Structure of PDB 5u6x Chain B Binding Site BS02

Receptor Information
>5u6x 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 IDP6A
InChIInChI=1S/C14H10ClNO2/c1-9-13(10-5-3-2-4-6-10)14(16-18-9)11-7-8-12(15)17-11/h2-8H,1H3
InChIKeyIPAVFMUBTIUYBW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(c(no1)c2ccc(o2)Cl)c3ccccc3
CACTVS 3.385Cc1onc(c2oc(Cl)cc2)c1c3ccccc3
ACDLabs 12.01Cc2c(c(c1oc(cc1)Cl)no2)c3ccccc3
FormulaC14 H10 Cl N O2
Name3-(5-chlorofuran-2-yl)-5-methyl-4-phenyl-1,2-oxazole
ChEMBLCHEMBL363228
DrugBank
ZINCZINC000013583263
PDB chain5u6x 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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PDB5u6x Structural basis for selective inhibition of Cyclooxygenase-1 (COX-1) by diarylisoxazoles mofezolac and 3-(5-chlorofuran-2-yl)-5-methyl-4-phenylisoxazole (P6).
Resolution2.93 Å
Binding residue
(original residue number in PDB)		V116 R120 V349 L352 S353 Y355 F518 I523 G526 A527 S530
Binding residue
(residue number reindexed from 1)		V85 R89 V318 L321 S322 Y324 F487 I492 G495 A496 S499
Annotation score1
Binding affinityBindingDB: IC50=39000nM
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
View graph for
Biological Process
External links
PDB RCSB:5u6x, PDBe:5u6x, PDBj:5u6x
PDBsum5u6x
PubMed28710965
UniProtP05979|PGH1_SHEEP Prostaglandin G/H synthase 1 (Gene Name=PTGS1)

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