Structure of PDB 1eau Chain A Binding Site BS01

Receptor Information
>1eau 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 IDBDK
InChIInChI=1S/C23H30F2N6O5S/c1-14(2)18(19(33)23(24,25)22(35)27-5-6-30-7-9-36-10-8-30)29-17(32)13-31-20(16-4-3-11-37-16)28-12-15(26)21(31)34/h3-4,11-12,14,18H,5-10,13,26H2,1-2H3,(H,27,35)(H,29,32)/t18-/m0/s1
InChIKeySZYHELVLDPKTOS-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)C(C(=O)NCCN1CCOCC1)(F)F)NC(=O)CN2C(=NC=C(C2=O)N)c3cccs3
CACTVS 3.341CC(C)[CH](NC(=O)CN1C(=O)C(=CN=C1c2sccc2)N)C(=O)C(F)(F)C(=O)NCCN3CCOCC3
ACDLabs 10.04O=C(NCCN1CCOCC1)C(F)(F)C(=O)C(NC(=O)CN2C(=NC=C(N)C2=O)c3sccc3)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)C(C(=O)NCCN1CCOCC1)(F)F)NC(=O)CN2C(=NC=C(C2=O)N)c3cccs3
CACTVS 3.341CC(C)[C@H](NC(=O)CN1C(=O)C(=CN=C1c2sccc2)N)C(=O)C(F)(F)C(=O)NCCN3CCOCC3
FormulaC23 H30 F2 N6 O5 S
Name2-[5-AMINO-6-OXO-2-(2-THIENYL)-1,6-DIHYDROPYRIMIDIN-1-YL)-N-[3,3-DIFLUORO -1-ISOPROPYL-2-OXO-3-(N-(2-MORPHOLINO ETHYL)CARBAMOYL]PROPYL]ACETAMIDE
ChEMBL
DrugBank
ZINCZINC000037865564
PDB chain1eau Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1eau Nonpeptidic inhibitors of human leukocyte elastase. 6. Design of a potent, intratracheally active, pyridone-based trifluoromethyl ketone.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T41 H57 C191 Q192 G193 S195 S214 F215 V216
Binding residue
(residue number reindexed from 1)		T29 H45 C184 Q185 G186 S188 S207 F208 V209
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
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:1eau, PDBe:1eau, PDBj:1eau
PDBsum1eau
PubMed7837235
UniProtP00772|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

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