Structure of PDB 2iot Chain A Binding Site BS01

Receptor Information
>2iot Chain A (length=240) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVGGTEAQRNSWPSQISLQYRSGSSWAHTCGGTLIRQNWVMTAAHCVDRE
LTFRVVVGEHNLNQNDGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLA
QSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYL
PTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQY
AVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN
Ligand information
Ligand IDCL5
InChIInChI=1S/C5H9NO3/c7-3-1-2-6-4-5(8)9/h3,6H,1-2,4H2,(H,8,9)
InChIKeyKCNYJRBIWGISEE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CNCC(=O)O)C=O
CACTVS 3.341OC(=O)CNCCC=O
ACDLabs 10.04O=CCCNCC(=O)O
FormulaC5 H9 N O3
NameN-(3-OXOPROPYL)GLYCINE;
FRAGMENT OF CLAVULANIC ACID
ChEMBL
DrugBank
ZINCZINC000016052187
PDB chain2iot Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2iot Elastase Inhibition by Clavulanic Acid, and Inhibitor of Bacterial b-lactamases: Mechanistic and Structural Studies
Resolution1.6 Å
Binding residue
(original residue number in PDB)		T41 C42 H57 S195 S214
Binding residue
(residue number reindexed from 1)		T29 C30 H45 S188 S207
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H45 D93 Q185 G186 D187 S188 G189
Enzyme Commision number 3.4.21.36: pancreatic elastase.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005515 protein binding
GO:0008236 serine-type peptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2iot, PDBe:2iot, PDBj:2iot
PDBsum2iot
PubMed
UniProtP00772|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

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