Structure of PDB 3zk6 Chain A Binding Site BS02

Receptor Information
>3zk6 Chain A (length=144) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQSNRELVVDFLSYKLSQKGYSWSQFSIPMAAVKQALREAGDEFELRYRR
AFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVE
SVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGN
Ligand information
Ligand IDH1I
InChIInChI=1S/C31H30N4O4S2/c1-22(33-34-31-32-26-16-8-9-17-29(26)40-31)27-19-20-28(39-27)24-14-10-15-25(21-24)41(37,38)35-30(36)18-7-3-6-13-23-11-4-2-5-12-23/h2,4-5,8-12,14-17,19-21H,3,6-7,13,18H2,1H3,(H,32,34)(H,35,36)/b33-22+
InChIKeyZGVBPNIFKPDHBC-STKMKYKTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=NNc1nc2ccccc2s1)c3ccc(o3)c4cccc(c4)S(=O)(=O)NC(=O)CCCCCc5ccccc5
OpenEye OEToolkits 1.9.2C/C(=N\Nc1nc2ccccc2s1)/c3ccc(o3)c4cccc(c4)S(=O)(=O)NC(=O)CCCCCc5ccccc5
CACTVS 3.385CC(=NNc1sc2ccccc2n1)c3oc(cc3)c4cccc(c4)[S](=O)(=O)NC(=O)CCCCCc5ccccc5
CACTVS 3.385C\C(=N/Nc1sc2ccccc2n1)c3oc(cc3)c4cccc(c4)[S](=O)(=O)NC(=O)CCCCCc5ccccc5
ACDLabs 12.01O=C(NS(=O)(=O)c1cccc(c1)c2oc(cc2)/C(=N/Nc3nc4ccccc4s3)C)CCCCCc5ccccc5
FormulaC31 H30 N4 O4 S2
NameN-(3-(5-(1-(2-(benzo[d]thiazol-2-yl)hydrazono)ethyl)furan-2-yl)phenylsulfonyl)-6-phenylhexanamide
ChEMBLCHEMBL3400496
DrugBank
ZINCZINC000098208978
PDB chain3zk6 Chain B Residue 1198 [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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PDB3zk6 Structure-Guided Design of a Selective Bcl-Xl Inhibitor
Resolution2.48 Å
Binding residue
(original residue number in PDB)		Y101 A104 Y195
Binding residue
(residue number reindexed from 1)		Y48 A51 Y142
Annotation score1
Binding affinityMOAD: Kd=0.46uM
PDBbind-CN: -logKd/Ki=6.34,Kd=0.46uM
BindingDB: IC50=500nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:3zk6, PDBe:3zk6, PDBj:3zk6
PDBsum3zk6
PubMed23603658
UniProtQ07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

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