Structure of PDB 3gjr Chain C Binding Site BS01

Receptor Information
>3gjr Chain C (length=141) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKY
EVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGP
VDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIET
Ligand information
Ligand IDDZE
InChIInChI=1S/C11H19NO5/c1-7(13)8(6-9(14)16-5)12-10(15)17-11(2,3)4/h8H,6H2,1-5H3,(H,12,15)/t8-/m0/s1
InChIKeyQKEQESWFLCEUCV-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(C)=O
OpenEye OEToolkits 1.5.0CC(=O)[C@H](CC(=O)OC)NC(=O)OC(C)(C)C
CACTVS 3.341COC(=O)C[CH](NC(=O)OC(C)(C)C)C(C)=O
OpenEye OEToolkits 1.5.0CC(=O)C(CC(=O)OC)NC(=O)OC(C)(C)C
ACDLabs 10.04O=C(OC(C)(C)C)NC(C(=O)C)CC(=O)OC
FormulaC11 H19 N O5
Namemethyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate
ChEMBL
DrugBankDB07696
ZINCZINC000039275102
PDB chain3gjr Chain C Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gjr Caspase-3 binds diverse P4 residues in peptides as revealed by crystallography and structural modeling.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R64 H121 Q161 C163
Binding residue
(residue number reindexed from 1)		R31 H88 Q128 C130
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T62 S63 H121 G122 C163 R164
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3gjr, PDBe:3gjr, PDBj:3gjr
PDBsum3gjr
PubMed19283487
UniProtP42574|CASP3_HUMAN Caspase-3 (Gene Name=CASP3)

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