Structure of PDB 3spf Chain A Binding Site BS01

Receptor Information
>3spf Chain A (length=142) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FMSQSNRELVVDFLSYKLSQKGYSWSESEAVKQALREAGDEFELRYRRAF
SDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESV
DKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGN
Ligand information
Ligand IDB50
InChIInChI=1S/C29H37ClN4O3/c1-32-16-18-33(19-17-32)14-5-13-31-29(37)28-27(23-6-3-2-4-7-23)26(22-8-10-24(30)11-9-22)20-34(28)15-12-25(36)21-35/h2-4,6-11,20,25,35-36H,5,12-19,21H2,1H3,(H,31,37)/t25-/m0/s1
InChIKeyDXJMWRCEEVNUJU-VWLOTQADSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CN1CCN(CC1)CCCNC(=O)c2c(c(cn2CC[C@@H](CO)O)c3ccc(cc3)Cl)c4ccccc4
OpenEye OEToolkits 1.7.2CN1CCN(CC1)CCCNC(=O)c2c(c(cn2CCC(CO)O)c3ccc(cc3)Cl)c4ccccc4
CACTVS 3.370CN1CCN(CCCNC(=O)c2n(CC[CH](O)CO)cc(c3ccc(Cl)cc3)c2c4ccccc4)CC1
CACTVS 3.370CN1CCN(CCCNC(=O)c2n(CC[C@H](O)CO)cc(c3ccc(Cl)cc3)c2c4ccccc4)CC1
ACDLabs 12.01Clc1ccc(cc1)c3c(c2ccccc2)c(n(c3)CCC(O)CO)C(=O)NCCCN4CCN(CC4)C
FormulaC29 H37 Cl N4 O3
Name4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrrole-2-carboxamide
ChEMBLCHEMBL2063880
DrugBank
ZINCZINC000084669251
PDB chain3spf Chain A Residue 501 [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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PDB3spf Design of Bcl-2 and Bcl-xL Inhibitors with Subnanomolar Binding Affinities Based upon a New Scaffold.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F97 Y101 F105 L108 E129
Binding residue
(residue number reindexed from 1)		F42 Y46 F50 L53 E74
Annotation score1
Binding affinityMOAD: Ki=138uM
PDBbind-CN: -logKd/Ki=3.86,Ki=138uM
BindingDB: Ki=138000nM,IC50=453000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:3spf, PDBe:3spf, PDBj:3spf
PDBsum3spf
PubMed22448988
UniProtQ07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

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