Structure of PDB 3zk6 Chain A Binding Site BS01

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 A 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)		F97 R102 F105 S106 L108 L130 G138 R139 A142 S145 F146
Binding residue
(residue number reindexed from 1)		F44 R49 F52 S53 L55 L77 G85 R86 A89 S92 F93
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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