Structure of PDB 2ayl Chain A Binding Site BS02

Receptor Information
>2ayl Chain A (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
IAHDYISWESFSNVSYYTRILPSVPRDCPTPMGTKGKKQLPDAEFLSRRF
LLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLG
HIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPP
QSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQT
ARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEF
NQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPA
GRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQEL
TGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSL
KGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFH
VPD
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 chain2ayl Chain A Residue 1701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2ayl 2.0 angstroms structure of prostaglandin H2 synthase-1 reconstituted with a manganese porphyrin cofactor.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R120 V349 L352 Y355 Y385 W387 G526 A527 S530
Binding residue
(residue number reindexed from 1)		R89 V318 L321 Y324 Y354 W356 G495 A496 S499
Annotation score1
Binding affinityBindingDB: IC50=150nM,Ki=1000nM
Enzymatic activity
Enzyme Commision number 1.14.99.1: prostaglandin-endoperoxide synthase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0004666 prostaglandin-endoperoxide synthase activity
GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
GO:0020037 heme binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0001516 prostaglandin biosynthetic process
GO:0006979 response to oxidative stress
GO:0008217 regulation of blood pressure
GO:0019371 cyclooxygenase pathway
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane
GO:0043005 neuron projection
GO:0043231 intracellular membrane-bounded organelle

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2ayl, PDBe:2ayl, PDBj:2ayl
PDBsum2ayl
PubMed16421446
UniProtP05979|PGH1_SHEEP Prostaglandin G/H synthase 1 (Gene Name=PTGS1)

[Back to BioLiP]