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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

Method: X-RAY DIFFRACTION Dmax: 149.5 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Prostaglandin G/H synthase 2

Mus musculus

UniProt Q05769

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 Homooligomer Protein × 2 其他Polymer 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain A； UniProt 18–604 Chain B； UniProt 18–604 Fragment：PROSTAGLANDIN G/H SYNTHASE 2 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 × 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
2 Other combination Homooligomer Protein × 2 其他Polymer 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain C； UniProt 18–604 Chain D； UniProt 18–604 Fragment：PROSTAGLANDIN G/H SYNTHASE 2 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 × 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

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 4OTJ Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1CVU CRYSTAL STRUCTURE OF ARACHIDONIC ACID BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2 Deposited 1999-08-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Other combination Heteromer；Protein × 3 PDB declaration: trimeric
Chain A 18–569（552 aa） Fragment：PROSTAGLANDIN H2 SYNTHASE-2
Chain B 18–569（552 aa） Fragment：PROSTAGLANDIN H2 SYNTHASE-2
Mutation：H207A (COX-1 NUMBERING) Mutation：H207A (COX-1 NUMBERING) 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
1CX2 CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A SELECTIVE INHIBITOR, SC-558 Deposited 1996-12-17 Different construct 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 ligand/ion 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 ligand/ion 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 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 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
4OTY Crystal structure of lumiracoxib bound to the apo-mouse-cyclooxygenase-2 Deposited 2014-02-14 Different construct Different ligand/ion 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 69 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 1–587； UniProt 18–604 Author chain B； PDBConstruct 1–587； UniProt 18–604 Author chain C； PDBConstruct 1–587； UniProt 18–604 Author chain D； PDBConstruct 1–587； UniProt 18–604

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

SAXS profile for 4otj

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 4otj
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2. Structure Basics 2. Structure Basics

Entry ID entry_id4otj
Deposition date deposition_date2014-02-13
Structure title titleThe 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
Keywords keywordsOXIDOREDUCTASE, NSAIDs, GLYCOSYLATION, Membrane, Oxidoreductase-Oxidoreductase inhibitor complex; Oxidoreductase/Oxidoreductase inhibitor
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier45.00 Å
Radius of gyration Rg (electron density) rg_electron44.75 Å
Forward intensity I(0) i0945825000.00
Molecular weight molecular_weight263380.0 kDa
Excluded volume excluded_volume332180 ų
Envelope volume envelope_volume421640 ų
Hydration-shell volume shell_volume76688 ų
Envelope diameter envelope_diameter150.7 Å
Shell Rg shell_rg51.36 Å
Envelope Rg envelope_rg43.87 Å
Shape Rg shape_rg44.73 Å
Total Rg total_rg45.10 Å
Total atoms total_atoms18578
Residues n_residues2202
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax149.5 Å
Rg (real space) rg_real44.96 Å
Rg uncertainty (real space) rg_real_error1.13 Å
I(0) (real space) i0_real9.4580e+08
I(0) uncertainty (real space) i0_real_error1.8290e+07
Rg (reciprocal space) rg_reciprocal45.00 Å
I(0) (reciprocal space) i0_reciprocal945900000.0000
Solution quality estimate total_estimate0.8904
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks0
Primary peak position r_peak_primary— Å
Skewness Skewness skewness0.258
Kurtosis Kurtosis kurtosis-0.570
Angular range angular_range— – 0.1750 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha194200000.0000
Real-space data points n_real_points36
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.898; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.986; Smooth: 0.890
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (7)

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7. Fold Classification (SCOP + CATH) 8 domains

CATH v4.4 (8 domains)

Domain ID domain_id4otjA01
Class class2 — Mainly Beta
Architecture architecture10 — Ribbon
Topology topology25 — Laminin
Homologous superfamily homologous superfamily10 — Laminin
Domain ID domain_id4otjA02
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology640 — Myeloperoxidase, subunit C
Homologous superfamily homologous superfamily10 — Haem peroxidase domain superfamily, animal type
Domain ID domain_id4otjB01
Class class2 — Mainly Beta
Architecture architecture10 — Ribbon
Topology topology25 — Laminin
Homologous superfamily homologous superfamily10 — Laminin
Domain ID domain_id4otjB02
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology640 — Myeloperoxidase, subunit C
Homologous superfamily homologous superfamily10 — Haem peroxidase domain superfamily, animal type
Domain ID domain_id4otjC01
Class class2 — Mainly Beta
Architecture architecture10 — Ribbon
Topology topology25 — Laminin
Homologous superfamily homologous superfamily10 — Laminin
Domain ID domain_id4otjC02
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology640 — Myeloperoxidase, subunit C
Homologous superfamily homologous superfamily10 — Haem peroxidase domain superfamily, animal type
Domain ID domain_id4otjD01
Class class2 — Mainly Beta
Architecture architecture10 — Ribbon
Topology topology25 — Laminin
Homologous superfamily homologous superfamily10 — Laminin
Domain ID domain_id4otjD02
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology640 — Myeloperoxidase, subunit C
Homologous superfamily homologous superfamily10 — Haem peroxidase domain superfamily, animal type
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8. Citations (1)

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9. Files and Curves (10)