Structure of PDB 1elg Chain A Binding Site BS02

Receptor Information
>1elg 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 IDBAA
InChIInChI=1S/C11H21N3O4/c1-6(8(12)15)13-9(16)7(2)14-10(17)18-11(3,4)5/h6-7H,1-5H3,(H2,12,15)(H,13,16)(H,14,17)/t6-,7-/m0/s1
InChIKeyOAXZAMSRJZWMEV-BQBZGAKWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](NC(=O)[CH](C)NC(=O)OC(C)(C)C)C(N)=O
ACDLabs 10.04O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)N)C)C
OpenEye OEToolkits 1.5.0CC(C(=O)N)NC(=O)C(C)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
CACTVS 3.341C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(N)=O
FormulaC11 H21 N3 O4
Name(TERT-BUTYLOXYCARBONYL)-ALANYL-ALANYL-AMINE
ChEMBL
DrugBankDB03757
ZINC
PDB chain1elg Chain A Residue 256 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1elg Nature of the inactivation of elastase by N-peptidyl-O-aroyl hydroxylamine as a function of pH.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		T44 H60 G201 S203
Binding residue
(residue number reindexed from 1)		T29 H45 G186 S188
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1elg, PDBe:1elg, PDBj:1elg
PDBsum1elg
PubMed7779821
UniProtP00772|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

[Back to BioLiP]