Brand  (β version)

PDB ID: 3KK6

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Ligands
Code Name Style Show Link
CEL 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl]benzenesulfonamide PoSSuM
FLC Citrate anion PoSSuM
HEM Protoporphyrin ix containing Fe PoSSuM
BOG Octyl beta-D-glucopyranoside PoSSuM
BMA Beta-D-mannopyranose PoSSuM
MAN Alpha-D-mannopyranose PoSSuM
NAG 2-acetamido-2-deoxy-beta-D-glucopyranose PoSSuM
NDG 2-acetamido-2-deoxy-alpha-D-glucopyranose PoSSuM
: Polysaccharide
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Structure summary

Code : 3KK6   PDBj   RCSB PDB   PDBe
Header : OXIDOREDUCTASE
Title : Crystal Structure of Cyclooxygenase-1 in complex with celecoxib
Release Data : 2009-12-15
Compound :
mol_id molecule chains synonym
1 Prostaglandin G/H synthase 1 A,B Cyclooxygenase-1, COX-1, Prostaglandin-endoperoxide synthase 1, Prostaglandin H2 synthase 1, PGH synthase 1, PGHS-1, PHS 1
ec: 1.14.99.1
Source :
mol_id organism_scientific organism_common expression_system
1 Ovis aries  (taxid:9940) Domestic sheep,lambs,wild sheep Spodoptera Frugiperda  (taxid:7108)
gene: COX1, PTGS1
expression_system_common: Fall armyworm
expression_system_strain: SF21
expression_system_vector_type: Baculovirus
expression_system_plasmid: PFASTBAC-HTOCOX-1
Authors : Sidhu, R.S.
Keywords : cox-1, cyclooxygenase, peroxidase, prostaglandin, heme, celecoxib, merohedral twinned, Dioxygenase, Disulfide bond, EGF-like domain, Endoplasmic reticulum, Fatty acid biosynthesis, Glycoprotein, Iron, Lipid synthesis, Membrane, Metal-binding, Microsome, Oxidoreductase, Prostaglandin biosynthesis, Transmembrane
Exp. method : X-RAY DIFFRACTION ( 2.750 Å )
Citation :

Coxibs interfere with the action of aspirin by binding tightly to one monomer of cyclooxygenase-1.

Rimon, G.,Sidhu, R.S.,Lauver, D.A.  et al.
(2010)  Proc.Natl.Acad.Sci.USA  107 : 28 - 33

PubMed: 19955429
DOI: 10.1073/pnas.0909765106

Reaction

Chain : A, B
UniProt : P05979 (PGH1_SHEEP)
Reaction: EC: Evidence:
Physiological Direction:
(5Z,8Z,11Z,14Z)-eicosatetraenoate + AH2 + 2 O2 = A + H2O + prostaglandin H2 1.14.99.1 PubMed:7947975
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(5Z,8Z,11Z,14Z)-eicosatetraenoate + 2 O2 = prostaglandin G2 - PubMed:7947975
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AH2 + prostaglandin G2 = A + H2O + prostaglandin H2 - PubMed:7947975
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(9Z,12Z)-octadecadienoate + AH2 + O2 = (9R)-hydroxy-(10E,12Z)- octadecadienoate + A + H2O - PubMed:9448728
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(9Z,12Z)-octadecadienoate + AH2 + O2 = (9S)-hydroxy-(10E,12Z)- octadecadienoate + A + H2O - PubMed:9448728
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(9Z,12Z)-octadecadienoate + AH2 + O2 = (13S)-hydroxy-(9Z,11E)- octadecadienoate + A + H2O - PubMed:9448728
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(9Z,12Z)-octadecadienoate + AH2 + O2 = (13R)-hydroxy-(9Z,11E)- octadecadienoate + A + H2O - PubMed:9448728
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