Structure of PDB 4man Chain A Binding Site BS01

Receptor Information
>4man Chain A (length=136) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYDNREIVMKYIHYKLSQRGYEEVVHLTLRQAGDDFSRRYRRDFAEMSSQ
LHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREMSP
LVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGP
Ligand information
Ligand ID1Y1
InChIInChI=1S/C48H52ClN7O8S/c1-53(2)24-27-63-46-5-3-4-40(34-6-8-36(49)9-7-34)42(46)32-54-20-22-55(23-21-54)37-10-13-41(47(29-37)64-38-11-14-43-35(28-38)16-19-50-43)48(57)52-65(60,61)39-12-15-44(45(30-39)56(58)59)51-31-33-17-25-62-26-18-33/h3-16,19,28-30,33,50-51H,17-18,20-27,31-32H2,1-2H3,(H,52,57)
InChIKeyOEPSXIVYHBPSCA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)CCOc1cccc(c1CN2CCN(CC2)c3ccc(c(c3)Oc4ccc5c(c4)cc[nH]5)C(=O)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])NCC7CCOCC7)c8ccc(cc8)Cl
CACTVS 3.385CN(C)CCOc1cccc(c1CN2CCN(CC2)c3ccc(C(=O)N[S](=O)(=O)c4ccc(NCC5CCOCC5)c(c4)[N+]([O-])=O)c(Oc6ccc7[nH]ccc7c6)c3)c8ccc(Cl)cc8
ACDLabs 12.01Clc1ccc(cc1)c2cccc(OCCN(C)C)c2CN8CCN(c5ccc(c(Oc4cc3ccnc3cc4)c5)C(=O)NS(=O)(=O)c7ccc(NCC6CCOCC6)c([N+]([O-])=O)c7)CC8
FormulaC48 H52 Cl N7 O8 S
Name4-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2-yl}methyl)piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)benzamide
ChEMBLCHEMBL3794549
DrugBank
ZINCZINC000150339993
PDB chain4man 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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PDB4man ABT-199, a potent and selective BCL-2 inhibitor, achieves antitumor activity while sparing platelets.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		A97 D100 F101 Y105 F109 M112 L134 W141 G142 A146 Y199
Binding residue
(residue number reindexed from 1)		A32 D35 F36 Y40 F44 M47 L69 W76 G77 A81 Y134
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=11.00,Ki<0.01nM
BindingDB: Ki=<0.100000nM
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:4man, PDBe:4man, PDBj:4man
PDBsum4man
PubMed23291630
UniProtP10415|BCL2_HUMAN Apoptosis regulator Bcl-2 (Gene Name=BCL2)

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