Current Protein Identity：Q05769
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Difference tags compare only the current result set; every original PDB and assembly record remains separate.
Related-Structure Differences
Each row represents one biological assembly in one PDB entry; multiple monomers of the same protein are listed separately.
| PDB Entry | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Experimental Method | Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1CVU CRYSTAL STRUCTURE OF ARACHIDONIC ACID BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2 Deposited 1999-08-24 | Assembly 1 Other combination Heteromer；Protein × 3 PDB declaration: trimeric（3） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Other combination Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Other combination Heteromer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
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 |