Structure of PDB 1rhu Chain A Binding Site BS01

Receptor Information
>1rhu Chain A (length=140) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKY
EVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGP
VDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIE
Ligand information
Ligand ID3CY
InChIInChI=1S/C31H34N4O9S/c1-17(36)32-23(14-27(40)41)29(42)33-21-11-10-19-8-5-9-20-12-24(35(28(19)20)31(21)44)30(43)34-22(13-26(38)39)25(37)16-45-15-18-6-3-2-4-7-18/h2-9,21-24H,10-16H2,1H3,(H,32,36)(H,33,42)(H,34,43)(H,38,39)(H,40,41)/t21-,22-,23-,24-/m0/s1
InChIKeyPEECWFLPGAWBQR-ZJZGAYNASA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(C1=O)c23)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc4ccccc4
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@@H](C3)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc4ccccc4
OpenEye OEToolkits 1.5.0CC(=O)NC(CC(=O)O)C(=O)NC1CCc2cccc3c2N(C1=O)C(C3)C(=O)NC(CC(=O)O)C(=O)CSCc4ccccc4
ACDLabs 10.04O=C(O)CC(C(=O)CSCc1ccccc1)NC(=O)C4N3c2c(cccc2CCC(C3=O)NC(=O)C(NC(=O)C)CC(=O)O)C4
CACTVS 3.341CC(=O)N[CH](CC(O)=O)C(=O)N[CH]1CCc2cccc3C[CH](N(C1=O)c23)C(=O)N[CH](CC(O)=O)C(=O)CSCc4ccccc4
FormulaC31 H34 N4 O9 S
Name(3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO]-4-OXO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL}CARBONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID
ChEMBL
DrugBank
ZINCZINC000038377624
PDB chain1rhu 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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PDB1rhu Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis.
Resolution2.51 Å
Binding residue
(original residue number in PDB)		R179 H237 E239 C285 T288
Binding residue
(residue number reindexed from 1)		R31 H88 E90 C130 T133
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.52,IC50=3.00nM
BindingDB: IC50=3nM
Enzymatic activity
Catalytic site (original residue number in PDB) T177 S178 H237 G238 C285 R286
Catalytic site (residue number reindexed from 1) T29 S30 H88 G89 C130 R131
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:1rhu, PDBe:1rhu, PDBj:1rhu
PDBsum1rhu
PubMed15115390
UniProtP42574|CASP3_HUMAN Caspase-3 (Gene Name=CASP3)

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