Structure of PDB 4lvt Chain A Binding Site BS01

Receptor Information
>4lvt Chain A (length=139) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDNREIVMKYIHYKLSQRGYEWDASEVVHLTLRQAGDDFSRRYRRDFAEM
SSQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNRE
MSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGP
Ligand information
Ligand ID1XJ
InChIInChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
InChIKeyJLYAXFNOILIKPP-KXQOOQHDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)N[S](=O)(=O)c4ccc(N[CH](CCN5CCOCC5)CSc6ccccc6)c(c4)[S](=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7
OpenEye OEToolkits 1.7.6CC1(CCC(=C(C1)CN2CCN(CC2)c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)N[C@H](CCN5CCOCC5)CSc6ccccc6)c7ccc(cc7)Cl)C
OpenEye OEToolkits 1.7.6CC1(CCC(=C(C1)CN2CCN(CC2)c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)NC(CCN5CCOCC5)CSc6ccccc6)c7ccc(cc7)Cl)C
CACTVS 3.385CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)N[S](=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc6ccccc6)c(c4)[S](=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7
ACDLabs 12.01Clc1ccc(cc1)C2=C(CC(C)(C)CC2)CN7CCN(c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)NC(CCN5CCOCC5)CSc6ccccc6)CC7
FormulaC47 H55 Cl F3 N5 O6 S3
Name4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide
ChEMBLCHEMBL443684
DrugBankDB12340
ZINCZINC000150338726
PDB chain4lvt 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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PDB4lvt ABT-199, a potent and selective BCL-2 inhibitor, achieves antitumor activity while sparing platelets.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		D100 F101 R104 Y105 D108 M112 L134 N140 W141 G142 R143 F195 L198 Y199
Binding residue
(residue number reindexed from 1)		D38 F39 R42 Y43 D46 M50 L72 N78 W79 G80 R81 F133 L136 Y137
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.36,Ki=44pM
BindingDB: Ki=<1.000000nM,IC50=<15nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:4lvt, PDBe:4lvt, PDBj:4lvt
PDBsum4lvt
PubMed23291630
UniProtP10415|BCL2_HUMAN Apoptosis regulator Bcl-2 (Gene Name=BCL2)

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