Structure of PDB 3hgp Chain A Binding Site BS01

Receptor Information
>3hgp 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 IDFRW
InChIInChI=1S/C24H30F3N3O6/c1-12(2)17(19(31)24(25,26)27)28-21(33)16-6-5-11-30(16)22(34)18(13(3)4)29-20(32)14-7-9-15(10-8-14)23(35)36/h7-10,12-13,16-18H,5-6,11H2,1-4H3,(H,28,33)(H,29,32)(H,35,36)/t16-,17-,18-/m0/s1
InChIKeyFGNPKLCZJAUKFU-BZSNNMDCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)C(F)(F)F)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)c2ccc(cc2)C(=O)O
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)C(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)c2ccc(cc2)C(=O)O
CACTVS 3.341CC(C)[C@H](NC(=O)c1ccc(cc1)C(O)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
CACTVS 3.341CC(C)[CH](NC(=O)c1ccc(cc1)C(O)=O)C(=O)N2CCC[CH]2C(=O)N[CH](C(C)C)C(=O)C(F)(F)F
ACDLabs 10.04O=C(NC(C(=O)C(F)(F)F)C(C)C)C2N(C(=O)C(NC(=O)c1ccc(C(=O)O)cc1)C(C)C)CCC2
FormulaC24 H30 F3 N3 O6
Name4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-pentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoic acid
ChEMBL
DrugBank
ZINCZINC000039290217
PDB chain3hgp Chain A Residue 246 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hgp Combined High-Resolution Neutron and X-ray Analysis of Inhibited Elastase Confirms the Active-Site Oxyanion Hole but Rules against a Low-Barrier Hydrogen Bond
Resolution0.94 Å
Binding residue
(original residue number in PDB)		H57 V99 T175 C191 Q192 G193 D194 S195 S214 F215 V216 R217A
Binding residue
(residue number reindexed from 1)		H45 V88 T167 C184 Q185 G186 D187 S188 S207 F208 V209 R211
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:3hgp, PDBe:3hgp, PDBj:3hgp
PDBsum3hgp
PubMed19603802
UniProtP00772|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

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