Structure of PDB 1ele Chain E Binding Site BS01

Receptor Information
>1ele Chain E (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 ID0QN
InChIInChI=1S/C17H19F6N3O3/c1-8(2)12(26-15(29)17(21,22)23)14(28)24-9(3)13(27)25-11-6-4-10(5-7-11)16(18,19)20/h4-9,12H,1-3H3,(H,24,28)(H,25,27)(H,26,29)/t9-,12-/m0/s1
InChIKeyXAJBYSREBDCYAJ-CABZTGNLSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)C(C)C)C
CACTVS 3.341CC(C)[CH](NC(=O)C(F)(F)F)C(=O)N[CH](C)C(=O)Nc1ccc(cc1)C(F)(F)F
CACTVS 3.341CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](C)C(=O)Nc1ccc(cc1)C(F)(F)F
FormulaC17 H19 F6 N3 O3
NameN-(trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
ChEMBL
DrugBank
ZINC
PDB chain1ele Chain E 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]
PDB1ele Structural analysis of the active site of porcine pancreatic elastase based on the X-ray crystal structures of complexes with trifluoroacetyl-dipeptide-anilide inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H60 C199 Q200 S203 S222 F223 V224 R226
Binding residue
(residue number reindexed from 1)		H45 C184 Q185 S188 S207 F208 V209 R211
Annotation score1
Binding affinityMOAD: Ki=0.14uM
PDBbind-CN: -logKd/Ki=6.85,Ki=0.14uM
Enzymatic activity
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:1ele, PDBe:1ele, PDBj:1ele
PDBsum1ele
PubMed7880814
UniProtP00772|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

[Back to BioLiP]