1cvu

CRYSTAL STRUCTURE OF ARACHIDONIC ACID BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2

Method: X-RAY DIFFRACTION D_max: 99.1 Å Quality: EXCELLENT

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1. Protein Identity and Related Structures Protein Identity & Related Structures

PROSTAGLANDIN H2 SYNTHASE-2

Mus musculus

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Other combination Heteromer Protein × 3 其他Polymer 4 PDB declaration: trimeric（3） Consistent with protein copy count	Chain A； UniProt 18–569 Chain B； UniProt 18–569	Fragment：PROSTAGLANDIN H2 SYNTHASE-2 Mutation：H207A (COX-1 NUMBERING)	PROTEIN (9-MER) × 1 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose × 2 ;alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose ; × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 BOG octyl beta-D-glucopyranoside × 5 ACD ARACHIDONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；MONOMETHYL PEG 550, MAGNESIUM SULFATE, ARACHIDNOIC ACID, EPPS, B-OG, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.40 Å R-free 0.235

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB	Difference from Current Entry 1CVU	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1CX2 CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A SELECTIVE INHIBITOR, SC-558 Deposited 1996-12-17	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa） Chain B 18–604（587 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 S58 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYLPYRAZOLE × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 8；20 MM SODIUM PHOSPHATE, 100 MM NACL, 0.6% BETA- OCTYLGLUCOSIDE, 10 MG/ML PROTEIN, 1MM INHIBITOR MIXED WITH A RESERVOIR SOLUTION CONTAINING 20-34% MONOMETHYL PEG 550, 10-240 MGCL2, 50 MM EPPS PH 8.0 IN THE RATIO OF 1:1	Resolution 3.00 Å R-free 0.218
1CX2 CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A SELECTIVE INHIBITOR, SC-558 Deposited 1996-12-17	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 18–604（587 aa） Chain D 18–604（587 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 S58 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYLPYRAZOLE × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 8；20 MM SODIUM PHOSPHATE, 100 MM NACL, 0.6% BETA- OCTYLGLUCOSIDE, 10 MG/ML PROTEIN, 1MM INHIBITOR MIXED WITH A RESERVOIR SOLUTION CONTAINING 20-34% MONOMETHYL PEG 550, 10-240 MGCL2, 50 MM EPPS PH 8.0 IN THE RATIO OF 1:1	Resolution 3.00 Å R-free 0.218
1DDX CRYSTAL STRUCTURE OF A MIXTURE OF ARACHIDONIC ACID AND PROSTAGLANDIN BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2: PROSTAGLANDIN STRUCTURE Deposited 1999-11-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–569（552 aa） Chain B 18–569（552 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 BOG octyl beta-D-glucopyranoside × 2 PGX 7-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA-BICYCLO[2.2.1]HEPT-5-YL]-HEPT-5-ENOIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；288 K；MONOMETHYL PEG 550, MAGNESIUM SULFATE, ARACHIDNOIC ACID, EPPS, B-OG, pH 8.00, VAPOR DIFFUSION, HANGING DROP, temperature 288K	Resolution 3.00 Å R-free 0.324
1DDX CRYSTAL STRUCTURE OF A MIXTURE OF ARACHIDONIC ACID AND PROSTAGLANDIN BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2: PROSTAGLANDIN STRUCTURE Deposited 1999-11-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 18–569（552 aa） Chain D 18–569（552 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 BOG octyl beta-D-glucopyranoside × 2 PGX 7-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA-BICYCLO[2.2.1]HEPT-5-YL]-HEPT-5-ENOIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；288 K；MONOMETHYL PEG 550, MAGNESIUM SULFATE, ARACHIDNOIC ACID, EPPS, B-OG, pH 8.00, VAPOR DIFFUSION, HANGING DROP, temperature 288K	Resolution 3.00 Å R-free 0.324
1PXX CRYSTAL STRUCTURE OF DICLOFENAC BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2 Deposited 2003-07-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–604（604 aa） Chain B 1–604（604 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 BOG octyl beta-D-glucopyranoside × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 DIF 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；Monomethyl PEG 550, Magnesium Chloride, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.90 Å R-free 0.302
1PXX CRYSTAL STRUCTURE OF DICLOFENAC BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2 Deposited 2003-07-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1–604（604 aa） Chain D 1–604（604 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 BOG octyl beta-D-glucopyranoside × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 DIF 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；Monomethyl PEG 550, Magnesium Chloride, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.90 Å R-free 0.302
3HS5 X-ray crystal structure of arachidonic acid bound to the cyclooxygenase channel of cyclooxygenase-2 Deposited 2009-06-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 20–604（585 aa） Chain B 20–604（585 aa）	Mutation：N580A Mutation：N580A	ACD ARACHIDONIC ACID × 2 AKR ACRYLIC ACID × 2 COH PROTOPORPHYRIN IX CONTAINING CO × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 BOG octyl beta-D-glucopyranoside × 2 EDO 1,2-ETHANEDIOL × 12	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；296 K；23-34% Polyacrylic acid 5100, 100mM HEPES pH 7.5, 20mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 296K	Resolution 2.10 Å R-free 0.210
3HS6 X-ray crystal structure of eicosapentaenoic acid bound to the cyclooxygenase channel of cyclooxygenase-2 Deposited 2009-06-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 20–604（585 aa） Chain B 20–604（585 aa）	Mutation：N580A Mutation：N580A	EPA 5,8,11,14,17-EICOSAPENTAENOIC ACID × 2 AKR ACRYLIC ACID × 4 COH PROTOPORPHYRIN IX CONTAINING CO × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 BOG octyl beta-D-glucopyranoside × 2 EDO 1,2-ETHANEDIOL × 8	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；296 K；23-34% Polyacrylic acid 5100, 100mM HEPES pH 7.5, 20mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 296K	Resolution 2.40 Å R-free 0.223
3HS7 X-ray crystal structure of docosahexaenoic acid bound to the cyclooxygenase channel of cyclooxygenase-2 Deposited 2009-06-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 20–604（585 aa） Chain B 20–604（585 aa）	Mutation：N580A Mutation：N580A	AKR ACRYLIC ACID × 3 COH PROTOPORPHYRIN IX CONTAINING CO × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 BOG octyl beta-D-glucopyranoside × 2 HXA DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID × 2 EDO 1,2-ETHANEDIOL × 8	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；296 K；23-34% Polyacrylic acid 5100, 100mM HEPES pH 7.5, 20mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 296K	Resolution 2.65 Å R-free 0.234
3KRK X-ray crystal structure of arachidonic acid bound in the cyclooxygenase channel of L531F murine COX-2 Deposited 2009-11-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 20–604（585 aa） Fragment：UNP residues 20-604 Chain B 20–604（585 aa） Fragment：UNP residues 20-604	Mutation：L531F Mutation：L531F	ACD ARACHIDONIC ACID × 2 AKR ACRYLIC ACID × 4 GOL GLYCEROL × 3 COH PROTOPORPHYRIN IX CONTAINING CO × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 BOG octyl beta-D-glucopyranoside × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；296 K；23-34% Polyacrylic acid 5100, 0.1M Hepes pH 7.5, 0.02M MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 296K	Resolution 2.40 Å R-free 0.228
3LN0 Structure of compound 5c-S bound at the active site of COX-2 Deposited 2010-02-01	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa） Chain B 18–604（587 aa）	Not recorded	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 52B (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid × 2 BOG octyl beta-D-glucopyranoside × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	Resolution 2.20 Å R-free 0.238
3LN0 Structure of compound 5c-S bound at the active site of COX-2 Deposited 2010-02-01	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 18–604（587 aa） Chain D 18–604（587 aa）	Not recorded	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 52B (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid × 2 BOG octyl beta-D-glucopyranoside × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	Resolution 2.20 Å R-free 0.238
3LN1 Structure of celecoxib bound at the COX-2 active site Deposited 2010-02-01	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa） Chain B 18–604（587 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 CEL 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE × 2 BOG octyl beta-D-glucopyranoside × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	Resolution 2.40 Å R-free 0.264
3LN1 Structure of celecoxib bound at the COX-2 active site Deposited 2010-02-01	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 18–604（587 aa） Chain D 18–604（587 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 CEL 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE × 2 BOG octyl beta-D-glucopyranoside × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	Resolution 2.40 Å R-free 0.264
3MDL X-ray crystal structure of 1-arachidonoyl glycerol bound to the cyclooxygenase channel of cyclooxygenase-2 Deposited 2010-03-30	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 20–599（580 aa） Fragment：UNP residues 20 to 599 Chain B 20–599（580 aa） Fragment：UNP residues 20 to 599	Mutation：N580A Mutation：N580A	1AG (2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate × 2 AKR ACRYLIC ACID × 5 GOL GLYCEROL × 3 COH PROTOPORPHYRIN IX CONTAINING CO × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 BOG octyl beta-D-glucopyranoside × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；296 K；23-34% Polyacrylic Acid Sodium Salt, 0.1M Hepes pH 7.5, 0.02M Magnesium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 296K	Resolution 2.20 Å R-free 0.215
3MQE Structure of SC-75416 bound at the COX-2 active site Deposited 2010-04-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa） Fragment：mCOX-2 c delta (UNP residues 18 to 604) Chain B 18–604（587 aa） Fragment：mCOX-2 c delta (UNP residues 18 to 604)	Not recorded	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 BOG octyl beta-D-glucopyranoside × 1 416 (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid × 2	X-RAY DIFFRACTION X-ray crystallization conditions 291 K；VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.80 Å R-free 0.290
3MQE Structure of SC-75416 bound at the COX-2 active site Deposited 2010-04-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 18–604（587 aa） Fragment：mCOX-2 c delta (UNP residues 18 to 604) Chain D 18–604（587 aa） Fragment：mCOX-2 c delta (UNP residues 18 to 604)	Not recorded	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 BOG octyl beta-D-glucopyranoside × 1 416 (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid × 2	X-RAY DIFFRACTION X-ray crystallization conditions 291 K；VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.80 Å R-free 0.290
3NTG Crystal structure of COX-2 with selective compound 23d-(R) Deposited 2010-07-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–569（552 aa） Fragment：mCOX-2 c delta (UNP residues 18 to 604) Chain B 18–569（552 aa） Fragment：mCOX-2 c delta (UNP residues 18 to 604)	Not recorded	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 BOG octyl beta-D-glucopyranoside × 1 D72 (2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid × 2	X-RAY DIFFRACTION X-ray crystallization conditions 291 K；VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.19 Å R-free 0.255
3NTG Crystal structure of COX-2 with selective compound 23d-(R) Deposited 2010-07-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 18–569（552 aa） Fragment：mCOX-2 c delta (UNP residues 18 to 604) Chain D 18–569（552 aa） Fragment：mCOX-2 c delta (UNP residues 18 to 604)	Not recorded	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 BOG octyl beta-D-glucopyranoside × 1 D72 (2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid × 2	X-RAY DIFFRACTION X-ray crystallization conditions 291 K；VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.19 Å R-free 0.255
3OLT X-ray crystal structure of arachidonic acid bound to the cyclooxygenase channel of R513H murine COX-2 Deposited 2010-08-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 20–604（585 aa） Chain B 20–604（585 aa）	Mutation：R513H Mutation：R513H	EDO 1,2-ETHANEDIOL × 14 ACD ARACHIDONIC ACID × 2 COH PROTOPORPHYRIN IX CONTAINING CO × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 BOG octyl beta-D-glucopyranoside × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；296 K；23-34% polyacrylic acid 5100, 100mM HEPES pH 7.5, 20mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 296K	Resolution 2.45 Å R-free 0.219
3OLU X-ray crystal structure of 1-arachidonoyl glycerol bound to the cyclooxygenase channel of R513H murine COX-2 Deposited 2010-08-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 20–604（585 aa） Chain B 20–604（585 aa）	Mutation：R513H Mutation：R513H	EDO 1,2-ETHANEDIOL × 14 1AG (2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate × 2 COH PROTOPORPHYRIN IX CONTAINING CO × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 BOG octyl beta-D-glucopyranoside × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；296 K；23-34% polyacrylic acid 5100, 100mM HEPES pH 7.5, 20mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 296K	Resolution 2.35 Å R-free 0.214
3PGH CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A NON-SELECTIVE INHIBITOR, FLURBIPROFEN Deposited 1996-12-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa） Chain B 18–604（587 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 FLP FLURBIPROFEN × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 8；20 MM SODIUM PHOSPHATE, 100 MM NACL, 0.6% BETA- OCTYLGLUCOSIDE, 10 MG/ML PROTEIN, 1MM INHIBITOR MIXED WITH A RESERVOIR SOLUTION CONTAINING 20-34% MONOMETHYL PEG 550, 10-240 MGCL2, 50 MM EPPS PH 8.0 IN THE RATIO OF 1:1	Resolution 2.50 Å R-free 0.316
3PGH CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A NON-SELECTIVE INHIBITOR, FLURBIPROFEN Deposited 1996-12-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 18–604（587 aa） Chain D 18–604（587 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 FLP FLURBIPROFEN × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 8；20 MM SODIUM PHOSPHATE, 100 MM NACL, 0.6% BETA- OCTYLGLUCOSIDE, 10 MG/ML PROTEIN, 1MM INHIBITOR MIXED WITH A RESERVOIR SOLUTION CONTAINING 20-34% MONOMETHYL PEG 550, 10-240 MGCL2, 50 MM EPPS PH 8.0 IN THE RATIO OF 1:1	Resolution 2.50 Å R-free 0.316
3Q7D Structure of (R)-naproxen bound to mCOX-2. Deposited 2011-01-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa） Chain B 18–604（587 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 8 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NPX (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid × 2 BOG octyl beta-D-glucopyranoside × 5 CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	Resolution 2.40 Å R-free 0.233
3QH0 X-ray crystal structure of palmitic acid bound to the cyclooxygenase channel of cyclooxygenase-2 Deposited 2011-01-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–604（604 aa） Fragment：UNP Residue 1-608 Chain B 1–604（604 aa） Fragment：UNP Residue 1-608	Mutation：N580A Mutation：N580A	EDO 1,2-ETHANEDIOL × 23 PLM PALMITIC ACID × 1 AKR ACRYLIC ACID × 2 COH PROTOPORPHYRIN IX CONTAINING CO × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 BOG octyl beta-D-glucopyranoside × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；296 K；23-34% Polyacrylic acid 5100, 100mM HEPES pH 7.5, 20mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 296K	Resolution 2.10 Å R-free 0.199
3QMO X-ray crystal structure of NS-398 bound to the cyclooxygenase channel of cyclooxygenase-2 Deposited 2011-02-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–604（604 aa） Chain B 1–604（604 aa）	Mutation：N580A Mutation：N580A	GOL GLYCEROL × 6 NS4 N-[2-(cyclohexyloxy)-4-nitrophenyl]methanesulfonamide × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 BOG octyl beta-D-glucopyranoside × 1 MAN alpha-D-mannopyranose × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；296 K；23-34% Polyacrylic acid 5100, 100mM HEPES pH 7.5, 20mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 296K	Resolution 3.00 Å R-free 0.225
3RR3 Structure of (R)-flurbiprofen bound to mCOX-2 Deposited 2011-04-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–577（560 aa） Chain B 18–577（560 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 8 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 FLR (2R)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid × 2 BOG octyl beta-D-glucopyranoside × 3	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.84 Å R-free 0.244
3RR3 Structure of (R)-flurbiprofen bound to mCOX-2 Deposited 2011-04-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 18–577（560 aa） Chain D 18–577（560 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 8 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 FLR (2R)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid × 2 BOG octyl beta-D-glucopyranoside × 3	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.84 Å R-free 0.244
3TZI X-ray crystal structure of arachidonic acid bound in the cyclooxygenase channel of G533V murine COX-2 Deposited 2011-09-27	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 19–604（586 aa） Fragment：UNP RESIDUES 19-604 Chain B 19–604（586 aa） Fragment：UNP RESIDUES 19-604	Mutation：N580A, G533V Mutation：N580A, G533V	ACD ARACHIDONIC ACID × 2 COH PROTOPORPHYRIN IX CONTAINING CO × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 BOG octyl beta-D-glucopyranoside × 1 EDO 1,2-ETHANEDIOL × 8 AKR ACRYLIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；296 K；23-34% Polyacrylic acid 5100, 100mM HEPES pH 7.5, 20mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 296K	Resolution 2.15 Å R-free 0.210
4COX CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A NON-SELECTIVE INHIBITOR, INDOMETHACIN Deposited 1996-12-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa） Chain B 18–604（587 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 IMN INDOMETHACIN × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 8；20 MM SODIUM PHOSPHATE, 100 MM NACL, 0.6% BETA- OCTYLGLUCOSIDE, 10 MG/ML PROTEIN, 1MM INHIBITOR MIXED WITH A RESERVOIR SOLUTION CONTAINING 20-34% MONOMETHYL PEG 550, 10-240 MGCL2, 50 MM EPPS PH 8.0 IN THE RATIO OF 1:1	Resolution 2.90 Å R-free 0.309
4COX CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A NON-SELECTIVE INHIBITOR, INDOMETHACIN Deposited 1996-12-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 18–604（587 aa） Chain D 18–604（587 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 IMN INDOMETHACIN × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 8；20 MM SODIUM PHOSPHATE, 100 MM NACL, 0.6% BETA- OCTYLGLUCOSIDE, 10 MG/ML PROTEIN, 1MM INHIBITOR MIXED WITH A RESERVOIR SOLUTION CONTAINING 20-34% MONOMETHYL PEG 550, 10-240 MGCL2, 50 MM EPPS PH 8.0 IN THE RATIO OF 1:1	Resolution 2.90 Å R-free 0.309
4E1G X-ray crystal structure of alpha-linolenic acid bound to the cyclooxygenase channel of cyclooxygenase-2 Deposited 2012-03-06	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–604（604 aa） Fragment：UNP Residues 1-604 Chain B 1–604（604 aa） Fragment：UNP Residues 1-604	Mutation：N580A Mutation：N580A	LNL ALPHA-LINOLENIC ACID × 2 COH PROTOPORPHYRIN IX CONTAINING CO × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 2 BOG octyl beta-D-glucopyranoside × 1 EDO 1,2-ETHANEDIOL × 7 AKR ACRYLIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；296 K；23-34% Polyacrylic acid 5100, 100mM HEPES pH 7.5, 20mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 296K	Resolution 2.10 Å R-free 0.203
4FM5 X-ray structure of des-methylflurbiprofen bound to murine COX-2 Deposited 2012-06-15	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–604（604 aa） Fragment：Prostaglandin G/H synthase 2 Chain B 1–604（604 aa） Fragment：Prostaglandin G/H synthase 2	Not recorded	BOG octyl beta-D-glucopyranoside × 3 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 DF0 (2-fluorobiphenyl-4-yl)acetic acid × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；50 mM EPPS pH 8.0, 20~25% PEG MME 550, 80~120 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.81 Å R-free 0.290
4FM5 X-ray structure of des-methylflurbiprofen bound to murine COX-2 Deposited 2012-06-15	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 1–604（604 aa） Fragment：Prostaglandin G/H synthase 2 Chain D 1–604（604 aa） Fragment：Prostaglandin G/H synthase 2	Not recorded	BOG octyl beta-D-glucopyranoside × 3 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 DF0 (2-fluorobiphenyl-4-yl)acetic acid × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；50 mM EPPS pH 8.0, 20~25% PEG MME 550, 80~120 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.81 Å R-free 0.290
4M10 Crystal Structure of Murine Cyclooxygenase-2 Complex with Isoxicam Deposited 2013-08-02	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa） Fragment：UNP residues 18-604 Chain B 18–604（587 aa） Fragment：UNP residues 18-604	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 ICD 4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide × 2 BOG octyl beta-D-glucopyranoside × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；mCOX-2 protein reconstituted with a 2-fold molar excess of heme in phosphtate buffer, pH 6.7, 100 mM NaCl, 1.2% (w/v) -OG, and 0.1% NaN3, and 10-fold molar excess of inhibitors from 25 mM DMSO stocks were added to protein samples. Mixing 3 uL of the protein-inhibitor complex with 3 uL crystallization solution containing 50 mM EPPS, pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550 against reservoir solutions comprised of 50 mM EPPS pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.01 Å R-free 0.220
4M10 Crystal Structure of Murine Cyclooxygenase-2 Complex with Isoxicam Deposited 2013-08-02	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 18–604（587 aa） Fragment：UNP residues 18-604 Chain D 18–604（587 aa） Fragment：UNP residues 18-604	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 ICD 4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide × 2 BOG octyl beta-D-glucopyranoside × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；mCOX-2 protein reconstituted with a 2-fold molar excess of heme in phosphtate buffer, pH 6.7, 100 mM NaCl, 1.2% (w/v) -OG, and 0.1% NaN3, and 10-fold molar excess of inhibitors from 25 mM DMSO stocks were added to protein samples. Mixing 3 uL of the protein-inhibitor complex with 3 uL crystallization solution containing 50 mM EPPS, pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550 against reservoir solutions comprised of 50 mM EPPS pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.01 Å R-free 0.220
4M11 Crystal Structure of Murine Cyclooxygenase-2 Complex with Meloxicam Deposited 2013-08-02	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–569（552 aa） Fragment：UNP residues 18-569 Chain B 18–569（552 aa） Fragment：UNP residues 18-569	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 MXM 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide × 2 BOG octyl beta-D-glucopyranoside × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；mCOX-2 protein reconstituted with a 2-fold molar excess of heme in phosphtate buffer, pH 6.7, 100 mM NaCl, 1.2% (w/v) -OG, and 0.1% NaN3, and 10-fold molar excess of inhibitors from 25 mM DMSO stocks were added to protein samples. Mixing 3 uL of the protein-inhibitor complex with 3 uL crystallization solution containing 50 mM EPPS, pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550 against reservoir solutions comprised of 50 mM EPPS, pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.45 Å R-free 0.231
4M11 Crystal Structure of Murine Cyclooxygenase-2 Complex with Meloxicam Deposited 2013-08-02	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 18–569（552 aa） Fragment：UNP residues 18-569 Chain D 18–569（552 aa） Fragment：UNP residues 18-569	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 MXM 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide × 2 BOG octyl beta-D-glucopyranoside × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；mCOX-2 protein reconstituted with a 2-fold molar excess of heme in phosphtate buffer, pH 6.7, 100 mM NaCl, 1.2% (w/v) -OG, and 0.1% NaN3, and 10-fold molar excess of inhibitors from 25 mM DMSO stocks were added to protein samples. Mixing 3 uL of the protein-inhibitor complex with 3 uL crystallization solution containing 50 mM EPPS, pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550 against reservoir solutions comprised of 50 mM EPPS, pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.45 Å R-free 0.231
4OTJ The complex of murine cyclooxygenase-2 with a conjugate of indomefathin and podophyllotoxin, N-{(succinylpodophyllotoxinyl)but-4-yl}-2-{1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl}acetamide Deposited 2014-02-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa） Fragment：PROSTAGLANDIN G/H SYNTHASE 2 Chain B 18–604（587 aa） Fragment：PROSTAGLANDIN G/H SYNTHASE 2	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 IXP (5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4-{[4-({[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}amino)butyl]amino}-4-oxobutanoate × 2 BOG octyl beta-D-glucopyranoside × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；mCOX-2 protein reconstituted with a 2-fold molar excess of heme in phosphtate buffer, pH 6.7, 100 mM NaCl, 1.2% (w/v) -OG, and 0.1% NaN3, and 10-fold molar excess of inhibitors from 25 mM DMSO stocks were added to protein samples. Mixing 3 uL of the protein-inhibitor complex with 3 uL crystallization solution containing 50 mM EPPS, pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550 against reservoir solutions comprised of 50 mM EPPS pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.11 Å R-free 0.199
4OTJ The complex of murine cyclooxygenase-2 with a conjugate of indomefathin and podophyllotoxin, N-{(succinylpodophyllotoxinyl)but-4-yl}-2-{1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl}acetamide Deposited 2014-02-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 18–604（587 aa） Fragment：PROSTAGLANDIN G/H SYNTHASE 2 Chain D 18–604（587 aa） Fragment：PROSTAGLANDIN G/H SYNTHASE 2	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 IXP (5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4-{[4-({[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}amino)butyl]amino}-4-oxobutanoate × 2 BOG octyl beta-D-glucopyranoside × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；mCOX-2 protein reconstituted with a 2-fold molar excess of heme in phosphtate buffer, pH 6.7, 100 mM NaCl, 1.2% (w/v) -OG, and 0.1% NaN3, and 10-fold molar excess of inhibitors from 25 mM DMSO stocks were added to protein samples. Mixing 3 uL of the protein-inhibitor complex with 3 uL crystallization solution containing 50 mM EPPS, pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550 against reservoir solutions comprised of 50 mM EPPS pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.11 Å R-free 0.199
4OTY Crystal structure of lumiracoxib bound to the apo-mouse-cyclooxygenase-2 Deposited 2014-02-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa） Chain B 18–604（587 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 LUR {2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid × 2 BOG octyl beta-D-glucopyranoside × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；mCOX-2 protein reconstituted with a 2-fold molar excess of heme in phosphtate buffer, pH 6.7, 100 mM NaCl, 1.2% (w/v) -OG, and 0.1% NaN3, and 10-fold molar excess of inhibitors from 25 mM DMSO stocks were added to protein samples. Mixing 3 uL of the protein-inhibitor complex with 3 uL crystallization solution containing 50 mM EPPS, pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550 against reservoir solutions comprised of 50 mM EPPS pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.35 Å R-free 0.221
4PH9 The structure of Ibuprofen bound to cyclooxygenase-2 Deposited 2014-05-05	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 20–568（549 aa） Fragment：UNP residues 20-568 Chain B 20–568（549 aa） Fragment：UNP residues 20-568	Not recorded	IBP IBUPROFEN × 2 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 BOG octyl beta-D-glucopyranoside × 3 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3 AKR ACRYLIC ACID × 4 EDO 1,2-ETHANEDIOL × 13	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；296 K；23-34% PAA-5100, 100mM HEPES (pH 7.5), 20mM MgCl2, 0.6% BoG	Resolution 1.81 Å R-free 0.197
4RRW Crystal Structure of Apo Murine Cyclooxygenase-2 Deposited 2014-11-06	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa） Chain B 18–604（587 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 LUR {2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；50 mM EPPS pH 8.0, 20~25% PEG MME 550, 80~120 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.57 Å R-free 0.216
4RRW Crystal Structure of Apo Murine Cyclooxygenase-2 Deposited 2014-11-06	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 18–604（587 aa） Chain D 18–604（587 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 LUR {2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；50 mM EPPS pH 8.0, 20~25% PEG MME 550, 80~120 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.57 Å R-free 0.216
4RRX Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib Deposited 2014-11-06	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa） Chain B 18–604（587 aa）	Mutation：V89W Mutation：V89W	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 BOG octyl beta-D-glucopyranoside × 2 LUR {2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；50 mM EPPS pH 8.0, 20~25% PEG MME 550, 80~120 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.78 Å R-free 0.277
4RRY Crystal Structure of Apo Murine H90W Cyclooxygenase-2 Deposited 2014-11-06	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa） Chain B 18–604（587 aa）	Mutation：H90W Mutation：H90W	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 BOG octyl beta-D-glucopyranoside × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；50 mM EPPS pH 8.0, 20~25% PEG MME 550, 80~120 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.43 Å R-free 0.259
4RRY Crystal Structure of Apo Murine H90W Cyclooxygenase-2 Deposited 2014-11-06	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 18–604（587 aa） Chain D 18–604（587 aa）	Mutation：H90W Mutation：H90W	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 BOG octyl beta-D-glucopyranoside × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；50 mM EPPS pH 8.0, 20~25% PEG MME 550, 80~120 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.43 Å R-free 0.259
4RRZ Crystal Structure of Apo Murine H90W Cyclooxygenase-2 Complexed with Lumiracoxib Deposited 2014-11-06	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa） Chain B 18–604（587 aa）	Mutation：H90W Mutation：H90W	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 LUR {2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；50 mM EPPS pH 8.0, 20~25% PEG MME 550, 80~120 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.57 Å R-free 0.216
4RRZ Crystal Structure of Apo Murine H90W Cyclooxygenase-2 Complexed with Lumiracoxib Deposited 2014-11-06	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 18–604（587 aa） Chain D 18–604（587 aa）	Mutation：H90W Mutation：H90W	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 LUR {2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；50 mM EPPS pH 8.0, 20~25% PEG MME 550, 80~120 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.57 Å R-free 0.216
4RS0 Crystal Structure of Murine H90W Cyclooxygenase-2 Complexed with S-ibuprofen Deposited 2014-11-06	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa）	Mutation：H90W	BOG octyl beta-D-glucopyranoside × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 IBP IBUPROFEN × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；50 mM EPPS pH 8.0, 20~25% PEG MME 550, 80~120 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.81 Å R-free 0.198
4RUT crystal structure of murine cyclooxygenase-2 with 13-methyl-arachidonic Acid Deposited 2014-11-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa） Chain B 18–604（587 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 COH PROTOPORPHYRIN IX CONTAINING CO × 2 LM8 (5Z,8Z,11Z,13S,14Z)-13-methylicosa-5,8,11,14-tetraenoic acid × 2 BOG octyl beta-D-glucopyranoside × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；50 mM EPPS pH 8.0, 20~25% PEG MME 550, 80~120 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.16 Å R-free 0.224
4RUT crystal structure of murine cyclooxygenase-2 with 13-methyl-arachidonic Acid Deposited 2014-11-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 18–604（587 aa） Chain D 18–604（587 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 COH PROTOPORPHYRIN IX CONTAINING CO × 2 LM8 (5Z,8Z,11Z,13S,14Z)-13-methylicosa-5,8,11,14-tetraenoic acid × 2 BOG octyl beta-D-glucopyranoside × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；50 mM EPPS pH 8.0, 20~25% PEG MME 550, 80~120 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.16 Å R-free 0.224
4Z0L The murine cyclooxygenase-2 complexed with a nido-dicarbaborate-containing indomethacin derivative Deposited 2015-03-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa） Fragment：UNP residues 18-604 Chain B 18–604（587 aa） Fragment：UNP residues 18-604	Not recorded	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 4LA (R)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1H-indolyl]carbonyl}-7,8-dicarba-nido-dodeca-hydroundecaborate × 2 N1B (S)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1H-indolyl]carbonyl}-7,8-dicarba-nido-dodeca-hydroundecaborate × 2 BOG octyl beta-D-glucopyranoside × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；mCOX-2 protein reconstituted with a 2-fold molar excess of heme in phosphtate buffer, pH 6.7, 100 mM NaCl, 1.2% (w/v) -OG, and 0.1% NaN3, and 10-fold molar excess of inhibitors from 25 mM DMSO stocks were added to protein samples. Mixing 3 uL of the protein-inhibitor complex with 3 uL crystallization solution containing 50 mM EPPS, pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550 against reservoir solutions comprised of 50 mM EPPS pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550	Resolution 2.29 Å R-free 0.250
4Z0L The murine cyclooxygenase-2 complexed with a nido-dicarbaborate-containing indomethacin derivative Deposited 2015-03-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 18–604（587 aa） Fragment：UNP residues 18-604 Chain D 18–604（587 aa） Fragment：UNP residues 18-604	Not recorded	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 4LA (R)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1H-indolyl]carbonyl}-7,8-dicarba-nido-dodeca-hydroundecaborate × 2 N1B (S)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1H-indolyl]carbonyl}-7,8-dicarba-nido-dodeca-hydroundecaborate × 2 BOG octyl beta-D-glucopyranoside × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；mCOX-2 protein reconstituted with a 2-fold molar excess of heme in phosphtate buffer, pH 6.7, 100 mM NaCl, 1.2% (w/v) -OG, and 0.1% NaN3, and 10-fold molar excess of inhibitors from 25 mM DMSO stocks were added to protein samples. Mixing 3 uL of the protein-inhibitor complex with 3 uL crystallization solution containing 50 mM EPPS, pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550 against reservoir solutions comprised of 50 mM EPPS pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550	Resolution 2.29 Å R-free 0.250
5COX UNINHIBITED MOUSE CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) Deposited 1996-12-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa） Chain B 18–604（587 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 HEM PROTOPORPHYRIN IX CONTAINING FE × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 8；20 MM SODIUM PHOSPHATE, 100 MM NACL, 0.6% BETA-OCTYLGLUCOSIDE, 10 MG/ML PROTEIN MIXED WITH A RESERVOIR SOLUTION CONTAINING 20-34% MONOMETHYL PEG 550, 10-240 MGCL2, 50 MM EPPS PH 8.0 IN THE RATIO OF 1:1	Resolution 3.00 Å R-free 0.308
5COX UNINHIBITED MOUSE CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) Deposited 1996-12-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 18–604（587 aa） Chain D 18–604（587 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 HEM PROTOPORPHYRIN IX CONTAINING FE × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 8；20 MM SODIUM PHOSPHATE, 100 MM NACL, 0.6% BETA-OCTYLGLUCOSIDE, 10 MG/ML PROTEIN MIXED WITH A RESERVOIR SOLUTION CONTAINING 20-34% MONOMETHYL PEG 550, 10-240 MGCL2, 50 MM EPPS PH 8.0 IN THE RATIO OF 1:1	Resolution 3.00 Å R-free 0.308
5FDQ Murine COX-2 S530T mutant Deposited 2015-12-16	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 20–604（585 aa） Chain B 20–604（585 aa）	Mutation：S530T Mutation：S530T	COH PROTOPORPHYRIN IX CONTAINING CO × 2 AKR ACRYLIC ACID × 2 60A 2-[(2~{R})-2-(hydroxymethyloxy)propoxy]ethanol × 2 BOG octyl beta-D-glucopyranoside × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PAA-5100, HEPES(7.5), magnesium chloride, beta-octyl glucoside	Resolution 1.90 Å R-free 0.191
5JVY Crystal structure of S121P murine COX-2 mutant Deposited 2016-05-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 20–568（549 aa） Chain B 20–568（549 aa）	Mutation：S122P Mutation：S122P	COH PROTOPORPHYRIN IX CONTAINING CO × 2 BOG octyl beta-D-glucopyranoside × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 AKR ACRYLIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；296 K；23-34% PAA 5100, 100mM HEPES, 20mM MgCl2	Resolution 2.36 Å R-free 0.214
5JVZ Crystal structure of flurbiprofen bound to S121P murine COX-2 mutant Deposited 2016-05-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 20–569（550 aa） Chain B 20–569（550 aa）	Mutation：S122P Mutation：S122P	FLP FLURBIPROFEN × 2 BOG octyl beta-D-glucopyranoside × 2 COH PROTOPORPHYRIN IX CONTAINING CO × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 AKR ACRYLIC ACID × 4 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；296 K；23-34% PAA 5100, 100mM HEPES, 20mM MgCl2	Resolution 2.62 Å R-free 0.229
5JW1 Crystal structure of Celecoxib bound to S121P murine COX-2 mutant Deposited 2016-05-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 20–569（550 aa） Chain B 20–569（550 aa）	Mutation：S122P Mutation：S122P	COH PROTOPORPHYRIN IX CONTAINING CO × 2 CEL 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE × 2 BOG octyl beta-D-glucopyranoside × 1 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；296 K；23-34% PAA 5100, 100mM HEPES, 20mM MgCl2	Resolution 2.82 Å R-free 0.226
5W58 Crystal Complex of Cyclooxygenase-2: (S)-ARN-2508 (a dual COX and FAAH inhibitor) Deposited 2017-06-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 BOG octyl beta-D-glucopyranoside × 4 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 FF8 (2S)-2-{2-fluoro-3'-[(hexylcarbamoyl)oxy][1,1'-biphenyl]-4-yl}propanoic acid × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；COX-2 protein reconstituted with a 2-fold molar excess of heme in phosphtate buffer, pH 6.7, 100 mM NaCl, 1.2% (w/v) -OG, and 0.1% NaN3, and 10-fold molar excess of inhibitors from 25 mM DMSO stocks were added to protein samples. Mixing 3.5 uL of the protein-inhibitor complex with 3.5 uL crystallization solution containing 50 mM EPPS, pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550 against reservoir solutions comprised of 50 mM EPPS pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550	Resolution 2.27 Å R-free 0.189
6BL3 Crystal Complex of Cyclooxygenase-2 with indomethacin-butyldiamine-dansyl conjugate Deposited 2017-11-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa） Chain B 18–604（587 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 L7M 2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]acetamide × 2 BOG octyl beta-D-glucopyranoside × 3	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.7；291 K；mCOX-2 protein reconstituted with a 2-fold molar excess of heme in phosphtate buffer, pH 6.7, 100 mM NaCl, 1.2% (w/v) -OG, and 0.1% NaN3, and 10-fold molar excess of inhibitors from 25 mM DMSO stocks were added to protein samples. Mixing 3 uL of the protein-inhibitor complex with 3 uL crystallization solution containing 50 mM EPPS, pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550 against reservoir solutions comprised of 50 mM EPPS pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.22 Å R-free 0.229
6BL3 Crystal Complex of Cyclooxygenase-2 with indomethacin-butyldiamine-dansyl conjugate Deposited 2017-11-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 18–604（587 aa） Chain D 18–604（587 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 L7M 2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]acetamide × 2 BOG octyl beta-D-glucopyranoside × 3	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.7；291 K；mCOX-2 protein reconstituted with a 2-fold molar excess of heme in phosphtate buffer, pH 6.7, 100 mM NaCl, 1.2% (w/v) -OG, and 0.1% NaN3, and 10-fold molar excess of inhibitors from 25 mM DMSO stocks were added to protein samples. Mixing 3 uL of the protein-inhibitor complex with 3 uL crystallization solution containing 50 mM EPPS, pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550 against reservoir solutions comprised of 50 mM EPPS pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.22 Å R-free 0.229
6BL4 Crystal Complex of Cyclooxygenase-2 with indomethacin-ethylenediamine-dansyl conjugate Deposited 2017-11-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa） Chain B 18–604（587 aa）	Not recorded	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 DXS 2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide × 2 BOG octyl beta-D-glucopyranoside × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；291 K；mCOX-2 protein reconstituted with a 2-fold molar excess of heme in phosphtate buffer, pH 6.7, 100 mM NaCl, 1.2% (w/v) -OG, and 0.1% NaN3, and 10-fold molar excess of inhibitors from 25 mM DMSO stocks were added to protein samples. Mixing 3 uL of the protein-inhibitor complex with 3 uL crystallization solution containing 50 mM EPPS, pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550 against reservoir solutions comprised of 50 mM EPPS pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.22 Å R-free 0.220
6BL4 Crystal Complex of Cyclooxygenase-2 with indomethacin-ethylenediamine-dansyl conjugate Deposited 2017-11-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 18–604（587 aa） Chain D 18–604（587 aa）	Not recorded	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 DXS 2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide × 2 BOG octyl beta-D-glucopyranoside × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；291 K；mCOX-2 protein reconstituted with a 2-fold molar excess of heme in phosphtate buffer, pH 6.7, 100 mM NaCl, 1.2% (w/v) -OG, and 0.1% NaN3, and 10-fold molar excess of inhibitors from 25 mM DMSO stocks were added to protein samples. Mixing 3 uL of the protein-inhibitor complex with 3 uL crystallization solution containing 50 mM EPPS, pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550 against reservoir solutions comprised of 50 mM EPPS pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.22 Å R-free 0.220
6COX CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A SELECTIVE INHIBITOR, SC-558 IN I222 SPACE GROUP Deposited 1996-12-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa） Chain B 18–604（587 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 S58 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYLPYRAZOLE × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 8；20 MM SODIUM PHOSPHATE, 100 MM NACL, 0.6% BETA- OCTYLGLUCOSIDE, 10 MG/ML PROTEIN, 1MM INHIBITOR MIXED WITH A RESERVOIR SOLUTION CONTAINING 20-34% MONOMETHYL PEG 550, 10-240 MGCL2, 50 MM EPPS PH 8.0 IN THE RATIO OF 1:1	Resolution 2.80 Å R-free 0.309
6OFY Crystal Structure of Arachidonic Acid bound to V349I murine COX-2 Deposited 2019-04-01	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 20–568（549 aa） Chain B 20–568（549 aa）	Mutation：V350I Mutation：V350I	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 8 COH PROTOPORPHYRIN IX CONTAINING CO × 2 BOG octyl beta-D-glucopyranoside × 1 AKR ACRYLIC ACID × 1 ACD ARACHIDONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；296.15 K；Polyacrylic Acid 5100 HEPES, pH 7.5 magnesium chloride	Resolution 2.20 Å R-free 0.205
6V3R Crystal structure of murine cycloxygenase in complex with a harmaline analog, 4,9-dihydro-3H-pyrido[3,4-b]indole Deposited 2019-11-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–604（587 aa） Chain B 18–604（587 aa）	Not recorded	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 BOG octyl beta-D-glucopyranoside × 1 Y8A 9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；291 K；mCOX-2 protein reconstituted with a 2-fold molar excess of heme in phosphtate buffer, pH 6.7, 100 mM NaCl, 1.2% (w/v) -OG, and 0.1% NaN3, and 10-fold molar excess of inhibitors from 25 mM DMSO stocks were added to protein samples. Mixing 3 uL of the protein-inhibitor complex with 3 uL crystallization solution containing 50 mM EPPS, pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550 against reservoir solutions comprised of 50 mM EPPS pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.66 Å R-free 0.264
6V3R Crystal structure of murine cycloxygenase in complex with a harmaline analog, 4,9-dihydro-3H-pyrido[3,4-b]indole Deposited 2019-11-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric	Chain C 18–604（587 aa） Chain D 18–604（587 aa）	Not recorded	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 BOG octyl beta-D-glucopyranoside × 1 Y8A 9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；291 K；mCOX-2 protein reconstituted with a 2-fold molar excess of heme in phosphtate buffer, pH 6.7, 100 mM NaCl, 1.2% (w/v) -OG, and 0.1% NaN3, and 10-fold molar excess of inhibitors from 25 mM DMSO stocks were added to protein samples. Mixing 3 uL of the protein-inhibitor complex with 3 uL crystallization solution containing 50 mM EPPS, pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550 against reservoir solutions comprised of 50 mM EPPS pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.66 Å R-free 0.264
8ET0 Crystal Complex of murine Cyclooxygenase-2 with alpaca nanobody F9 Deposited 2022-10-15	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Other combination Heteromer；Protein × 4 PDB declaration: tetrameric	Chain A 18–604（587 aa） Chain B 18–604（587 aa）	Not recorded	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 IBP IBUPROFEN × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；0.1 M Tris-Cl pH 8.5, 40-75% (+/-)-2-Methyl-2,4-pentanediol	Resolution 2.15 Å R-free 0.214

47 other PDB entries and 70 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	PGH2_MOUSE
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–552； UniProt 18–569 Author chain B； PDBConstruct 1–552； UniProt 18–569

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	1cvu
Deposition date deposition_date	1999-08-24
Structure title title	CRYSTAL STRUCTURE OF ARACHIDONIC ACID BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2
Keywords keywords	COX-2, CYCLOOXYGENASE, PROSTAGLANDIN, ARACHIDONATE, ENDOPEROXIDE, OXIDOREDUCTASE-peptide complex; OXIDOREDUCTASE/peptide
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	32.25 Å
Radius of gyration Rg (electron density) rg_electron	31.35 Å
Forward intensity I(0) i0	254606000.00
Molecular weight molecular_weight	132360.0 kDa
Excluded volume excluded_volume	167300 Å³
Envelope volume envelope_volume	198590 Å³
Hydration-shell volume shell_volume	50566 Å³
Envelope diameter envelope_diameter	102.9 Å
Shell Rg shell_rg	40.19 Å
Envelope Rg envelope_rg	31.28 Å
Shape Rg shape_rg	31.32 Å
Total Rg total_rg	32.17 Å
Total atoms total_atoms	9329
Residues n_residues	1113
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	99.1 Å
Rg (real space) rg_real	32.09 Å
Rg uncertainty (real space) rg_real_error	0.51 Å
I(0) (real space) i0_real	2.5460e+08
I(0) uncertainty (real space) i0_real_error	3.5900e+06
Rg (reciprocal space) rg_reciprocal	32.16 Å
I(0) (reciprocal space) i0_reciprocal	254600000.0000
Solution quality estimate total_estimate	0.9011
Solution quality rating solution_quality	EXCELLENT a EXCELLENT solution
P(r) peaks n_peaks	1
Primary peak position r_peak_primary	38.4 Å
Skewness Skewness skewness	0.199
Kurtosis Kurtosis kurtosis	-0.487
Angular range angular_range	— – 0.2450 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	61650000.0000
Real-space data points n_real_points	50
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.942; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.988; Smooth: 0.898

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (8)

Entity 1 Entity 1 polymer

Description description	PROSTAGLANDIN H2 SYNTHASE-2
Molecular weight formula_weight	63416.4 kDa
EC 编号 ec_number	1.14.99.1
Mutation mutation	H207A (COX-1 NUMBERING)
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B
Atom count atom_count	10100

ANPCCSNPCQNRGECMSTGFDQYKCDCTRTGFYGENCTTPEFLTRIKLLLKPTPNTVHYILTHFKGVWNIVNNIPFLRSLIMKYVLTSRSYLIDSPPTYNVHYGYKSWEAFSNLSYYTRALPPVADDCPTPMGVKGNKELPDSKEVLEKVLLRREFIPDPQGSNMMFAFFAQHFTAQFFKTDHKRGPGFTRGLGHGVDLNHIYGETLDRQHKLRLFKDGKLKYQVIGGEVYPPTVKDTQVEMIYPPHIPENLQFAVGQEVFGLVPGLMMYATIWLREHQRVCDILKQEHPEWGDEQLFQTSKLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNQQFQYQNRIASEFNTLYHWHPLLPDTFNIEDQEYSFKQFLYNNSILLEHGLTQFVESFTRQIAGRVAGGRNVPIAVQAVAKASIDQSREMKYQSLNEYRKRFSLKPYTSFEELTGEKEMAAELKALYSDIDVMELYPALLVEKPRPDAIFGETMVELGAPFSLKGLMGNPICSPQYWKPSTFGGEVGFKIINTASIQSLICNNVKGCPFTSFNVQ

来源 Source

来源生物 organism	Mus musculus
通用名 common_name	house mouse
NCBI Class编号 ncbi_taxonomy_id	10090
宿主生物 host_organism	Spodoptera frugiperda

Entity 2 Entity 2 polymer

Description description	PROTEIN (9-MER)
Molecular weight formula_weight	907.0 kDa
Source method src_method	syn
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	F

TKTATINAS

Entity 3 Entity 3 branched

Description description	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Molecular weight formula_weight	424.4 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 4 Entity 4 branched

Description description	;alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose ;
Molecular weight formula_weight	748.7 kDa
Source method src_method	man
Copy count entity_count	2

Entity 5 Entity 5 non-polymer

Description description	2-acetamido-2-deoxy-beta-D-glucopyranose
Molecular weight formula_weight	221.2 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 6 Entity 6 non-polymer

Description description	octyl beta-D-glucopyranoside
Molecular weight formula_weight	292.4 kDa
Source method src_method	syn
Copy count entity_count	5

Entity 7 Entity 7 non-polymer

Description description	ARACHIDONIC ACID
Molecular weight formula_weight	304.5 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 8 Entity 8 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	771

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7. Fold Classification (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

Domain ID domain_id	d1cvua1
Class class	a — All alpha proteins
Fold Fold fold	a.93 — Heme-dependent peroxidases
Superfamily Superfamily superfamily	a.93.1 — Heme-dependent peroxidases
Family Family family	a.93.1.2 — Myeloperoxidase-like

Domain ID domain_id	d1cvua2
Class class	g — Small proteins
Fold Fold fold	g.3 — Knottins (small inhibitors, toxins, lectins)
Superfamily Superfamily superfamily	g.3.11 — EGF/Laminin
Family Family family	g.3.11.1 — EGF-type module

Domain ID domain_id	d1cvub1
Class class	a — All alpha proteins
Fold Fold fold	a.93 — Heme-dependent peroxidases
Superfamily Superfamily superfamily	a.93.1 — Heme-dependent peroxidases
Family Family family	a.93.1.2 — Myeloperoxidase-like

Domain ID domain_id	d1cvub2
Class class	g — Small proteins
Fold Fold fold	g.3 — Knottins (small inhibitors, toxins, lectins)
Superfamily Superfamily superfamily	g.3.11 — EGF/Laminin
Family Family family	g.3.11.1 — EGF-type module

CATH v4.4 (4 domains)

Domain ID domain_id	1cvuA01
Class class	2 — Mainly Beta
Architecture architecture	10 — Ribbon
Topology topology	25 — Laminin
Homologous superfamily homologous superfamily	10 — Laminin

Domain ID domain_id	1cvuA02
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	640 — Myeloperoxidase, subunit C
Homologous superfamily homologous superfamily	10 — Haem peroxidase domain superfamily, animal type

Domain ID domain_id	1cvuB01
Class class	2 — Mainly Beta
Architecture architecture	10 — Ribbon
Topology topology	25 — Laminin
Homologous superfamily homologous superfamily	10 — Laminin

Domain ID domain_id	1cvuB02
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	640 — Myeloperoxidase, subunit C
Homologous superfamily homologous superfamily	10 — Haem peroxidase domain superfamily, animal type

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8. Citations (2)

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Unit-cell length a length_a	181.036 Å
Unit-cell length b length_b	133.960 Å
Unit-cell length c length_c	124.834 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	16

Space group space_group	I 2 2 2
Space-group number int_tables_number	23
Crystal system crystal_system	—

Resolution resolution	2.400 Å
Low-resolution limit resolution_low	35.000 Å
R factor r_factor	—
R_work r_work	0.2040
R_free r_free	0.2350

fit	/app/data/saxs_computation/cv/1cvu/1cvu.fit
pddf	/app/data/pr_computation/cv/1cvu/1cvu.pr.out
profile	/app/data/saxs_computation/cv/1cvu/1cvu.dat

CRYSTAL STRUCTURE OF ARACHIDONIC ACID BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2

1. Protein Identity and Related Structures Protein Identity & Related Structures

PROSTAGLANDIN H2 SYNTHASE-2

State in the Current Structure

Other States of the Same Protein in the Database

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

2. Structure Basics 2. Structure Basics

3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

5. Crystallography and Experiment 5. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction

6. Entities and Polymers Entities & Polymers (8)

Entity 1 Entity 1 polymer

Polymer Polymer

来源 Source

Entity 2 Entity 2 polymer

Polymer Polymer

Entity 3 Entity 3 branched

Entity 4 Entity 4 branched

Entity 5 Entity 5 non-polymer

Entity 6 Entity 6 non-polymer

Entity 7 Entity 7 non-polymer

Entity 8 Entity 8 water

7. Fold Classification (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

CATH v4.4 (4 domains)

8. Citations (2)

9. Files and Curves (10)

Files (7)

Curves (3)