0.243
9CPN Structural basis of BAK sequestration by MCL-1 and consequences for apoptosis initiation Deposited 2024-07-18	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Heteromer；Protein × 2 PDB declaration: dimeric	Chain F 68–89（22 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；15-25% PEG 4000, 0.2 M lithium sulfate, 0.1 M TRIS pH 8.5	Resolution 1.89 Å R-free 0.243
9CPN Structural basis of BAK sequestration by MCL-1 and consequences for apoptosis initiation Deposited 2024-07-18	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 3 Other combination Heteromer；Protein × 2 PDB declaration: dimeric	Chain G 68–89（22 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；15-25% PEG 4000, 0.2 M lithium sulfate, 0.1 M TRIS pH 8.5	Resolution 1.89 Å R-free 0.243
9CPN Structural basis of BAK sequestration by MCL-1 and consequences for apoptosis initiation Deposited 2024-07-18	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 4 Other combination Heteromer；Protein × 2 PDB declaration: dimeric	Chain H 68–89（22 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；15-25% PEG 4000, 0.2 M lithium sulfate, 0.1 M TRIS pH 8.5	Resolution 1.89 Å R-free 0.243

53 other PDB entries and 100 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	BAK_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–101； UniProt 86–186 Author chain C； PDBConstruct 1–101； UniProt 86–186 Author chain E； PDBConstruct 1–101； UniProt 86–186 Author chain G； PDBConstruct 1–101； UniProt 86–186

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

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

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

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	9clb
Deposition date deposition_date	2024-07-10
Structure title title	Crystal structure of Bak bound to the inhibitory aBAK
Keywords keywords	BAK, inhibitor, BH3-mimetic, computational design, APOPTOSIS; APOPTOSIS
Experimental Method method	X-RAY DIFFRACTION

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

Radius of gyration Rg (Guinier) rg_guinier	31.55 Å
Radius of gyration Rg (electron density) rg_electron	30.39 Å
Forward intensity I(0) i0	130215000.00
Molecular weight molecular_weight	90293.0 kDa
Excluded volume excluded_volume	113210 Å³
Envelope volume envelope_volume	150970 Å³
Hydration-shell volume shell_volume	40706 Å³
Envelope diameter envelope_diameter	96.6 Å
Shell Rg shell_rg	37.97 Å
Envelope Rg envelope_rg	30.44 Å
Shape Rg shape_rg	30.33 Å
Total Rg total_rg	31.27 Å
Total atoms total_atoms	6379
Residues n_residues	778
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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

Maximum dimension Dmax dmax	96.3 Å
Rg (real space) rg_real	31.35 Å
Rg uncertainty (real space) rg_real_error	0.45 Å
I(0) (real space) i0_real	1.3020e+08
I(0) uncertainty (real space) i0_real_error	1.8160e+06
Rg (reciprocal space) rg_reciprocal	31.44 Å
I(0) (reciprocal space) i0_reciprocal	130200000.0000
Solution quality estimate total_estimate	0.9096
Solution quality rating solution_quality	EXCELLENT a EXCELLENT solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	42.4 Å
Skewness Skewness skewness	0.095
Kurtosis Kurtosis kurtosis	-0.576
Angular range angular_range	— – 0.2500 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	21980000.0000
Real-space data points n_real_points	51
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.957; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.991; Smooth: 0.960

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (2)

Entity 1 Entity 1 polymer

Description description	Bcl-2 homologous antagonist/killer
Molecular weight formula_weight	11515.1 kDa
Mutation mutation	C166S
Source method src_method	man
Copy count entity_count	4

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,C,E,G
Atom count atom_count	6403

NRRYDSEFQTMLQHLQPTAENAYEYFTKIATSLFESGINWGRVVALLGFGYRLALHVYQHGLTGFLGQVTRFVVDFMLHHSIARWIAQRGGWVAALNLGNG

来源 Source

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

Entity 2 Entity 2 polymer

Description description	aBAK
Molecular weight formula_weight	13865.7 kDa
Source method src_method	man
Copy count entity_count	4

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	B,D,F,H

GGADPKKVLDQAKDQMENVVRTLKQELEELAKEARKLDLTQSEKIELKLRYIVAHLAAIGDIEEAIREAKEEADKLKRAGLVNSQQFDEFKRRLEELHKEADRKRADYAEEFRNKLEYG

来源 Source

来源生物 organism	synthetic construct
NCBI Class编号 ncbi_taxonomy_id	32630
宿主生物 host_organism	Escherichia coli

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8. Citations (1)

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Unit-cell length a length_a	48.497 Å
Unit-cell length b length_b	74.493 Å
Unit-cell length c length_c	76.315 Å
Unit-cell angle α angle_alpha	113.13 °
Unit-cell angle β angle_beta	90.15 °
Unit-cell angle γ angle_gamma	105.51 °
Molecules per unit cell Z z_pdb	4

Space group space_group	P 1
Space-group number int_tables_number	1
Crystal system crystal_system	—

Resolution resolution	2.860 Å
Low-resolution limit resolution_low	40.560 Å
R factor r_factor	0.2236
R_work r_work	0.2210
R_free r_free	0.2699

fit	/app/data/saxs_computation/cl/9clb/9clb.fit
pddf	/app/data/pr_computation/cl/9clb/9clb.pr.out
profile	/app/data/saxs_computation/cl/9clb/9clb.dat

Crystal structure of Bak bound to the inhibitory aBAK

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

Bcl-2 homologous antagonist/killer

State in the Current Structure

Other States of the Same Protein in the Database

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

2. Structure Basics 2. Structure Basics

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

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

5. Crystallography and Experiment 5. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction

6. Entities and Polymers Entities & Polymers (2)

Entity 1 Entity 1 polymer

Polymer Polymer

来源 Source

Entity 2 Entity 2 polymer

Polymer Polymer

来源 Source

8. Citations (1)

9. Files and Curves (10)

Files (7)

Curves (3)