Brand  (β version)

PDB ID: 3PGH

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Ligands
Code Name Style Show Link
HEM Protoporphyrin ix containing Fe PoSSuM
FLP Flurbiprofen PoSSuM
Non-standard Residues
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Glycosylation
Code Name Emphasize
NAG 2-acetamido-2-deoxy-beta-D-glucopyranose
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Structure summary

Code : 3PGH   PDBj   RCSB PDB   PDBe
Header : OXIDOREDUCTASE
Title : CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A NON-SELECTIVE INHIBITOR, FLURBIPROFEN
Release Data : 1997-12-24
Compound :
mol_id molecule chains synonym
1 CYCLOOXYGENASE-2 A,B,C,D PROSTAGLANDIN SYNTHASE-2
ec: 1.14.99.1
Source :
mol_id organism_scientific organism_common expression_system
1 Mus musculus  (taxid:10090) House mouse Spodoptera frugiperda  (taxid:7108)
cell_line: CULTURED SF21
tissue: DERMAL
cell: FIBROBLAST
cellular_location: ENDOPLASMIC RETICULUM
expression_system_common: Fall armyworm
expression_system_cell_line: CULTURED SF21
expression_system_tissue: OVARIAN TISSUE
expression_system_vector_type: BACULOVIRUS
expression_system_vector: PVL1393
Authors : Kurumbail, R., Stallings, W.
Keywords : PEROXIDASE, DIOXYGENASE, CYCLOOXYGENASE, NONSTEROIDAL ANTIINFLAMMATORY DRUGS, INFLAMMATION, ARTHRITIS, PROSTAGLANDIN, PROSTAGLANDIN SYNTHASE, OXIDOREDUCTASE
Exp. method : X-RAY DIFFRACTION ( 2.5 Å )
Citation :

Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents.

Kurumbail, R.G.,Stevens, A.M.,Gierse, J.K.  et al.
(1996)  Nature  384 : 644 - 648

PubMed: 8967954
DOI: 10.1038/384644a0

Erratum. Structural Basis for Selective Inhibition of Cyclooxygenase-2 by Anti-Inflammatory Agents

Kurumbail, R.G.,Stevens, A.M.,Gierse, J.K.  et al.
(1997)  Nature  385 : 555

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
left-to-right
(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
left-to-right
(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate + 2 O2 = prostaglandin G3 - UniProtKB:P35354
left-to-right
AH2 + prostaglandin G3 = A + H2O + prostaglandin H3 - UniProtKB:P35354
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(8Z,11Z,14Z)-eicosatrienoate + 2 O2 = prostaglandin G1 - UniProtKB:P35354
left-to-right
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
left-to-right
2-(prostaglandin G2)-sn-glycero-3-phosphoethanolamine + AH2 = 2-(prostaglandin H2)-sn-glycero-3-phosphoethanolamine + A + H2O - UniProtKB:P35354
left-to-right
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
left-to-right
(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoate + AH2 = (15S)-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoate + A + H2O - UniProtKB:P35354
left-to-right
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
left-to-right
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
left-to-right
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
left-to-right
(9Z,12Z)-octadecadienoate + AH2 + O2 = 9-hydroxy-(10E,12Z)- octadecadienoate + A + H2O - UniProtKB:P35354
left-to-right
(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
left-to-right
(7Z,10Z,13Z,16Z,19Z)-docosapentaenoate + AH2 + O2 = 13R- hydroxy-(7Z,10Z,14E,16Z,19Z)-docosapentaenoate + A + H2O - UniProtKB:P35354
left-to-right
(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate + AH2 + O2 = 13- hydroxy-(4Z,7Z,10Z,14E,16Z,19Z)-docosahexaenoate + A + H2O - UniProtKB:P35354
left-to-right
(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
left-to-right
(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
left-to-right
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
left-to-right