Structure of PDB 1ela Chain A Binding Site BS01

Receptor Information
>1ela 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 ID0Z1
InChIInChI=1S/C22H31F3N4O3/c1-14(2)15-8-10-16(11-9-15)27-19(30)18-7-5-13-29(18)20(31)17(6-3-4-12-26)28-21(32)22(23,24)25/h8-11,14,17-18H,3-7,12-13,26H2,1-2H3,(H,27,30)(H,28,32)/p+1/t17-,18-/m0/s1
InChIKeyBEGRGCCTDSKILY-ROUUACIJSA-O
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)cc1
OpenEye OEToolkits 1.5.0CC(C)c1ccc(cc1)NC(=O)C2CCCN2C(=O)C(CCCC[NH3+])NC(=O)C(F)(F)F
CACTVS 3.341CC(C)c1ccc(NC(=O)[CH]2CCCN2C(=O)[CH](CCCC[NH3+])NC(=O)C(F)(F)F)cc1
ACDLabs 10.04O=C(Nc1ccc(cc1)C(C)C)C2N(C(=O)C(NC(=O)C(F)(F)F)CCCC[NH3+])CCC2
OpenEye OEToolkits 1.5.0CC(C)c1ccc(cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F
FormulaC22 H32 F3 N4 O3
Name6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-prolinamide
ChEMBL
DrugBank
ZINC
PDB chain1ela 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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PDB1ela Analogous inhibitors of elastase do not always bind analogously.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H60 V103 A104 C199 Q200 S203 S222 F223 V224
Binding residue
(residue number reindexed from 1)		H45 V88 A89 C184 Q185 S188 S207 F208 V209
Annotation score1
Binding affinityMOAD: Ki=0.44uM
PDBbind-CN: -logKd/Ki=6.36,Ki=0.44uM
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:1ela, PDBe:1ela, PDBj:1ela
PDBsum1ela
PubMed7656008
UniProtP00772|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

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