Structure of PDB 8est Chain E Binding Site BS02

Receptor Information
>8est Chain E (length=240) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVGGTEAQRNSWPSQISLQYRSGSSWAHTCGGTLIRQNWVMTAAHCVDRE
LTFRVVVGEHNLNQNNGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLA
QSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYL
PTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQY
AVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN
Ligand information
Ligand IDGIS
InChIInChI=1S/C12H14ClN3O4/c1-2-20-11(19)9(13)7-4-3-6(16-12(14)15)5-8(7)10(17)18/h3-5,9H,2H2,1H3,(H,17,18)(H4,14,15,16)/t9-/m0/s1
InChIKeyHIYFNBISGUASFH-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOC(=O)C(c1ccc(cc1C(=O)O)NC(=N)N)Cl
OpenEye OEToolkits 1.5.0CCOC(=O)[C@H](c1ccc(cc1C(=O)O)NC(=N)N)Cl
CACTVS 3.341CCOC(=O)[CH](Cl)c1ccc(NC(N)=N)cc1C(O)=O
CACTVS 3.341CCOC(=O)[C@@H](Cl)c1ccc(NC(N)=N)cc1C(O)=O
ACDLabs 10.04O=C(OCC)C(Cl)c1c(cc(NC(=[N@H])N)cc1)C(=O)O
FormulaC12 H14 Cl N3 O4
NameETHYL-(2-CARBOXY-4-GUANIDINIUM-PHENYL)-CHLOROACETATE
ChEMBL
DrugBank
ZINCZINC000002047020
PDB chain8est Chain E Residue 269 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8est Reaction of porcine pancreatic elastase with 7-substituted 3-alkoxy-4-chloroisocoumarins: design of potent inhibitors using the crystal structure of the complex formed with 4-chloro-3-ethoxy-7-guanidinoisocoumarin.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		T41 C42 H57 C191 S195 S214
Binding residue
(residue number reindexed from 1)		T29 C30 H45 C184 S188 S207
Annotation score1
Enzymatic activity
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:8est, PDBe:8est, PDBj:8est
PDBsum8est
PubMed2337582
UniProtP00772|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

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