Structure of PDB 1inc Chain A Binding Site BS02

Receptor Information
>1inc Chain A (length=240) Species: 9825 (Sus scrofa domesticus) [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 IDICL
InChIInChI=1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1
InChIKeyGBHYPZDGTWSQFR-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C=O
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)Nc1cccc(c1C=O)Cl)NC(=O)OC(C)(C)C
CACTVS 3.341CC(C)[CH](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C=O
ACDLabs 10.04O=Cc1c(cccc1Cl)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)Nc1cccc(c1C=O)Cl)NC(=O)OC(C)(C)C
FormulaC17 H23 Cl N2 O4
Name[1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER
ChEMBL
DrugBankDB07956
ZINCZINC000006762808
PDB chain1inc Chain A Residue 260 [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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PDB1inc Crystal structures of the complex of porcine pancreatic elastase with two valine-derived benzoxazinone inhibitors.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		T41 H57 L151 Q192 S195 V216
Binding residue
(residue number reindexed from 1)		T29 H45 L141 Q185 S188 V209
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.34,Ki=0.46nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1inc, PDBe:1inc, PDBj:1inc
PDBsum1inc
PubMed3430613
UniProtP00772|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

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