Structure of PDB 7jxt Chain A Binding Site BS02

Receptor Information
>7jxt 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
IAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRF
LLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLG
HIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPP
QSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQT
ARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEF
NQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPA
GRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQEL
TGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSL
KGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFH
VPD
Ligand information
Ligand IDW8M
InChIInChI=1S/C27H22Cl2N2O3/c1-3-9-17-10-8-13-20(26(17)34-23(32)16-33-2)27-30-24(18-11-4-6-14-21(18)28)25(31-27)19-12-5-7-15-22(19)29/h3-8,10-15H,1,9,16H2,2H3,(H,30,31)
InChIKeyXJUOIVVGPFMWJG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c4(c1c(cccc1)Cl)c(c2c(cccc2)Cl)nc(c3cccc(c3OC(COC)=O)C\C=C)n4
CACTVS 3.385COCC(=O)Oc1c(CC=C)cccc1c2[nH]c(c3ccccc3Cl)c(n2)c4ccccc4Cl
OpenEye OEToolkits 2.0.7COCC(=O)Oc1c(cccc1c2[nH]c(c(n2)c3ccccc3Cl)c4ccccc4Cl)CC=C
FormulaC27 H22 Cl2 N2 O3
Name2-[4,5-bis(2-chlorophenyl)-1H-imidazol-2-yl]-6-(prop-2-en-1-yl)phenyl methoxyacetate
ChEMBL
DrugBank
ZINC
PDB chain7jxt Chain A Residue 602 [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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PDB7jxt Learning from Nature: From a Marine Natural Product to Synthetic Cyclooxygenase-1 Inhibitors by Automated De Novo Design.
Resolution3.35 Å
Binding residue
(original residue number in PDB)		M113 R120 I345 V349 L352 S353 Y355 L359 I523 G526 A527 S530 L531 L535
Binding residue
(residue number reindexed from 1)		M82 R89 I314 V318 L321 S322 Y324 L328 I492 G495 A496 S499 L500 L504
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7jxt, PDBe:7jxt, PDBj:7jxt
PDBsum7jxt
PubMed34176236
UniProtP05979|PGH1_SHEEP Prostaglandin G/H synthase 1 (Gene Name=PTGS1)

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