Structure of PDB 1cqe Chain B Binding Site BS02

Receptor Information
>1cqe 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]
APVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRT
TLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTY
NIAHDYISWESFSNVSYYTRILPSVPRDCPTPMGTKGKKQLPDAEFLSRR
FLLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDL
GHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIP
PQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQ
TARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAME
FNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQP
AGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQE
LTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFS
LKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSF
HVP
Ligand information
Ligand IDFLP
InChIInChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1
InChIKeySYTBZMRGLBWNTM-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O
CACTVS 3.341C[C@H](C(O)=O)c1ccc(c(F)c1)c2ccccc2
CACTVS 3.341C[CH](C(O)=O)c1ccc(c(F)c1)c2ccccc2
OpenEye OEToolkits 1.5.0CC(c1ccc(c(c1)F)c2ccccc2)C(=O)O
ACDLabs 10.04Fc2cc(ccc2c1ccccc1)C(C(=O)O)C
FormulaC15 H13 F O2
NameFLURBIPROFEN
ChEMBLCHEMBL435298
DrugBankDB16159
ZINCZINC000000000323
PDB chain1cqe Chain B Residue 2650 [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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PDB1cqe The X-ray crystal structure of the membrane protein prostaglandin H2 synthase-1.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		R120 V349 L352 Y355 Y385 W387 G526 A527 S530
Binding residue
(residue number reindexed from 1)		R90 V319 L322 Y325 Y355 W357 G496 A497 S500
Annotation score1
Binding affinityBindingDB: IC50=150nM,Ki=1000nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q203 H207 L384 Y385 H388 G526 S530
Catalytic site (residue number reindexed from 1) Q173 H177 L354 Y355 H358 G496 S500
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1cqe, PDBe:1cqe, PDBj:1cqe
PDBsum1cqe
PubMed8121489
UniProtP05979|PGH1_SHEEP Prostaglandin G/H synthase 1 (Gene Name=PTGS1)

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