Structure of PDB 3zlr Chain A Binding Site BS01

Receptor Information
>3zlr Chain A (length=146) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLGSMSQSNRELVVDFLSYKLSQKGYSWSQMAAVKQALREAGDEFELRY
RRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALC
VESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGN
Ligand information
Ligand IDX0B
InChIInChI=1S/C31H29N5O3S2/c32-18-19-10-14-22(15-11-19)39-16-4-9-27-28(30(37)38)34-29(40-27)21-13-12-20-5-3-7-24(23(20)17-21)35-36-31-33-25-6-1-2-8-26(25)41-31/h1-2,6,8,10-15,17H,3-5,7,9,16,18,32H2,(H,33,36)(H,37,38)/b35-24+
InChIKeyJKMWZKPAXZBYEH-JWHWKPFMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)nc(s2)N/N=C/3\CCCc4c3cc(cc4)c5nc(c(s5)CCCOc6ccc(cc6)CN)C(=O)O
CACTVS 3.385NCc1ccc(OCCCc2sc(nc2C(O)=O)c3ccc4CCC\C(=N/Nc5sc6ccccc6n5)c4c3)cc1
ACDLabs 12.01O=C(O)c1nc(sc1CCCOc2ccc(cc2)CN)c3ccc6c(c3)/C(=N/Nc4nc5ccccc5s4)CCC6
OpenEye OEToolkits 1.9.2c1ccc2c(c1)nc(s2)NN=C3CCCc4c3cc(cc4)c5nc(c(s5)CCCOc6ccc(cc6)CN)C(=O)O
CACTVS 3.385NCc1ccc(OCCCc2sc(nc2C(O)=O)c3ccc4CCCC(=NNc5sc6ccccc6n5)c4c3)cc1
FormulaC31 H29 N5 O3 S2
Name5-[3-[4-(aminomethyl)phenoxy]propyl]-2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-thiazole-4-carboxylic acid
ChEMBLCHEMBL3342187
DrugBank
ZINCZINC000098209595
PDB chain3zlr 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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PDB3zlr Structure-Guided Design of a Selective Bcl-Xl Inhibitor
Resolution2.026 Å
Binding residue
(original residue number in PDB)		F97 Y101 R102 F105 S106 L108 L130 R132 G138 R139 S145 F146
Binding residue
(residue number reindexed from 1)		F46 Y50 R51 F54 S55 L57 L79 R81 G87 R88 S94 F95
Annotation score1
Binding affinityMOAD: Kd=0.55nM
PDBbind-CN: -logKd/Ki=9.26,Kd=0.55nM
BindingDB: IC50=3.0nM,EC50=48nM,Ki=1.1nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:3zlr, PDBe:3zlr, PDBj:3zlr
PDBsum3zlr
PubMed23603658
UniProtQ07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

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