Structure of PDB 2est Chain E Binding Site BS01

Receptor Information
>2est 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 ID2Z5
InChIInChI=1S/C18H22F6N4O3/c1-10(14(29)27-12-7-5-11(6-8-12)17(19,20)21)26-15(30)13(4-2-3-9-25)28-16(31)18(22,23)24/h5-8,10,13H,2-4,9,25H2,1H3,(H,26,30)(H,27,29)(H,28,31)/p+1/t10-,13-/m0/s1
InChIKeyHGUBHDYUXLPGND-GWCFXTLKSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)CCCC[NH3+])C
CACTVS 3.352C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(cc1)C(F)(F)F
CACTVS 3.352C[CH](NC(=O)[CH](CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(cc1)C(F)(F)F
FormulaC18 H23 F6 N4 O3
Name6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
ChEMBL
DrugBank
ZINC
PDB chain2est Chain E Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2est Crystallographic study of the binding of a trifluoroacetyl dipeptide anilide inhibitor with elastase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V99 C191 Q192 S195 T213 S214 F215 V216
Binding residue
(residue number reindexed from 1)		V88 C184 Q185 S188 T206 S207 F208 V209
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2est, PDBe:2est, PDBj:2est
PDBsum2est
PubMed6926029
UniProtP00772|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

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