Structure of PDB 1rhq Chain B Binding Site BS01

Receptor Information
>1rhq 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 ID0ZZ
InChIInChI=1S/C26H33BrN2O6S/c1-16(2)25(29-23(31)12-18-11-19(27)9-10-22(18)35-3)26(34)28-20(13-24(32)33)21(30)15-36-14-17-7-5-4-6-8-17/h4-11,16,20-21,25,30H,12-15H2,1-3H3,(H,28,34)(H,29,31)(H,32,33)/t20-,21+,25-/m0/s1
InChIKeyIQHLJYZLDAEITK-BKSPAHHJSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc(Br)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)[C@H](O)CSCc2ccccc2
OpenEye OEToolkits 1.7.0CC(C)C(C(=O)NC(CC(=O)O)C(CSCc1ccccc1)O)NC(=O)Cc2cc(ccc2OC)Br
OpenEye OEToolkits 1.7.0CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)[C@@H](CSCc1ccccc1)O)NC(=O)Cc2cc(ccc2OC)Br
CACTVS 3.370COc1ccc(Br)cc1CC(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)[CH](O)CSCc2ccccc2
ACDLabs 12.01Brc1cc(c(OC)cc1)CC(=O)NC(C(=O)NC(CC(=O)O)C(O)CSCc2ccccc2)C(C)C
FormulaC26 H33 Br N2 O6 S
Name5-S-benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-valyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid
ChEMBL
DrugBank
ZINCZINC000068711357
PDB chain1rhq Chain A Residue 551 [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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PDB1rhq Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		Y338 S339 W340 R341 S381A F381B
Binding residue
(residue number reindexed from 1)		Y19 S20 W21 R22 S64 F65
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.75,IC50=17.7nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1rhq, PDBe:1rhq, PDBj:1rhq
PDBsum1rhq
PubMed15115390
UniProtP42574|CASP3_HUMAN Caspase-3 (Gene Name=CASP3)

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