Structure of PDB 1esb Chain A Binding Site BS01

Receptor Information
>1esb 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
LTFRVVVGEHNLNQNNGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLA
QSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYL
PTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQY
AVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN
Ligand information
Ligand IDBBL
InChIInChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKeyTYRGLVWXHJRKMT-QMMMGPOBSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(NC(=O)OCc1ccccc1)C
OpenEye OEToolkits 1.5.0CC(C(=O)O)NC(=O)OCc1ccccc1
CACTVS 3.341C[CH](NC(=O)OCc1ccccc1)C(O)=O
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)O)NC(=O)OCc1ccccc1
CACTVS 3.341C[C@H](NC(=O)OCc1ccccc1)C(O)=O
FormulaC11 H13 N O4
NameN-[(BENZYLOXY)CARBONYL]-L-ALANINE;
N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE
ChEMBLCHEMBL1231234
DrugBankDB04634
ZINCZINC000082067834
PDB chain1esb 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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PDB1esb Direct structural observation of an acyl-enzyme intermediate in the hydrolysis of an ester substrate by elastase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H60 Q200 G201 S203 S222 F223
Binding residue
(residue number reindexed from 1)		H45 Q185 G186 S188 S207 F208
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:1esb, PDBe:1esb, PDBj:1esb
PDBsum1esb
PubMed8049229
UniProtP00772|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

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