Structure of PDB 1rhr Chain B Binding Site BS01

Receptor Information
>1rhr Chain B (length=91) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHI
LTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFY
Ligand information
Ligand IDCNE
InChIInChI=1S/C31H36ClFN2O8S/c1-5-43-26-11-9-19(10-12-29(40)42-4)13-20(26)14-27(37)35-30(18(2)3)31(41)34-24(15-28(38)39)25(36)17-44-16-21-22(32)7-6-8-23(21)33/h6-13,18,24,30H,5,14-17H2,1-4H3,(H,34,41)(H,35,37)(H,38,39)/b12-10+/t24-,30-/m0/s1
InChIKeyBBHZJDWNUYJWFP-FSJABKHUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCOc1ccc(\C=C\C(=O)OC)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc2c(F)cccc2Cl
OpenEye OEToolkits 1.5.0CCOc1ccc(cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2c(cccc2Cl)F)\C=C\C(=O)OC
CACTVS 3.341CCOc1ccc(C=CC(=O)OC)cc1CC(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)C(=O)CSCc2c(F)cccc2Cl
ACDLabs 10.04Clc1cccc(F)c1CSCC(=O)C(NC(=O)C(NC(=O)Cc2cc(\C=C\C(=O)OC)ccc2OCC)C(C)C)CC(=O)O
OpenEye OEToolkits 1.5.0CCOc1ccc(cc1CC(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)CSCc2c(cccc2Cl)F)C=CC(=O)OC
FormulaC31 H36 Cl F N2 O8 S
Name(3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID
ChEMBLCHEMBL81038
DrugBank
ZINCZINC000026494159
PDB chain1rhr Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rhr Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		S339 W340 R341 W348 F381B S381C F381H
Binding residue
(residue number reindexed from 1)		S20 W21 R22 W29 F65 S66 F71
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.10,IC50=7.95nM
BindingDB: IC50=8nM
Enzymatic activity
Enzyme Commision number 3.4.22.56: caspase-3.
Gene Ontology
Molecular Function
GO:0004197 cysteine-type endopeptidase activity
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1rhr, PDBe:1rhr, PDBj:1rhr
PDBsum1rhr
PubMed15115390
UniProtP42574|CASP3_HUMAN Caspase-3 (Gene Name=CASP3)

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