Structure of PDB 3zlr Chain B Binding Site BS01

Receptor Information
>3zlr Chain B (length=144) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNRELVVDFLSYKLSQKGYSWSQMAAVKQALREAGDEFELRYRRAFSDLT
SQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEM
QVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGNNAAAES
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 B Residue 1204 [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)		E96 F97 Y101 R102 F105 S106 L108 E129 L130 G138 R139 F146 Y195
Binding residue
(residue number reindexed from 1)		E37 F38 Y42 R43 F46 S47 L49 E70 L71 G79 R80 F87 Y136
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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