Brand  (β version)

PDB ID: 4YK5

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Ligands
Code Name Style Show Link
4DV 3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1h-indol-2-yl]-2,2-dimethylpropanoic acid PoSSuM
GSH Glutathione PoSSuM
PG0 2-(2-methoxyethoxy)ethanol PoSSuM
PG4 Tetraethylene glycol PoSSuM
BOG Octyl beta-D-glucopyranoside PoSSuM
JZR Hexyl beta-D-glucopyranoside PoSSuM
Non-standard Residues
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Structure summary

Code : 4YK5   PDBj   RCSB PDB   PDBe
Header : ISOMERASE/ISOMERASE INHIBITOR
Title : Crystal Structures of mPGES-1 Inhibitor Complexes
Release Data : 2015-07-15
Compound :
mol_id molecule chains synonym
1 Prostaglandin E synthase A Microsomal glutathione S-transferase 1-like 1,MGST1-L1,Microsomal prostaglandin E synthase 1,MPGES-1,p53-induced gene 12 protein
ec: 5.3.99.3
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Spodoptera frugiperda  (taxid:7108)
gene: PTGES, MGST1L1, MPGES1, PGES, PIG12
expression_system_common: FALL ARMYWORM
Authors : Luz, J.G., Antonysamy, S., Kuklish, S.L., Fisher, M.J.
Keywords : Inflammation, ISOMERASE-ISOMERASE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 1.42 Å )
Citation :

Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics.

Luz, J.G.,Antonysamy, S.,Kuklish, S.L.  et al.
(2015)  J.Med.Chem.  58 : 4727 - 4737

PubMed: 25961169
DOI: 10.1021/acs.jmedchem.5b00330

Reaction

Chain : A
UniProt : O14684 (PTGES_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
prostaglandin H2 = prostaglandin E2 5.3.99.3 PubMed:10377395, PubMed:10869354, PubMed:12244105, PubMed:12460774, PubMed:12672824, PubMed:16439136, PubMed:18682561, PubMed:26755582, PubMed:27684486
left-to-right PubMed:10377395, PubMed:12460774, PubMed:12672824, PubMed:16439136
2-glyceryl-prostaglandin H2 = 2-glyceryl-prostaglandin E2 - PubMed:12244105
left-to-right
prostaglandin G2 = (15S)-15-hydroperoxy-prostaglandin E2 - PubMed:12672824
left-to-right
1-chloro-2,4-dinitrobenzene + glutathione = 2,4-dinitrophenyl- S-glutathione + chloride + H(+) 2.5.1.18 PubMed:12672824, PubMed:27684486
left-to-right PubMed:27684486
(5S)-hydroperoxy-(6E,8Z,11Z,14Z)-eicosatetraenoate + 2 glutathione = (5S)-hydroxy-(6E,8Z,11Z,14Z)-eicosatetraenoate + glutathione disulfide + H2O - PubMed:12244105
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