Structure of PDB 1pgg Chain B Binding Site BS02

Receptor Information
>1pgg Chain B (length=551) Species: 9940 (Ovis aries) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTL
RPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNI
AHDYISWESFSNVSYYTRILPSVPRDCPTPMGTKGKKQLPDAEFLSRRFL
LRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGH
IYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQ
SQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTA
RLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFN
QLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAG
RIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELT
GEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLK
GLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHV
P
Ligand information
Ligand IDIMM
InChIInChI=1S/C19H16INO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyCXBFZYKAVCAPSV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)I)OC)CC(=O)O
ACDLabs 10.04Ic1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)O
CACTVS 3.341COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(I)cc3
FormulaC19 H16 I N O4
Name1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC ACID
ChEMBLCHEMBL590284
DrugBankDB07983
ZINCZINC000002047442
PDB chain1pgg Chain B Residue 1 [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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PDB1pgg Synthesis and use of iodinated nonsteroidal antiinflammatory drug analogs as crystallographic probes of the prostaglandin H2 synthase cyclooxygenase active site.
Resolution4.5 Å
Binding residue
(original residue number in PDB)		M113 V116 R120 V349 L352 Y355 L359 L384 W387 M522 G526 A527 S530 L531
Binding residue
(residue number reindexed from 1)		M81 V84 R88 V317 L320 Y323 L327 L352 W355 M490 G494 A495 S498 L499
Annotation score1
Binding affinityBindingDB: IC50=780nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q203 H207 L384 Y385 H388 G526 S530
Catalytic site (residue number reindexed from 1) Q171 H175 L352 Y353 H356 G494 S498
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:1pgg, PDBe:1pgg, PDBj:1pgg
PDBsum1pgg
PubMed8652509
UniProtP05979|PGH1_SHEEP Prostaglandin G/H synthase 1 (Gene Name=PTGS1)

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