Structure of PDB 1nme Chain B Binding Site BS02

Receptor Information
>1nme Chain B (length=92) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIPVDADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHI
LTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH
Ligand information
Ligand ID159
InChIInChI=1S/C9H11NO5S2/c11-8-2-1-6(5-7(8)9(12)13)17(14,15)10-3-4-16/h1-2,5,10-11,16H,3-4H2,(H,12,13)
InChIKeyUCQUNSCHVXCSCJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1S(=O)(=O)NCCS)C(=O)O)O
ACDLabs 10.04O=C(O)c1cc(ccc1O)S(=O)(=O)NCCS
CACTVS 3.341OC(=O)c1cc(ccc1O)[S](=O)(=O)NCCS
FormulaC9 H11 N O5 S2
Name2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID
ChEMBL
DrugBankDB06862
ZINCZINC000002047615
PDB chain1nme Chain B Residue 9002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nme In situ assembly of enzyme inhibitors using extended tethering.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R207 N208 W214 S249 F250
Binding residue
(residue number reindexed from 1)		R22 N23 W29 S64 F65
Annotation score1
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:1nme, PDBe:1nme, PDBj:1nme
PDBsum1nme
PubMed12563278
UniProtP42574|CASP3_HUMAN Caspase-3 (Gene Name=CASP3)

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