Structure of PDB 6qgg Chain A Binding Site BS01

Receptor Information
>6qgg Chain A (length=140) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQDNREIVMKYISYKLSQRGYEWDTESEVVHQTLRQAGDDFSLRYRRDFA
EMSSQLHLTPGTAYASFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVN
REMSVLVDNIAAWMATYLNDHLHTWIQDNGGWDAFVELYG
Ligand information
Ligand IDJ1H
InChIInChI=1S/C44H47ClN6O7S2/c1-51(2,30-43(52)53)27-22-36(31-59-38-9-4-3-5-10-38)46-41-21-20-39(28-42(41)50(55)56)60(57,58)47-44(54)33-14-18-37(19-15-33)49-25-23-48(24-26-49)29-34-8-6-7-11-40(34)32-12-16-35(45)17-13-32/h3-21,28,36,46H,22-27,29-31H2,1-2H3,(H-,47,52,53,54)/p+1/t36-/m1/s1
InChIKeyRWBVZZCFXRVCAC-PSXMRANNSA-O
SMILES
SoftwareSMILES
CACTVS 3.385C[N+](C)(CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(Cl)cc6)CC(O)=O
CACTVS 3.385C[N+](C)(CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(Cl)cc6)CC(O)=O
OpenEye OEToolkits 2.0.6C[N+](C)(CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(cc6)Cl)CC(=O)O
OpenEye OEToolkits 2.0.6C[N+](C)(CCC(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(cc6)Cl)CC(=O)O
FormulaC44 H48 Cl N6 O7 S2
Name[(3~{R})-3-[[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]carbonylsulfamoyl]-2-nitro-phenyl]amino]-4-phenylsulfanyl-butyl]-(2-hydroxy-2-oxoethyl)-dimethyl-azanium
ChEMBLCHEMBL4453237
DrugBank
ZINC
PDB chain6qgg Chain A Residue 401 [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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PDB6qgg Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		A100 D103 F104 R107 Y108 D111 M115 L137 W144 G145 V148 Y202
Binding residue
(residue number reindexed from 1)		A37 D40 F41 R44 Y45 D48 M52 L74 W81 G82 V85 Y139
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.30,Ki=0.5uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6qgg, PDBe:6qgg, PDBj:6qgg
PDBsum6qgg
PubMed31459977
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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