Structure of PDB 1nme Chain A Binding Site BS01

Receptor Information
>1nme Chain A (length=146) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETF
RNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIF
GTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIET
Ligand information
Ligand ID158
InChIInChI=1S/C7H11NO4S/c1-4(9)5(2-7(11)12)8-6(10)3-13/h5,13H,2-3H2,1H3,(H,8,10)(H,11,12)/t5-/m0/s1
InChIKeyBSLDCFOJAJXQLY-YFKPBYRVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)[C@H](CC(O)=O)NC(=O)CS
OpenEye OEToolkits 1.5.0CC(=O)[C@H](CC(=O)O)NC(=O)CS
CACTVS 3.341CC(=O)[CH](CC(O)=O)NC(=O)CS
ACDLabs 10.04O=C(C(NC(=O)CS)CC(=O)O)C
OpenEye OEToolkits 1.5.0CC(=O)C(CC(=O)O)NC(=O)CS
FormulaC7 H11 N O4 S
Name3-(2-MERCAPTO-ACETYLAMINO)-4-OXO-PENTANOIC ACID
ChEMBL
DrugBank
ZINCZINC000006363626
PDB chain1nme Chain A Residue 9001 [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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PDB1nme In situ assembly of enzyme inhibitors using extended tethering.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R64 S120 H121 C163
Binding residue
(residue number reindexed from 1)		R36 S92 H93 C135
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T62 S63 H121 G122 C163 R164
Catalytic site (residue number reindexed from 1) T34 S35 H93 G94 C135 R136
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:1nme, PDBe:1nme, PDBj:1nme
PDBsum1nme
PubMed12563278
UniProtP42574|CASP3_HUMAN Caspase-3 (Gene Name=CASP3)

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