Structure of PDB 5wbe Chain B Binding Site BS02

Receptor Information
>5wbe Chain B (length=553) Species: 9940 (Ovis aries) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTT
LRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYN
IAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRF
LLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLG
HIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPP
QSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQT
ARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEF
NQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPA
GRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQEL
TGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSL
KGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFH
VPD
Ligand information
Ligand ID63X
InChIInChI=1S/C19H17NO5/c1-23-14-7-3-12(4-8-14)18-16(11-17(21)22)25-20-19(18)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyDJEIHHYCDCTAAH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)c2noc(CC(O)=O)c2c3ccc(OC)cc3
ACDLabs 12.01c3(OC)ccc(c2c(CC(O)=O)onc2c1ccc(OC)cc1)cc3
OpenEye OEToolkits 2.0.6COc1ccc(cc1)c2c(onc2c3ccc(cc3)OC)CC(=O)O
FormulaC19 H17 N O5
NameMofezolac;
[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetic acid
ChEMBLCHEMBL259972
DrugBank
ZINCZINC000000003767
PDB chain5wbe Chain B Residue 702 [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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PDB5wbe Structural basis for selective inhibition of Cyclooxygenase-1 (COX-1) by diarylisoxazoles mofezolac and 3-(5-chlorofuran-2-yl)-5-methyl-4-phenylisoxazole (P6).
Resolution2.75 Å
Binding residue
(original residue number in PDB)		R120 V349 L352 S353 Y355 W387 I523 G526 A527 S530
Binding residue
(residue number reindexed from 1)		R89 V318 L321 S322 Y324 W356 I492 G495 A496 S499
Annotation score1
Binding affinityBindingDB: IC50=7.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q203 H207 L384 Y385 H388 G526 S530
Catalytic site (residue number reindexed from 1) Q172 H176 L353 Y354 H357 G495 S499
Enzyme Commision number 1.14.99.1: prostaglandin-endoperoxide synthase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0020037 heme binding
Biological Process
GO:0006979 response to oxidative stress

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5wbe, PDBe:5wbe, PDBj:5wbe
PDBsum5wbe
PubMed28710965
UniProtP05979|PGH1_SHEEP Prostaglandin G/H synthase 1 (Gene Name=PTGS1)

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