Structure of PDB 1hv7 Chain A Binding Site BS01

Receptor Information
>1hv7 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 ID616
InChIInChI=1S/C19H33N3O4S/c1-15(2)16(14-23)19-17(20-27(3,25)26)9-13-22(19)18(24)8-7-12-21-10-5-4-6-11-21/h7-8,14-17,19-20H,4-6,9-13H2,1-3H3/b8-7+/t16-,17+,19-/m0/s1
InChIKeyBSBJWRKWANAVRQ-POTLKAILSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C(C=O)C1C(CCN1C(=O)C=CCN2CCCCC2)NS(=O)(=O)C
CACTVS 3.341CC(C)[CH](C=O)[CH]1[CH](CCN1C(=O)C=CCN2CCCCC2)N[S](C)(=O)=O
CACTVS 3.341CC(C)[C@H](C=O)[C@H]1[C@@H](CCN1C(=O)\C=C\CN2CCCCC2)N[S](C)(=O)=O
ACDLabs 10.04O=S(=O)(NC2CCN(C(=O)/C=C/CN1CCCCC1)C2C(C=O)C(C)C)C
OpenEye OEToolkits 1.5.0CC(C)[C@H](C=O)[C@H]1[C@@H](CCN1C(=O)\C=C\CN2CCCCC2)NS(=O)(=O)C
FormulaC19 H33 N3 O4 S
NameN-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT-2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE
ChEMBL
DrugBankDB03890
ZINCZINC000037867735
PDB chain1hv7 Chain A Residue 256 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1hv7 The discovery of a potent, intracellular, orally bioavailable, long duration inhibitor of human neutrophil elastase--GW311616A a development candidate
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H60 C199 Q200 S203 S222 F223 V224
Binding residue
(residue number reindexed from 1)		H45 C184 Q185 S188 S207 F208 V209
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H60 D108 Q200 G201 D202 S203 G204
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:1hv7, PDBe:1hv7, PDBj:1hv7
PDBsum1hv7
PubMed11294386
UniProtP00772|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

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