Structure of PDB 1eld Chain E Binding Site BS01

Receptor Information
>1eld 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 ID0Z0
InChIInChI=1S/C21H19F6N3O3/c1-12(17(31)29-15-9-7-14(8-10-15)20(22,23)24)28-18(32)16(30-19(33)21(25,26)27)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,28,32)(H,29,31)(H,30,33)/t12-,16-/m0/s1
InChIKeyYVHDCJDFGBMJNF-LRDDRELGSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)Nc2ccc(cc2)C(F)(F)F
CACTVS 3.341C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)Nc2ccc(cc2)C(F)(F)F
ACDLabs 10.04O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)Cc2ccccc2)C
FormulaC21 H19 F6 N3 O3
NameN-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide;
TFAP
ChEMBL
DrugBank
ZINC
PDB chain1eld 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

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PDB1eld 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 V103 C199 Q200 S203 S222 F223 V224
Binding residue
(residue number reindexed from 1)		H45 V88 C184 Q185 S188 S207 F208 V209
Annotation score1
Binding affinityMOAD: Ki=0.2uM
PDBbind-CN: -logKd/Ki=6.70,Ki=0.20uM
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:1eld, PDBe:1eld, PDBj:1eld
PDBsum1eld
PubMed7880814
UniProtP00772|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

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