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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. 蛋白身份与相关结构 Protein Identity & Related Structures

Prostaglandin G/H synthase 2

Mus musculus

UniProt Q05769

当前结构中的状态

Assembly 聚集状态 构建体 突变与修饰 配体、离子与共同组分 实验方法与环境 结构质量
1 其他组合 同源多聚体 蛋白 × 2 其他聚合物 2 PDB 声明：dimeric（2） 与蛋白拷贝数一致 链 A； UniProt 18–604 链 B； UniProt 18–604 片段：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结晶条件：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 分辨率 2.11 Å R-free 0.199
2 其他组合 同源多聚体 蛋白 × 2 其他聚合物 2 PDB 声明：dimeric（2） 与蛋白拷贝数一致 链 C； UniProt 18–604 链 D； UniProt 18–604 片段：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结晶条件：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 分辨率 2.11 Å R-free 0.199

数据库中的同蛋白其他状态

以下每一行都是同一 UniProt 蛋白在另一个 PDB 条目中的 biological assembly， “相对当前条目”直接指出证据层面的不同；没有差异标签表示当前已读取字段一致。

其他 PDB 相对当前条目 4OTJ Assembly / 聚集状态 构建体 突变与修饰 配体、离子与非聚合物 实验方法与环境 结构质量
1CVU CRYSTAL STRUCTURE OF ARACHIDONIC ACID BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2 提交 1999-08-24 构建体不同 突变/修饰不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 异源复合物；蛋白 × 3 PDB 声明：trimeric
链 A 18–569（552 aa） 片段：PROSTAGLANDIN H2 SYNTHASE-2
链 B 18–569（552 aa） 片段：PROSTAGLANDIN H2 SYNTHASE-2
突变：H207A (COX-1 NUMBERING) 突变：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结晶条件 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
分辨率 2.40 Å R-free 0.235
1CX2 CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A SELECTIVE INHIBITOR, SC-558 提交 1996-12-17 构建体不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–604（587 aa）
链 B 18–604（587 aa）
未记录 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结晶条件 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
分辨率 3.00 Å R-free 0.218
1CX2 CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A SELECTIVE INHIBITOR, SC-558 提交 1996-12-17 构建体不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 18–604（587 aa）
链 D 18–604（587 aa）
未记录 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结晶条件 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
分辨率 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 提交 1999-11-11 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–569（552 aa）
链 B 18–569（552 aa）
未记录 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结晶条件 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
分辨率 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 提交 1999-11-11 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 18–569（552 aa）
链 D 18–569（552 aa）
未记录 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结晶条件 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
分辨率 3.00 Å R-free 0.324
1PXX CRYSTAL STRUCTURE OF DICLOFENAC BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2 提交 2003-07-07 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 1–604（604 aa）
链 B 1–604（604 aa）
未记录 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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；Monomethyl PEG 550, Magnesium Chloride, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K
分辨率 2.90 Å R-free 0.302
1PXX CRYSTAL STRUCTURE OF DICLOFENAC BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2 提交 2003-07-07 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 1–604（604 aa）
链 D 1–604（604 aa）
未记录 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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；Monomethyl PEG 550, Magnesium Chloride, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K
分辨率 2.90 Å R-free 0.302
3HS5 X-ray crystal structure of arachidonic acid bound to the cyclooxygenase channel of cyclooxygenase-2 提交 2009-06-10 构建体不同 突变/修饰不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 20–604（585 aa）
链 B 20–604（585 aa）
突变：N580A 突变：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结晶条件 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
分辨率 2.10 Å R-free 0.210
3HS6 X-ray crystal structure of eicosapentaenoic acid bound to the cyclooxygenase channel of cyclooxygenase-2 提交 2009-06-10 构建体不同 突变/修饰不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 20–604（585 aa）
链 B 20–604（585 aa）
突变：N580A 突变：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结晶条件 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
分辨率 2.40 Å R-free 0.223
3HS7 X-ray crystal structure of docosahexaenoic acid bound to the cyclooxygenase channel of cyclooxygenase-2 提交 2009-06-10 构建体不同 突变/修饰不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 20–604（585 aa）
链 B 20–604（585 aa）
突变：N580A 突变：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结晶条件 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
分辨率 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 提交 2009-11-18 构建体不同 突变/修饰不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 20–604（585 aa） 片段：UNP residues 20-604
链 B 20–604（585 aa） 片段：UNP residues 20-604
突变：L531F 突变：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结晶条件 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
分辨率 2.40 Å R-free 0.228
3LN0 Structure of compound 5c-S bound at the active site of COX-2 提交 2010-02-01 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–604（587 aa）
链 B 18–604（587 aa）
未记录 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结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP
分辨率 2.20 Å R-free 0.238
3LN0 Structure of compound 5c-S bound at the active site of COX-2 提交 2010-02-01 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 18–604（587 aa）
链 D 18–604（587 aa）
未记录 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结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP
分辨率 2.20 Å R-free 0.238
3LN1 Structure of celecoxib bound at the COX-2 active site 提交 2010-02-01 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–604（587 aa）
链 B 18–604（587 aa）
未记录 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结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP
分辨率 2.40 Å R-free 0.264
3LN1 Structure of celecoxib bound at the COX-2 active site 提交 2010-02-01 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 18–604（587 aa）
链 D 18–604（587 aa）
未记录 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结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP
分辨率 2.40 Å R-free 0.264
3MDL X-ray crystal structure of 1-arachidonoyl glycerol bound to the cyclooxygenase channel of cyclooxygenase-2 提交 2010-03-30 构建体不同 突变/修饰不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 20–599（580 aa） 片段：UNP residues 20 to 599
链 B 20–599（580 aa） 片段：UNP residues 20 to 599
突变：N580A 突变：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结晶条件 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
分辨率 2.20 Å R-free 0.215
3MQE Structure of SC-75416 bound at the COX-2 active site 提交 2010-04-28 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–604（587 aa） 片段：mCOX-2 c delta (UNP residues 18 to 604)
链 B 18–604（587 aa） 片段：mCOX-2 c delta (UNP residues 18 to 604)
未记录 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结晶条件 291 K；VAPOR DIFFUSION, HANGING DROP, temperature 291K
分辨率 2.80 Å R-free 0.290
3MQE Structure of SC-75416 bound at the COX-2 active site 提交 2010-04-28 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 18–604（587 aa） 片段：mCOX-2 c delta (UNP residues 18 to 604)
链 D 18–604（587 aa） 片段：mCOX-2 c delta (UNP residues 18 to 604)
未记录 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结晶条件 291 K；VAPOR DIFFUSION, HANGING DROP, temperature 291K
分辨率 2.80 Å R-free 0.290
3NTG Crystal structure of COX-2 with selective compound 23d-(R) 提交 2010-07-04 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–569（552 aa） 片段：mCOX-2 c delta (UNP residues 18 to 604)
链 B 18–569（552 aa） 片段：mCOX-2 c delta (UNP residues 18 to 604)
未记录 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结晶条件 291 K；VAPOR DIFFUSION, HANGING DROP, temperature 291K
分辨率 2.19 Å R-free 0.255
3NTG Crystal structure of COX-2 with selective compound 23d-(R) 提交 2010-07-04 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 18–569（552 aa） 片段：mCOX-2 c delta (UNP residues 18 to 604)
链 D 18–569（552 aa） 片段：mCOX-2 c delta (UNP residues 18 to 604)
未记录 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结晶条件 291 K；VAPOR DIFFUSION, HANGING DROP, temperature 291K
分辨率 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 提交 2010-08-26 构建体不同 突变/修饰不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 20–604（585 aa）
链 B 20–604（585 aa）
突变：R513H 突变：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结晶条件 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
分辨率 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 提交 2010-08-26 构建体不同 突变/修饰不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 20–604（585 aa）
链 B 20–604（585 aa）
突变：R513H 突变：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结晶条件 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
分辨率 2.35 Å R-free 0.214
3PGH CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A NON-SELECTIVE INHIBITOR, FLURBIPROFEN 提交 1996-12-18 构建体不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–604（587 aa）
链 B 18–604（587 aa）
未记录 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 FLP FLURBIPROFEN × 2 X-RAY DIFFRACTION
X-ray结晶条件 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
分辨率 2.50 Å R-free 0.316
3PGH CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A NON-SELECTIVE INHIBITOR, FLURBIPROFEN 提交 1996-12-18 构建体不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 18–604（587 aa）
链 D 18–604（587 aa）
未记录 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 FLP FLURBIPROFEN × 2 X-RAY DIFFRACTION
X-ray结晶条件 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
分辨率 2.50 Å R-free 0.316
3Q7D Structure of (R)-naproxen bound to mCOX-2. 提交 2011-01-04 构建体不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–604（587 aa）
链 B 18–604（587 aa）
未记录 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结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP
分辨率 2.40 Å R-free 0.233
3QH0 X-ray crystal structure of palmitic acid bound to the cyclooxygenase channel of cyclooxygenase-2 提交 2011-01-25 构建体不同 突变/修饰不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 1–604（604 aa） 片段：UNP Residue 1-608
链 B 1–604（604 aa） 片段：UNP Residue 1-608
突变：N580A 突变：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结晶条件 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
分辨率 2.10 Å R-free 0.199
3QMO X-ray crystal structure of NS-398 bound to the cyclooxygenase channel of cyclooxygenase-2 提交 2011-02-04 构建体不同 突变/修饰不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 1–604（604 aa）
链 B 1–604（604 aa）
突变：N580A 突变：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结晶条件 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
分辨率 3.00 Å R-free 0.225
3RR3 Structure of (R)-flurbiprofen bound to mCOX-2 提交 2011-04-28 构建体不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–577（560 aa）
链 B 18–577（560 aa）
未记录 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 未提供已读取条件 分辨率 2.84 Å R-free 0.244
3RR3 Structure of (R)-flurbiprofen bound to mCOX-2 提交 2011-04-28 构建体不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 18–577（560 aa）
链 D 18–577（560 aa）
未记录 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 未提供已读取条件 分辨率 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 提交 2011-09-27 构建体不同 突变/修饰不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 19–604（586 aa） 片段：UNP RESIDUES 19-604
链 B 19–604（586 aa） 片段：UNP RESIDUES 19-604
突变：N580A, G533V 突变：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结晶条件 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
分辨率 2.15 Å R-free 0.210
4COX CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A NON-SELECTIVE INHIBITOR, INDOMETHACIN 提交 1996-12-18 构建体不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–604（587 aa）
链 B 18–604（587 aa）
未记录 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 IMN INDOMETHACIN × 2 X-RAY DIFFRACTION
X-ray结晶条件 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
分辨率 2.90 Å R-free 0.309
4COX CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A NON-SELECTIVE INHIBITOR, INDOMETHACIN 提交 1996-12-18 构建体不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 18–604（587 aa）
链 D 18–604（587 aa）
未记录 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 IMN INDOMETHACIN × 2 X-RAY DIFFRACTION
X-ray结晶条件 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
分辨率 2.90 Å R-free 0.309
4E1G X-ray crystal structure of alpha-linolenic acid bound to the cyclooxygenase channel of cyclooxygenase-2 提交 2012-03-06 构建体不同 突变/修饰不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 1–604（604 aa） 片段：UNP Residues 1-604
链 B 1–604（604 aa） 片段：UNP Residues 1-604
突变：N580A 突变：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结晶条件 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
分辨率 2.10 Å R-free 0.203
4FM5 X-ray structure of des-methylflurbiprofen bound to murine COX-2 提交 2012-06-15 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 1–604（604 aa） 片段：Prostaglandin G/H synthase 2
链 B 1–604（604 aa） 片段：Prostaglandin G/H synthase 2
未记录 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结晶条件 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
分辨率 2.81 Å R-free 0.290
4FM5 X-ray structure of des-methylflurbiprofen bound to murine COX-2 提交 2012-06-15 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 1–604（604 aa） 片段：Prostaglandin G/H synthase 2
链 D 1–604（604 aa） 片段：Prostaglandin G/H synthase 2
未记录 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结晶条件 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
分辨率 2.81 Å R-free 0.290
4M10 Crystal Structure of Murine Cyclooxygenase-2 Complex with Isoxicam 提交 2013-08-02 构建体不同 配体/离子不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–604（587 aa） 片段：UNP residues 18-604
链 B 18–604（587 aa） 片段：UNP residues 18-604
未记录 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结晶条件 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
分辨率 2.01 Å R-free 0.220
4M10 Crystal Structure of Murine Cyclooxygenase-2 Complex with Isoxicam 提交 2013-08-02 构建体不同 配体/离子不同 结构质量不同 Assembly 2 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 18–604（587 aa） 片段：UNP residues 18-604
链 D 18–604（587 aa） 片段：UNP residues 18-604
未记录 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结晶条件 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
分辨率 2.01 Å R-free 0.220
4M11 Crystal Structure of Murine Cyclooxygenase-2 Complex with Meloxicam 提交 2013-08-02 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–569（552 aa） 片段：UNP residues 18-569
链 B 18–569（552 aa） 片段：UNP residues 18-569
未记录 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结晶条件 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
分辨率 2.45 Å R-free 0.231
4M11 Crystal Structure of Murine Cyclooxygenase-2 Complex with Meloxicam 提交 2013-08-02 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 18–569（552 aa） 片段：UNP residues 18-569
链 D 18–569（552 aa） 片段：UNP residues 18-569
未记录 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结晶条件 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
分辨率 2.45 Å R-free 0.231
4OTY Crystal structure of lumiracoxib bound to the apo-mouse-cyclooxygenase-2 提交 2014-02-14 构建体不同 配体/离子不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–604（587 aa）
链 B 18–604（587 aa）
未记录 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结晶条件 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
分辨率 2.35 Å R-free 0.221
4PH9 The structure of Ibuprofen bound to cyclooxygenase-2 提交 2014-05-05 构建体不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 20–568（549 aa） 片段：UNP residues 20-568
链 B 20–568（549 aa） 片段：UNP residues 20-568
未记录 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结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；296 K；23-34% PAA-5100, 100mM HEPES (pH 7.5), 20mM MgCl2, 0.6% BoG
分辨率 1.81 Å R-free 0.197
4RRW Crystal Structure of Apo Murine Cyclooxygenase-2 提交 2014-11-06 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–604（587 aa）
链 B 18–604（587 aa）
未记录 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结晶条件 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
分辨率 2.57 Å R-free 0.216
4RRW Crystal Structure of Apo Murine Cyclooxygenase-2 提交 2014-11-06 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 18–604（587 aa）
链 D 18–604（587 aa）
未记录 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结晶条件 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
分辨率 2.57 Å R-free 0.216
4RRX Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib 提交 2014-11-06 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–604（587 aa）
链 B 18–604（587 aa）
突变：V89W 突变：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结晶条件 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
分辨率 2.78 Å R-free 0.277
4RRY Crystal Structure of Apo Murine H90W Cyclooxygenase-2 提交 2014-11-06 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–604（587 aa）
链 B 18–604（587 aa）
突变：H90W 突变：H90W NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 BOG octyl beta-D-glucopyranoside × 3 X-RAY DIFFRACTION
X-ray结晶条件 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
分辨率 2.43 Å R-free 0.259
4RRY Crystal Structure of Apo Murine H90W Cyclooxygenase-2 提交 2014-11-06 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 18–604（587 aa）
链 D 18–604（587 aa）
突变：H90W 突变：H90W NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 BOG octyl beta-D-glucopyranoside × 3 X-RAY DIFFRACTION
X-ray结晶条件 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
分辨率 2.43 Å R-free 0.259
4RRZ Crystal Structure of Apo Murine H90W Cyclooxygenase-2 Complexed with Lumiracoxib 提交 2014-11-06 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–604（587 aa）
链 B 18–604（587 aa）
突变：H90W 突变：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结晶条件 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
分辨率 2.57 Å R-free 0.216
4RRZ Crystal Structure of Apo Murine H90W Cyclooxygenase-2 Complexed with Lumiracoxib 提交 2014-11-06 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 18–604（587 aa）
链 D 18–604（587 aa）
突变：H90W 突变：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结晶条件 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
分辨率 2.57 Å R-free 0.216
4RS0 Crystal Structure of Murine H90W Cyclooxygenase-2 Complexed with S-ibuprofen 提交 2014-11-06 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–604（587 aa）
突变：H90W BOG octyl beta-D-glucopyranoside × 2 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 IBP IBUPROFEN × 2 X-RAY DIFFRACTION
X-ray结晶条件 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
分辨率 2.81 Å R-free 0.198
4RUT crystal structure of murine cyclooxygenase-2 with 13-methyl-arachidonic Acid 提交 2014-11-21 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–604（587 aa）
链 B 18–604（587 aa）
未记录 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结晶条件 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
分辨率 2.16 Å R-free 0.224
4RUT crystal structure of murine cyclooxygenase-2 with 13-methyl-arachidonic Acid 提交 2014-11-21 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 18–604（587 aa）
链 D 18–604（587 aa）
未记录 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结晶条件 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
分辨率 2.16 Å R-free 0.224
4Z0L The murine cyclooxygenase-2 complexed with a nido-dicarbaborate-containing indomethacin derivative 提交 2015-03-26 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–604（587 aa） 片段：UNP residues 18-604
链 B 18–604（587 aa） 片段：UNP residues 18-604
未记录 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结晶条件 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
分辨率 2.29 Å R-free 0.250
4Z0L The murine cyclooxygenase-2 complexed with a nido-dicarbaborate-containing indomethacin derivative 提交 2015-03-26 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 18–604（587 aa） 片段：UNP residues 18-604
链 D 18–604（587 aa） 片段：UNP residues 18-604
未记录 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结晶条件 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
分辨率 2.29 Å R-free 0.250
5COX UNINHIBITED MOUSE CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) 提交 1996-12-18 构建体不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–604（587 aa）
链 B 18–604（587 aa）
未记录 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 X-RAY DIFFRACTION
X-ray结晶条件 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
分辨率 3.00 Å R-free 0.308
5COX UNINHIBITED MOUSE CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) 提交 1996-12-18 构建体不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 18–604（587 aa）
链 D 18–604（587 aa）
未记录 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 6 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 X-RAY DIFFRACTION
X-ray结晶条件 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
分辨率 3.00 Å R-free 0.308
5FDQ Murine COX-2 S530T mutant 提交 2015-12-16 构建体不同 突变/修饰不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 20–604（585 aa）
链 B 20–604（585 aa）
突变：S530T 突变：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结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；PAA-5100, HEPES(7.5), magnesium chloride, beta-octyl glucoside
分辨率 1.90 Å R-free 0.191
5JVY Crystal structure of S121P murine COX-2 mutant 提交 2016-05-11 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 20–568（549 aa）
链 B 20–568（549 aa）
突变：S122P 突变：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结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；296 K；23-34% PAA 5100, 100mM HEPES, 20mM MgCl2
分辨率 2.36 Å R-free 0.214
5JVZ Crystal structure of flurbiprofen bound to S121P murine COX-2 mutant 提交 2016-05-11 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 20–569（550 aa）
链 B 20–569（550 aa）
突变：S122P 突变：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结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；296 K；23-34% PAA 5100, 100mM HEPES, 20mM MgCl2
分辨率 2.62 Å R-free 0.229
5JW1 Crystal structure of Celecoxib bound to S121P murine COX-2 mutant 提交 2016-05-11 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 20–569（550 aa）
链 B 20–569（550 aa）
突变：S122P 突变：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结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；296 K；23-34% PAA 5100, 100mM HEPES, 20mM MgCl2
分辨率 2.82 Å R-free 0.226
5W58 Crystal Complex of Cyclooxygenase-2: (S)-ARN-2508 (a dual COX and FAAH inhibitor) 提交 2017-06-14 构建体不同 突变/修饰不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–604（587 aa）
未记录 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结晶条件 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
分辨率 2.27 Å R-free 0.189
6BL3 Crystal Complex of Cyclooxygenase-2 with indomethacin-butyldiamine-dansyl conjugate 提交 2017-11-09 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–604（587 aa）
链 B 18–604（587 aa）
未记录 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结晶条件 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
分辨率 2.22 Å R-free 0.229
6BL3 Crystal Complex of Cyclooxygenase-2 with indomethacin-butyldiamine-dansyl conjugate 提交 2017-11-09 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 18–604（587 aa）
链 D 18–604（587 aa）
未记录 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结晶条件 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
分辨率 2.22 Å R-free 0.229
6BL4 Crystal Complex of Cyclooxygenase-2 with indomethacin-ethylenediamine-dansyl conjugate 提交 2017-11-09 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–604（587 aa）
链 B 18–604（587 aa）
未记录 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结晶条件 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
分辨率 2.22 Å R-free 0.220
6BL4 Crystal Complex of Cyclooxygenase-2 with indomethacin-ethylenediamine-dansyl conjugate 提交 2017-11-09 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 18–604（587 aa）
链 D 18–604（587 aa）
未记录 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结晶条件 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
分辨率 2.22 Å R-free 0.220
6COX CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A SELECTIVE INHIBITOR, SC-558 IN I222 SPACE GROUP 提交 1996-12-18 构建体不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–604（587 aa）
链 B 18–604（587 aa）
未记录 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结晶条件 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
分辨率 2.80 Å R-free 0.309
6OFY Crystal Structure of Arachidonic Acid bound to V349I murine COX-2 提交 2019-04-01 构建体不同 突变/修饰不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 蛋白同源多聚体 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 20–568（549 aa）
链 B 20–568（549 aa）
突变：V350I 突变：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结晶条件 VAPOR DIFFUSION, SITTING DROP；296.15 K；Polyacrylic Acid 5100 HEPES, pH 7.5 magnesium chloride
分辨率 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 提交 2019-11-26 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 A 18–604（587 aa）
链 B 18–604（587 aa）
未记录 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结晶条件 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
分辨率 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 提交 2019-11-26 构建体不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 2 其他组合 同源多聚体；蛋白 × 2 PDB 声明：dimeric
链 C 18–604（587 aa）
链 D 18–604（587 aa）
未记录 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结晶条件 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
分辨率 2.66 Å R-free 0.264
8ET0 Crystal Complex of murine Cyclooxygenase-2 with alpaca nanobody F9 提交 2022-10-15 构建体不同 聚集状态不同 配体/离子不同 实验环境不同 结构质量不同 Assembly 1 其他组合 异源复合物；蛋白 × 4 PDB 声明：tetrameric
链 A 18–604（587 aa）
链 B 18–604（587 aa）
未记录 NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 4 IBP IBUPROFEN × 2 X-RAY DIFFRACTION
X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；0.1 M Tris-Cl pH 8.5, 40-75% (+/-)-2-Methyl-2,4-pentanediol
分辨率 2.15 Å R-free 0.214

共 47 个其他 PDB 条目、69 个 assembly。 打开独立比较页并筛选聚集状态

查看构建体与数据证据
UniProt名称 PGH2_MOUSE
Isoform —
PDB实体 1
链与序列区间 作者链 A； PDB构建体 1–587； UniProt 18–604 作者链 B； PDB构建体 1–587； UniProt 18–604 作者链 C； PDB构建体 1–587； UniProt 18–604 作者链 D； PDB构建体 1–587； UniProt 18–604

页面优先展示蛋白身份、当前 assembly、共同组分、聚集状态和跨 PDB 结构链接。 链映射与序列区间收在“数据证据”中；数据库内部编号、导入时间和 assembly 操作表达式仅用于维护，因此不在读者页面展示。

SAXS 散射曲线 SAXS Profile

SAXS profile for 4otj

P(r) 距离分布 P(r) Distribution

P(r) distribution for 4otj
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2. 结构基本信息 2. Structure Basics

条目编号 entry_id4otj
沉积日期 deposition_date2014-02-13
结构标题 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
关键词 keywordsOXIDOREDUCTASE, NSAIDs, GLYCOSYLATION, Membrane, Oxidoreductase-Oxidoreductase inhibitor complex; Oxidoreductase/Oxidoreductase inhibitor
实验方法 methodX-RAY DIFFRACTION
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3. SAXS 参数 (CRYSOL 理论计算) 3. SAXS Parameters (CRYSOL)

回转半径 Rg (Guinier) rg_guinier45.00 Å
回转半径 Rg (电子) rg_electron44.75 Å
零角强度 I(0) i0945825000.00
分子量 molecular_weight263380.0 kDa
排除体积 excluded_volume332180 ų
包络体积 envelope_volume421640 ų
水化壳体积 shell_volume76688 ų
包络直径 envelope_diameter150.7 Å
壳层 Rg shell_rg51.36 Å
包络 Rg envelope_rg43.87 Å
形状 Rg shape_rg44.73 Å
总 Rg total_rg45.10 Å
总原子数 total_atoms18578
残基数 n_residues2202
球谐函数阶数 n_harmonics20
q 范围 q_range— – 0.5000 Å−1
数据点数 n_points101
壳层类型 shell_typedirectional
溶剂电子密度 solvent_density0.3340 e/ų
壳层衬度 contrast_shell0.0300 e/ų
CRYSOL 版本 crysol_version4.1.3
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4. P(r) 距离分布 (GNOM 反演) 4. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax149.5 Å
Rg (实空间) rg_real44.96 Å
Rg 误差 (实空间) rg_real_error1.13 Å
I(0) (实空间) i0_real9.4580e+08
I(0) 误差 (实空间) i0_real_error1.8290e+07
Rg (倒空间) rg_reciprocal45.00 Å
I(0) (倒空间) i0_reciprocal945900000.0000
解质量估计 total_estimate0.8904
解质量评级 solution_quality GOOD a GOOD solution
P(r) 峰数 n_peaks0
主峰位置 r_peak_primary— Å
偏度 Skewness skewness0.258
峰度 Kurtosis kurtosis-0.570
角度范围 angular_range— – 0.1750 Å−1
当前正则化参数 α current_alpha0.0000
最高正则化参数 α highest_alpha194200000.0000
实空间数据点数 n_real_points36
GNOM 版本 gnom_version4.1.3
质量判据 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. 晶体学与实验 5. Crystallography & Experiment

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6. 实体与聚合物信息 Entities & Polymers (7)

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7. 折叠分类 (SCOP + CATH) 8 domains

CATH v4.4 (8 domains)

结构域编号 domain_id4otjA01
类 Class class2 — Mainly Beta
架构 Architecture architecture10 — Ribbon
拓扑 Topology topology25 — Laminin
同源超家族 H-superfamily homologous superfamily10 — Laminin
结构域编号 domain_id4otjA02
类 Class class1 — Mainly Alpha
架构 Architecture architecture10 — Orthogonal Bundle
拓扑 Topology topology640 — Myeloperoxidase, subunit C
同源超家族 H-superfamily homologous superfamily10 — Haem peroxidase domain superfamily, animal type
结构域编号 domain_id4otjB01
类 Class class2 — Mainly Beta
架构 Architecture architecture10 — Ribbon
拓扑 Topology topology25 — Laminin
同源超家族 H-superfamily homologous superfamily10 — Laminin
结构域编号 domain_id4otjB02
类 Class class1 — Mainly Alpha
架构 Architecture architecture10 — Orthogonal Bundle
拓扑 Topology topology640 — Myeloperoxidase, subunit C
同源超家族 H-superfamily homologous superfamily10 — Haem peroxidase domain superfamily, animal type
结构域编号 domain_id4otjC01
类 Class class2 — Mainly Beta
架构 Architecture architecture10 — Ribbon
拓扑 Topology topology25 — Laminin
同源超家族 H-superfamily homologous superfamily10 — Laminin
结构域编号 domain_id4otjC02
类 Class class1 — Mainly Alpha
架构 Architecture architecture10 — Orthogonal Bundle
拓扑 Topology topology640 — Myeloperoxidase, subunit C
同源超家族 H-superfamily homologous superfamily10 — Haem peroxidase domain superfamily, animal type
结构域编号 domain_id4otjD01
类 Class class2 — Mainly Beta
架构 Architecture architecture10 — Ribbon
拓扑 Topology topology25 — Laminin
同源超家族 H-superfamily homologous superfamily10 — Laminin
结构域编号 domain_id4otjD02
类 Class class1 — Mainly Alpha
架构 Architecture architecture10 — Orthogonal Bundle
拓扑 Topology topology640 — Myeloperoxidase, subunit C
同源超家族 H-superfamily homologous superfamily10 — Haem peroxidase domain superfamily, animal type
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8. 引用文献 (1)

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9. 文件与曲线 (10)