Structure of PDB 1eat Chain A Binding Site BS01

Receptor Information
>1eat 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 IDTFI
InChIInChI=1S/C19H22F3N5O5S/c1-10(2)15(16(29)19(20,21)22)25-14(28)9-27-17(11-4-6-12(23)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9,23H2,1-3H3,(H,25,28)/t15-/m0/s1
InChIKeyJWSWTHSJMGVOKE-HNNXBMFYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(F)C(=O)C(NC(=O)CN2C(=O)C(=CN=C2c1ccc(N)cc1)NS(=O)(=O)C)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)C(F)(F)F)NC(=O)CN1C(=NC=C(C1=O)NS(=O)(=O)C)c2ccc(cc2)N
CACTVS 3.341CC(C)[CH](NC(=O)CN1C(=O)C(=CN=C1c2ccc(N)cc2)N[S](C)(=O)=O)C(=O)C(F)(F)F
CACTVS 3.341CC(C)[C@H](NC(=O)CN1C(=O)C(=CN=C1c2ccc(N)cc2)N[S](C)(=O)=O)C(=O)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)C(F)(F)F)NC(=O)CN1C(=NC=C(C1=O)NS(=O)(=O)C)c2ccc(cc2)N
FormulaC19 H22 F3 N5 O5 S
Name2-[5-METHANESULFONYLAMINO-2-(4-AMINOPHENYL)-6-OXO-1,6-DIHYDRO-1-PYRIMIDINYL]-N-(3,3,3-TRIFLUORO-1-ISOPROPYL-2-OXOPROPYL)ACETAMIDE
ChEMBL
DrugBankDB03202
ZINCZINC000003870765
PDB chain1eat Chain A 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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PDB1eat Nonpeptidic inhibitors of human leukocyte elastase. 5. Design, synthesis, and X-ray crystallography of a series of orally active 5-aminopyrimidin-6-one-containing trifluoromethyl ketones.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H57 C191 Q192 G193 S195 S214 F215 V216 R217A
Binding residue
(residue number reindexed from 1)		H45 C184 Q185 G186 S188 S207 F208 V209 R211
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.82,Ki=15nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1eat, PDBe:1eat, PDBj:1eat
PDBsum1eat
PubMed7837246
UniProtP00772|CELA1_PIG Chymotrypsin-like elastase family member 1 (Gene Name=CELA1)

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