Brand  (β version)

PDB ID: 3LN1

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Ligands
Code Name Style Show Link
HEM Protoporphyrin ix containing Fe PoSSuM
CEL 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl]benzenesulfonamide PoSSuM
BOG Octyl beta-D-glucopyranoside PoSSuM
Non-standard Residues
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Glycosylation
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NAG 2-acetamido-2-deoxy-beta-D-glucopyranose
Modification
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Structure summary

Code : 3LN1   PDBj   RCSB PDB   PDBe
Header : OXIDOREDUCTASE
Title : Structure of celecoxib bound at the COX-2 active site
Release Data : 2010-10-27
Compound :
mol_id molecule chains synonym
1 Prostaglandin G/H synthase 2 A,B,C,D Cyclooxygenase-2, COX-2, Prostaglandin-endoperoxide synthase 2, Prostaglandin H2 synthase 2, PGH synthase 2, PGHS-2, PHS II, Glucocorticoid-regulated inflammatory cyclooxygenase, Gripghs, TIS10 protein, Macrophage activation-associated marker protein P71/73, PES-2
ec: 1.14.99.1
Source :
mol_id organism_scientific organism_common expression_system
1 Mus musculus  (taxid:10090) Mouse Spodoptera frugiperda  (taxid:7108)
gene: Cox-2, Cox2, Pghs-b, prostaglandin H2 synthase 2, Ptgs2, Tis10
Authors : Kiefer, J.R., Kurumbail, R.G., Stallings, W.C., Pawlitz, J.L.
Keywords : COX2, COX-2, PGH2S-2, cyclooxygenase-2, Dioxygenase, Disulfide bond, Endoplasmic reticulum, Fatty acid biosynthesis, Glycoprotein, Heme, Iron, Lipid synthesis, Membrane, Metal-binding, Microsome, Oxidoreductase, Peroxidase, Phosphoprotein, Prostaglandin biosynthesis
Exp. method : X-RAY DIFFRACTION ( 2.40 Å )
Citation :

The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.

Wang, J.L.,Limburg, D.,Graneto, M.J.  et al.
(2010)  Bioorg.Med.Chem.Lett.  20 : 7159 - 7163

PubMed: 20709553
DOI: 10.1016/j.bmcl.2010.07.054

Reaction

Chain : A, B, C, D
UniProt : Q05769 (PGH2_MOUSE)
Reaction: EC: Evidence:
Physiological Direction:
(5Z,8Z,11Z,14Z)-eicosatetraenoate + AH2 + 2 O2 = A + H2O + prostaglandin H2 1.14.99.1 PubMed:12925531, PubMed:20463020, PubMed:20810665, PubMed:21489986, PubMed:22942274
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(5Z,8Z,11Z,14Z)-eicosatetraenoate + 2 O2 = prostaglandin G2 - PubMed:12244105, PubMed:22942274
left-to-right PubMed:12244105, PubMed:22942274
AH2 + prostaglandin G2 = A + H2O + prostaglandin H2 - PubMed:12244105, PubMed:22942274
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(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate + 2 O2 = prostaglandin G3 - UniProtKB:P35354
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AH2 + prostaglandin G3 = A + H2O + prostaglandin H3 - UniProtKB:P35354
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(8Z,11Z,14Z)-eicosatrienoate + 2 O2 = prostaglandin G1 - UniProtKB:P35354
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AH2 + prostaglandin G1 = A + H2O + prostaglandin H1 - UniProtKB:P35354
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2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3- phosphoethanolamine + 2 O2 = 2-(prostaglandin G2)-sn-glycero-3- phosphoethanolamine - UniProtKB:P35354
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2-(prostaglandin G2)-sn-glycero-3-phosphoethanolamine + AH2 = 2-(prostaglandin H2)-sn-glycero-3-phosphoethanolamine + A + H2O - UniProtKB:P35354
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2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphocholine + 2 O2 = 2-(prostaglandin G2)-sn-glycero-3-phosphocholine - UniProtKB:P35354
left-to-right
2-(prostaglandin G2)-sn-glycero-3-phosphocholine + AH2 = 2- (prostaglandin H2)-sn-glycero-3-phosphocholine + A + H2O - UniProtKB:P35354
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(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoate + AH2 = (15S)-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoate + A + H2O - UniProtKB:P35354
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2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphocholine + AH2 + O2 = 2-[(15S)-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl]-sn- glycero-3-phosphocholine + A + H2O - UniProtKB:P35354
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2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphocholine + AH2 + O2 = 2-[(15R)-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl]-sn- glycero-3-phosphocholine + A + H2O - UniProtKB:P35354
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2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphocholine + AH2 + O2 = 2-[(11R)-hydroxy-(5Z,8Z,12E,14Z)-eicosatetraenoyl]-sn- glycero-3-phosphocholine + A + H2O - UniProtKB:P35354
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(9Z,12Z)-octadecadienoate + AH2 + O2 = 9-hydroxy-(10E,12Z)- octadecadienoate + A + H2O - UniProtKB:P35354
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(9Z,12Z)-octadecadienoate + AH2 + O2 = 13-hydroxy-(9Z,11E)- octadecadienoate + A + H2O - UniProtKB:P35354
left-to-right
(5Z,8Z,11Z,14Z)-eicosatetraenoate + AH2 + O2 = (15R)-hydroxy- (5Z,8Z,11Z,13E)-eicosatetraenoate + A + H2O - UniProtKB:P35354
left-to-right
(5Z,8Z,11Z,14Z)-eicosatetraenoate + AH2 + O2 = (11R)-hydroxy- (5Z,8Z,12E,14Z)-eicosatetraenoate + A + H2O - UniProtKB:P35354
left-to-right
(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate + AH2 + O2 = (11R)- hydroxy-(5Z,8Z,12E,14Z,17Z)-eicosapentaenoate + A + H2O - UniProtKB:P35354
left-to-right
(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate + AH2 + O2 = (18S)- hydroxy-(5Z,8Z,11Z,14Z,16E)-eicosapentaenoate + A + H2O - UniProtKB:P35354
left-to-right
(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate + AH2 + O2 = (18R)- hydroxy-(5Z,8Z,11Z,14Z,16E)-eicosapentaenoate + A + H2O - UniProtKB:P35354
left-to-right
(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate + AH2 + O2 = (15R)- hydroxy-(5Z,8Z,11Z,13E,17Z)-eicosapentaenoate + A + H2O - UniProtKB:P35354
left-to-right
(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate + AH2 + O2 = (15S)- hydroxy-(5Z,8Z,11Z,13E,17Z)-eicosapentaenoate + A + H2O - UniProtKB:P35354
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(7Z,10Z,13Z,16Z,19Z)-docosapentaenoate + AH2 + O2 = 13R- hydroxy-(7Z,10Z,14E,16Z,19Z)-docosapentaenoate + A + H2O - UniProtKB:P35354
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(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate + AH2 + O2 = 13- hydroxy-(4Z,7Z,10Z,14E,16Z,19Z)-docosahexaenoate + A + H2O - UniProtKB:P35354
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(5S)-hydroxy-(6E,8Z,11Z,14Z)-eicosatetraenoate + AH2 + O2 = (5S,15R)-dihydroxy-(6E,8Z,11Z,13E)-eicosatetraenoate + A + H2O - UniProtKB:P35354
left-to-right
(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate + AH2 + O2 = 17R- hydroxy-(4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoate + A + H2O - UniProtKB:P35354
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(5S)-hydroxy-(6E,8Z,11Z,14Z)-eicosatetraenoate + AH2 + O2 = (5S,15S)-dihydroxy-(6E,8Z,11Z,13E)-eicosatetraenoate + A + H2O - UniProtKB:P35354
left-to-right
(5S)-hydroxy-(6E,8Z,11Z,14Z)-eicosatetraenoate + AH2 + O2 = (5S,11R)-dihydroxy-(6E,8Z,12E,14Z)-eicosatetraenoate + A + H2O - UniProtKB:P35354
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2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycerol + 2 O2 = 2- glyceryl-prostaglandin G2 - PubMed:12244105, PubMed:22942274
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2-glyceryl-prostaglandin G2 + AH2 = 2-glyceryl-prostaglandin H2 + A + H2O - PubMed:12244105, PubMed:22942274
left-to-right PubMed:12244105, PubMed:22942274
(5Z,8Z,11Z,14Z)-eicosatetraenoate + O2 = (15R)-hydroperoxy- (5Z,8Z,11Z,13E)-eicosatetraenoate - UniProtKB:P35354
left-to-right
(5Z,8Z,11Z,14Z)-eicosatetraenoate + O2 = 11R-hydroperoxy- (5Z,8Z,12E,14Z)-eicosatetraenoate - UniProtKB:P35354
left-to-right
(9Z,12Z)-octadecadienoate + AH2 + O2 = (9R)-hydroxy-(10E,12Z)- octadecadienoate + A + H2O - UniProtKB:P79208
left-to-right
(9Z,12Z)-octadecadienoate + AH2 + O2 = (9S)-hydroxy-(10E,12Z)- octadecadienoate + A + H2O - UniProtKB:P79208
left-to-right
(9Z,12Z)-octadecadienoate + AH2 + O2 = (13S)-hydroxy-(9Z,11E)- octadecadienoate + A + H2O - UniProtKB:P79208
left-to-right
(9Z,12Z)-octadecadienoate + AH2 + O2 = (13R)-hydroxy-(9Z,11E)- octadecadienoate + A + H2O - UniProtKB:P79208
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