Structure of PDB 4ehr Chain A Binding Site BS01

Receptor Information
>4ehr Chain A (length=139) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQSNRELVVDFLSYKLSQKGYSWSQSEAVKQALREAGDEFELRYRRAFSD
LTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDK
EMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYG
Ligand information
Ligand ID0Q5
InChIInChI=1S/C36H44N4O5SSi/c1-5-6-16-33-34(32(25-41)37-40(33)29-14-8-7-9-15-29)30-18-17-27(35(42)38-46(44,45)21-22-47(2,3)4)23-31(30)36(43)39-20-19-26-12-10-11-13-28(26)24-39/h7-15,17-18,23,41H,5-6,16,19-22,24-25H2,1-4H3,(H,38,42)
InChIKeyKDMMHDWLRNJPDK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(NC(=O)c5ccc(c1c(n(nc1CO)c2ccccc2)CCCC)c(C(=O)N4Cc3ccccc3CC4)c5)CC[Si](C)(C)C
OpenEye OEToolkits 1.7.6CCCCc1c(c(nn1c2ccccc2)CO)c3ccc(cc3C(=O)N4CCc5ccccc5C4)C(=O)NS(=O)(=O)CC[Si](C)(C)C
CACTVS 3.370CCCCc1n(nc(CO)c1c2ccc(cc2C(=O)N3CCc4ccccc4C3)C(=O)N[S](=O)(=O)CC[Si](C)(C)C)c5ccccc5
FormulaC36 H44 N4 O5 S Si
Name4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trimethylsilyl)ethyl]sulfonyl}benzamide
ChEMBLCHEMBL2030861
DrugBank
ZINCZINC000170161527
PDB chain4ehr Chain A Residue 301 [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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PDB4ehr Pyrazole and pyrimidine phenylacylsulfonamides as dual Bcl-2/Bcl-xL antagonists.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		F97 R100 Y101 A104 F105 L108 E129 L130 G138 R139
Binding residue
(residue number reindexed from 1)		F40 R43 Y44 A47 F48 L51 E72 L73 G81 R82
Annotation score1
Binding affinityMOAD: ic50=0.013uM
PDBbind-CN: -logKd/Ki=7.89,IC50=13nM
BindingDB: IC50=13nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:4ehr, PDBe:4ehr, PDBj:4ehr
PDBsum4ehr
PubMed22608393
UniProtQ07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

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