Structure of PDB 6o0p Chain A Binding Site BS01

Receptor Information
>6o0p Chain A (length=141) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDNREIVMKYIHYKLSQRGYEWDAGDDSEVVHLTLRQAADDFSRRYRRDF
AEMSSQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESV
NREMSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYG
Ligand information
Ligand IDLBM
InChIInChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)
InChIKeyLQBVNQSMGBZMKD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(Cl)ccc(c1)C8=C(CN2CCN(CC2)c5cc(Oc4cc3c(ncc3)nc4)c(cc5)C(=O)NS(c7ccc(NCC6CCOCC6)c(c7)[N+]([O-])=O)(=O)=O)CCC(C)(C8)C
OpenEye OEToolkits 2.0.7CC1(CCC(=C(C1)c2ccc(cc2)Cl)CN3CCN(CC3)c4ccc(c(c4)Oc5cc6cc[nH]c6nc5)C(=O)NS(=O)(=O)c7ccc(c(c7)[N+](=O)[O-])NCC8CCOCC8)C
CACTVS 3.385CC1(C)CCC(=C(C1)c2ccc(Cl)cc2)CN3CCN(CC3)c4ccc(C(=O)N[S](=O)(=O)c5ccc(NCC6CCOCC6)c(c5)[N+]([O-])=O)c(Oc7cnc8[nH]ccc8c7)c4
FormulaC45 H50 Cl N7 O7 S
Name4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-[(3-nitro-4-{[(oxan-4-yl )methyl]amino}phenyl)sulfonyl]-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide;
Venetoclax, 2-((1H-pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-(4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)pipe razin-1-yl)-N-((3-nitro-4-(((tetrahydro-2H-pyran-4-yl)methyl)amino)phenyl)sulfonyl)benzamide
ChEMBLCHEMBL3137309
DrugBankDB11581
ZINCZINC000150338755
PDB chain6o0p Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6o0p Structures of BCL-2 in complex with venetoclax reveal the molecular basis of resistance mutations.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A100 D103 F104 Y108 D111 M115 E136 W144 G145 V148 E152 F153 Y202
Binding residue
(residue number reindexed from 1)		A38 D41 F42 Y46 D49 M53 E74 W82 G83 V86 E90 F91 Y140
Annotation score1
Binding affinityMOAD: Ki=0.11nM
PDBbind-CN: -logKd/Ki=9.96,Ki=0.11nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process
GO:0043066 negative regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6o0p, PDBe:6o0p, PDBj:6o0p
PDBsum6o0p
PubMed31160589
UniProtP10415|BCL2_HUMAN Apoptosis regulator Bcl-2 (Gene Name=BCL2);
Q07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

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