Structure of PDB 3zlo Chain A Binding Site BS01

Receptor Information
>3zlo Chain A (length=141) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQSNRELVVDFLSYKLSQKGYSWSQTESEAVKQALREAGDEFELRYRRAF
SDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESV
DKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYG
Ligand information
Ligand IDX8U
InChIInChI=1S/C31H28N4O2S2/c36-30(37)28-27(16-6-4-11-20-9-2-1-3-10-20)38-29(33-28)22-18-17-21-12-8-14-24(23(21)19-22)34-35-31-32-25-13-5-7-15-26(25)39-31/h1-3,5,7,9-10,13,15,17-19H,4,6,8,11-12,14,16H2,(H,32,35)(H,36,37)/b34-24+
InChIKeyKJRCRYVHSPWAIC-JGRMKTMXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1nc(sc1CCCCc2ccccc2)c3ccc4CCC\C(=N/Nc5sc6ccccc6n5)c4c3
OpenEye OEToolkits 1.9.2c1ccc(cc1)CCCCc2c(nc(s2)c3ccc4c(c3)C(=NNc5nc6ccccc6s5)CCC4)C(=O)O
CACTVS 3.385OC(=O)c1nc(sc1CCCCc2ccccc2)c3ccc4CCCC(=NNc5sc6ccccc6n5)c4c3
ACDLabs 12.01O=C(O)c1nc(sc1CCCCc2ccccc2)c3ccc6c(c3)/C(=N/Nc4nc5ccccc5s4)CCC6
OpenEye OEToolkits 1.9.2c1ccc(cc1)CCCCc2c(nc(s2)c3ccc4c(c3)/C(=N/Nc5nc6ccccc6s5)/CCC4)C(=O)O
FormulaC31 H28 N4 O2 S2
Name2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid
ChEMBLCHEMBL3400497
DrugBank
ZINCZINC000098209605
PDB chain3zlo 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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PDB3zlo Structure-Guided Design of a Selective Bcl-Xl Inhibitor
Resolution2.601 Å
Binding residue
(original residue number in PDB)		A93 F97 Y101 F105 S106 L108 T109 L130 N136 G138 R139 A142 S145 F146 Y195 G196
Binding residue
(residue number reindexed from 1)		A38 F42 Y46 F50 S51 L53 T54 L75 N81 G83 R84 A87 S90 F91 Y140 G141
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.82,IC50=1.5nM
BindingDB: IC50=1.5nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:3zlo, PDBe:3zlo, PDBj:3zlo
PDBsum3zlo
PubMed23603658
UniProtQ07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

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