6gpx

CRYSTAL STRUCTURE OF CCR2A IN COMPLEX WITH MK-0812

Method: X-RAY DIFFRACTION D_max: 92.5 Å Quality: EXCELLENT

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

C-C chemokine receptor type 2,Rubredoxin,C-C chemokine receptor type 2

Homo sapiens

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	信息不足单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 A； UniProt 1–54	片段：;RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235 ;	ZN ZINC ION × 1 OLA OLEIC ACID × 11 F7N [(3~{S},4~{S})-3-methoxyoxan-4-yl]-[(1~{R},3~{S})-3-propan-2-yl-3-[[3-(trifluoromethyl)-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]carbonyl]cyclopentyl]azanium × 1	X-RAY DIFFRACTION X-ray结晶条件：LIPIDIC CUBIC PHASE；pH 6.5；293 K；protein was concentrated to 20-25 mg/ml and reconstituted into LCP by mixing with 90% monoolein/10% cholesterol at a 40:60 (w:w) protein:lipid ratio. LCP crystallization were set up using the IMISX in-situ crystallization plate. 40nl of LCP bolus were dispensed using the Mosquito LCP robot (TTP Labtech) and overlaid with 800 nl of precipitant solution. Crystals were obtained in 0.1 M bis-tris propane pH 6.5, 0.2 M potassium nitrate, 39% (v/v) PEG400, 3% (v/v) 1,2-propanediol	分辨率 2.70 Å R-free 0.243
2	信息不足单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 B； UniProt 1–54	片段：;RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235 ;	OLA OLEIC ACID × 3 F7N [(3~{S},4~{S})-3-methoxyoxan-4-yl]-[(1~{R},3~{S})-3-propan-2-yl-3-[[3-(trifluoromethyl)-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]carbonyl]cyclopentyl]azanium × 1	X-RAY DIFFRACTION X-ray结晶条件：LIPIDIC CUBIC PHASE；pH 6.5；293 K；protein was concentrated to 20-25 mg/ml and reconstituted into LCP by mixing with 90% monoolein/10% cholesterol at a 40:60 (w:w) protein:lipid ratio. LCP crystallization were set up using the IMISX in-situ crystallization plate. 40nl of LCP bolus were dispensed using the Mosquito LCP robot (TTP Labtech) and overlaid with 800 nl of precipitant solution. Crystals were obtained in 0.1 M bis-tris propane pH 6.5, 0.2 M potassium nitrate, 39% (v/v) PEG400, 3% (v/v) 1,2-propanediol	分辨率 2.70 Å R-free 0.243

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 6GPX	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
1B13 CLOSTRIDIUM PASTEURIANUM RUBREDOXIN G10A MUTANT 提交 1998-11-26	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	突变：G10A	FE FE (III) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 4.6；PROTEIN WAS CRYSTALLISED FROM 50-60% SATURATED AMMONIUM SULFATE IN SODIUM ACETATE BUFFER (50 MM) AT PH 4.6.	分辨率 1.50 Å R-free 0.191
1B2J CLOSTRIDIUM PASTEURIANUM RUBREDOXIN G43A MUTANT 提交 1998-11-27	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	突变：G43A	FE FE (III) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 4.6；PROTEIN WAS CRYSTALLISED FROM 50-60% SATURATED AMMONIUM SULFATE IN SODIUM ACETATE BUFFER (50 MM) AT PH 4.5., pH 4.6	分辨率 1.60 Å R-free 0.234
1B2O CLOSTRIDIUM PASTEURIANUM RUBREDOXIN G10VG43A MUTANT 提交 1998-11-30	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	突变：G10V, G43A	FE FE (III) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 5；PROTEIN WAS CRYSTALLISED FROM 70% SATURATED AMMONIUM SULFATE IN SODIUM ACETATE BUFFER (50 MM) AT PH 5.0.	分辨率 1.90 Å R-free 0.237
1B2O CLOSTRIDIUM PASTEURIANUM RUBREDOXIN G10VG43A MUTANT 提交 1998-11-30	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 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 1–54（54 aa）	突变：G10V, G43A	FE FE (III) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 5；PROTEIN WAS CRYSTALLISED FROM 70% SATURATED AMMONIUM SULFATE IN SODIUM ACETATE BUFFER (50 MM) AT PH 5.0.	分辨率 1.90 Å R-free 0.237
1BE7 CLOSTRIDIUM PASTEURIANUM RUBREDOXIN C42S MUTANT 提交 1998-05-20	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 × 3 PDB 声明：trimeric	链 A 1–54（54 aa）	突变：C42S	FE FE (III) ION × 3	X-RAY DIFFRACTION X-ray结晶条件 pH 4；PROTEIN WAS CRYSTALLISED FROM 50-60% SATURATED AMMONIUM SULFATE IN SODIUM ACETATE BUFFER (50 MM) AT PH 4., pH 4.0	分辨率 1.65 Å R-free 0.201
1BFY SOLUTION STRUCTURE OF REDUCED CLOSTRIDIUM PASTEURIANUM RUBREDOXIN, NMR, 20 STRUCTURES 提交 1998-05-23	构建体不同聚集状态不同配体/离子不同实验方法不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	未记录	FE FE (III) ION × 1	SOLUTION NMR NMR测量条件 pH 6.8；298 K；离子强度（mmCIF原始值）0.1 M；压力 NORMAL NMR样品组成 WATER	分辨率未提供
1C09 RUBREDOXIN V44A CP 提交 1999-07-15	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 × 3 PDB 声明：trimeric	链 A 1–54（54 aa）链 B 1–54（54 aa）链 C 1–54（54 aa）	突变：V44A 突变：V44A 突变：V44A	FE FE (III) ION × 3	X-RAY DIFFRACTION X-ray结晶条件 pH 4.5；281 K；0.1M Na acetate pH 4.5, 2M ammonium sulfate, temperature 281K	分辨率 1.60 Å
1FHH X-RAY CRYSTAL STRUCTURE OF OXIDIZED RUBREDOXIN 提交 2000-08-01	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	未记录	FE FE (III) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；2M ammonium sulfate, 0.1M sodium acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.50 Å
1FHM X-RAY CRYSTAL STRUCTURE OF REDUCED RUBREDOXIN 提交 2000-08-02	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	未记录	FE2 FE (II) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；2M ammonium sulfate, 0.1M sodium acetate, 0.1 g sodium dithionite, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.50 Å
1IRN RUBREDOXIN (ZN-SUBSTITUTED) AT 1.2 ANGSTROMS RESOLUTION 提交 1995-12-13	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 × 3 PDB 声明：trimeric	链 A 1–54（54 aa）	未记录	ZN ZINC ION × 3	X-RAY DIFFRACTION X-ray结晶条件 pH 4；pH 4.0	分辨率 1.20 Å
1IRO RUBREDOXIN (OXIDIZED, FE(III)) AT 1.1 ANGSTROMS RESOLUTION 提交 1995-12-13	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 × 3 PDB 声明：trimeric	链 A 1–54（54 aa）	未记录	FE FE (III) ION × 3	X-RAY DIFFRACTION X-ray结晶条件 pH 4；pH 4.0	分辨率 1.10 Å
1R0F Gallium-substituted rubredoxin 提交 2003-09-22	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	未记录	GA GALLIUM (III) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；ammonium sulfate, sodium acetate, pH 4.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.60 Å R-free 0.205
1R0G mercury-substituted rubredoxin 提交 2003-09-22	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	未记录	HG MERCURY (II) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；ammonium sulfate, sodium acetate, pH 4.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.60 Å R-free 0.189
1R0H cobalt-substituted rubredoxin 提交 2003-09-22	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	未记录	CO COBALT (II) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；ammonium sulfate, sodium acetate, pH 4.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.70 Å R-free 0.197
1R0I cadmium-substituted rubredoxin 提交 2003-09-22	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	未记录	CD CADMIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；sodium acetate, ammonium sulfate, pH 4.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.50 Å R-free 0.146
1R0J nickel-substituted rubredoxin 提交 2003-09-22	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	未记录	NI NICKEL (II) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；sodium acetate, ammonium sulfate, pH 4.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.00 Å R-free 0.242
1SMM Crystal Structure of Cp Rd L41A mutant in oxidized state 提交 2004-03-09	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	突变：L41A	SO4 SULFATE ION × 1 FE FE (III) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4；277 K；ammonium sulfate, sodium chloride, pH 4.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.36 Å R-free 0.189
1SMU Crystal Structure of Cp Rd L41A mutant in reduced state 1 (drop-reduced) 提交 2004-03-09	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	突变：L41A	FE2 FE (II) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；ammonium sulfate, sodium dithionite, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.43 Å R-free 0.213
1SMW Crystal Structure of Cp Rd L41A mutant in reduced state 2 (soaked) 提交 2004-03-09	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	突变：L41A	FE2 FE (II) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4；277 K；ammonium sulfate, sodium chloride, sodium dithionite, pH 4.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.38 Å R-free 0.200
1T9O Crystal Structure of V44G Cp Rubredoxin 提交 2004-05-18	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	突变：V44G	FE FE (III) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；279 K；ammonium sulfate, acetate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 279K	分辨率 2.00 Å R-free 0.183
1T9O Crystal Structure of V44G Cp Rubredoxin 提交 2004-05-18	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 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 1–54（54 aa）	突变：V44G	FE FE (III) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；279 K；ammonium sulfate, acetate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 279K	分辨率 2.00 Å R-free 0.183
1T9O Crystal Structure of V44G Cp Rubredoxin 提交 2004-05-18	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 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 1–54（54 aa）	突变：V44G	FE FE (III) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5；279 K；ammonium sulfate, acetate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 279K	分辨率 2.00 Å R-free 0.183
1T9P Crystal Structure of V44A, G45P Cp Rubredoxin 提交 2004-05-18	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	突变：V44A, G45P	FE FE (III) ION × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 1.50 Å R-free 0.215
1T9P Crystal Structure of V44A, G45P Cp Rubredoxin 提交 2004-05-18	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 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 1–54（54 aa）	突变：V44A, G45P	FE FE (III) ION × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 1.50 Å R-free 0.215
1T9P Crystal Structure of V44A, G45P Cp Rubredoxin 提交 2004-05-18	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 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 1–54（54 aa）	突变：V44A, G45P	FE FE (III) ION × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 1.50 Å R-free 0.215
1T9Q Crystal Structure of V44L Cp Rubredoxin 提交 2004-05-18	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	突变：V44L	FE FE (III) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4；298 K；ammonium sulfate, acetate, pH 4.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 1.80 Å R-free 0.228
2PVE NMR and X-ray Analysis of Structural Additivity in Metal Binding Site-Swapped Hybrids of Rubredoxin 提交 2007-05-09	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	突变：K7T,I8V,I41L,A44V,P45G,S47D,E48Q	ZN ZINC ION × 1 ACT ACETATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 4.5；298 K；48% Ammonium Sulphate, 3% Ethanol Glycol, 0.1M Ammonium Acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 4.50	分辨率 0.79 Å R-free 0.125
2PVE NMR and X-ray Analysis of Structural Additivity in Metal Binding Site-Swapped Hybrids of Rubredoxin 提交 2007-05-09	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 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 1–54（54 aa）	突变：K7T,I8V,I41L,A44V,P45G,S47D,E48Q	ZN ZINC ION × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 4.5；298 K；48% Ammonium Sulphate, 3% Ethanol Glycol, 0.1M Ammonium Acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 4.50	分辨率 0.79 Å R-free 0.125
2PVE NMR and X-ray Analysis of Structural Additivity in Metal Binding Site-Swapped Hybrids of Rubredoxin 提交 2007-05-09	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 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 1–54（54 aa）	突变：K7T,I8V,I41L,A44V,P45G,S47D,E48Q	ZN ZINC ION × 1 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 4.5；298 K；48% Ammonium Sulphate, 3% Ethanol Glycol, 0.1M Ammonium Acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 4.50	分辨率 0.79 Å R-free 0.125
4MBS Crystal Structure of the CCR5 Chemokine Receptor 提交 2013-08-19	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）片段：Rubredoxin inserted into CCR5 between residue 223 and 227	突变：C58Y, G163N, A233D, K303E	MRV 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide × 1 ZN ZINC ION × 1 OLC (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate × 6	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；pH 7；293 K；32% PEG 400, 0.1M HEPES, 0.1M sodium chloride, pH 7.0, Lipidic cubic phase, temperature 293K	分辨率 2.71 Å R-free 0.263
4MBS Crystal Structure of the CCR5 Chemokine Receptor 提交 2013-08-19	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 B 1–54（54 aa）片段：Rubredoxin inserted into CCR5 between residue 223 and 227	突变：C58Y, G163N, A233D, K303E	MRV 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide × 1 ZN ZINC ION × 1 OLC (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate × 4	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；pH 7；293 K；32% PEG 400, 0.1M HEPES, 0.1M sodium chloride, pH 7.0, Lipidic cubic phase, temperature 293K	分辨率 2.71 Å R-free 0.263
4RXN CRYSTALLOGRAPHIC REFINEMENT OF RUBREDOXIN AT 1.2 ANGSTROMS RESOLUTION 提交 1984-10-15	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	未记录	FE FE (III) ION × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 1.20 Å
4XNV The human P2Y1 receptor in complex with BPTU 提交 2015-01-16	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	突变：D320N	BUR 1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea × 1 CLR CHOLESTEROL × 1 Y01 CHOLESTEROL HEMISUCCINATE × 3 OLC (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate × 8 1PE PENTAETHYLENE GLYCOL × 1 ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293 K；PEG2000MME Sodium Citrate	分辨率 2.20 Å R-free 0.230
4XNW The human P2Y1 receptor in complex with MRS2500 提交 2015-01-16	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	突变：D320N	2ID [(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate × 1 ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293 K；PEG400 Sodium citrate HEPES	分辨率 2.70 Å R-free 0.267
4XNW The human P2Y1 receptor in complex with MRS2500 提交 2015-01-16	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 C 1–54（54 aa）	突变：D320N	2ID [(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate × 1 ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293 K；PEG400 Sodium citrate HEPES	分辨率 2.70 Å R-free 0.267
5RXN COMBINED CRYSTALLOGRAPHIC REFINEMENT AND ENERGY MINIMIZATION OF RUBREDOXIN AT 1.2 ANGSTROM RESOLUTION 提交 1984-10-15	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	未记录	FE FE (III) ION × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 1.20 Å
5UIW Crystal Structure of CC Chemokine Receptor 5 (CCR5) in complex with high potency HIV entry inhibitor 5P7-CCL5 提交 2017-01-15	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 信息不足异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 1–54（54 aa）	突变：C58Y, G163N, A233D, K303E	ZN ZINC ION × 1 OLC (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate × 6 OLA OLEIC ACID × 2	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；pH 6.3；295.5 K；29% (v/v) PEG 400, 120 mM lithium citrate, 1.2% (w/v) 1,5-Diaminopentane dihydrochloride, 100 mM 2-(N-morpholino)ethanesulfonic acid	分辨率 2.20 Å R-free 0.250
5VBL Structure of apelin receptor in complex with agonist peptide 提交 2017-03-29	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 信息不足异源复合物；蛋白 × 2 PDB 声明：dimeric	链 B 1–54（54 aa）片段：UNP residues 7-229, UNP residues 1-54, UNP residues 243-330	突变：V117A, T177N,W261K, C325L, C326M	ZN ZINC ION × 1 OLC (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293 K；100mM MES pH 6.1, 26% PEG500 DME, 125mM MgCl2, 100mM NaCl, 500uM AMG3054	分辨率 2.60 Å R-free 0.256
6AKX The Crystal structure of Human Chemokine Receptor CCR5 in complex with compound 21 提交 2018-09-04	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	突变：C58Y, G163N, A233D, K303E	ZN ZINC ION × 1 NO3 NITRATE ION × 1 A4R N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293.15 K；PEG 400, HEPES pH 7.5, ammonium acetate	分辨率 2.80 Å R-free 0.269
6AKX The Crystal structure of Human Chemokine Receptor CCR5 in complex with compound 21 提交 2018-09-04	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 B 1–54（54 aa）	突变：C58Y, G163N, A233D, K303E	ZN ZINC ION × 1 NO3 NITRATE ION × 1 A4R N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293.15 K；PEG 400, HEPES pH 7.5, ammonium acetate	分辨率 2.80 Å R-free 0.269
6AKY The Crystal structure of Human Chemokine Receptor CCR5 in complex with compound 34 提交 2018-09-04	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	突变：C58Y, G163N, A233D, K303E	ZN ZINC ION × 1 OLC (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate × 1 A4X 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293 K；PEG400, HEPES, ammonium acetate	分辨率 2.80 Å R-free 0.283
6BD4 Crystal structure of human apo-Frizzled4 receptor 提交 2017-10-21	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	突变：M309L, C450I, C507F, S508Y	ZN ZINC ION × 1 OLC (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate × 4 OLA OLEIC ACID × 5 SO4 SULFATE ION × 3 UNX UNKNOWN LIGAND × 4	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；pH 6；293 K；100 mM sodium cacodylate trihydrate (pH 6.0), 80 mM Magnesium Sulfate, 30% PEG400, 1.5-2.5% v/v (+/-)-2-Methyl-2,4-pentanediol	分辨率 2.40 Å R-free 0.233
6GPS CRYSTAL STRUCTURE OF CCR2A IN COMPLEX WITH MK-0812 提交 2018-06-07	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）片段：;RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235 ;	突变：;N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E ;	ZN ZINC ION × 1 F7N [(3~{S},4~{S})-3-methoxyoxan-4-yl]-[(1~{R},3~{S})-3-propan-2-yl-3-[[3-(trifluoromethyl)-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]carbonyl]cyclopentyl]azanium × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293 K；reconstituted into lipidic cubic phase (LCP) by mixing with 9.9 MAG (Monoolein, Sigma) using a syringe mixer as described previously (Caffrey and Cherezov, 2009). 35 % (w/w) of the receptor solution was mixed with 61.5 % monoolein (w/w), additionally supplemented with 3.5 % cholesterol (w/w). Crystallization trials were performed in 96-well glass sandwich plates (Molecular Dimensions). The LCP drops were pipetted in a bolus volume of 50 nl using a gryphon robot and overlaid with 800 nl of precipitant solution per well. Diffracting quality crystals were obtained with 0.1 M MES pH 6.0, 0.2 M ammonium acetate and 40 % PEG400	分辨率 3.30 Å R-free 0.296
6IIU Crystal structure of the human thromboxane A2 receptor bound to ramatroban 提交 2018-10-07	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	突变：M1007W/H1102I/R1106L/L247A	A8X 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid × 1 ZN ZINC ION × 1 CLR CHOLESTEROL × 1 OLC (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate × 2 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293 K；Magnesium acetate, PEG 500 DME	分辨率 2.50 Å R-free 0.218
6IIV Crystal structure of the human thromboxane A2 receptor bound to daltroban 提交 2018-10-07	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	突变：M1007W/H1102I/R1106L/L247A	A90 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]ethanoic acid × 1 ZN ZINC ION × 1 CLR CHOLESTEROL × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293 K；Magnesium acetate, PEG 400	分辨率 3.00 Å R-free 0.237
6KNM Apelin receptor in complex with single domain antibody 提交 2019-08-06	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 信息不足异源复合物；蛋白 × 2 PDB 声明：dimeric	链 B 1–54（54 aa）	突变：V117A, T177N,W261K, C325L, C326M,V117A, T177N,W261K, C325L, C326M,V117A, T177N,W261K, C325L, C326M	ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293 K；100 mM MES pH 6.1, 26% PEG500 DME, 125 mM MgCl2, 100 mM NaCl	分辨率 3.20 Å R-free 0.305
6LI2 Crystal structure of GPR52 ligand free form with rubredoxin fusion 提交 2019-12-10	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 A 2–54（53 aa）	突变：W278Q, C314P, S318A, N321D, V323T	ZN ZINC ION × 1 OLC (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate × 11 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293 K；0.08-0.1 M magnesium sulphate, 0.1 M sodium cacodylate trihydrate pH 6.2, and 28-31% PEG300	分辨率 2.80 Å R-free 0.263
6LN2 Crystal structure of full length human GLP1 receptor in complex with Fab fragment (Fab7F38) 提交 2019-12-28	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 信息不足异源复合物；蛋白 × 3 PDB 声明：trimeric	链 A 1–54（54 aa）	突变：S193C,I196F,S225A,M233C,S271A,I317C,G318I,K346A,C347F,G361C,E387D	NAG 2-acetamido-2-deoxy-beta-D-glucopyranose × 1 ZN ZINC ION × 1 97Y N-{4-[(R)-(3,3-dimethylcyclobutyl)({6-[4-(trifluoromethyl)-1H-imidazol-1-yl]pyridin-3-yl}amino)methyl]benzene-1-carbonyl}-beta-alanine × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293 K；200-300 mM Ammonium formate, 36% PEG 400, 5%-10% (w/v) Guanidine hydrochloride	分辨率 3.20 Å R-free 0.262
6ME6 XFEL crystal structure of human melatonin receptor MT2 in complex with 2-phenylmelatonin 提交 2018-09-05	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 信息不足同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 1–53（53 aa）链 B 1–53（53 aa）	突变：M2007W, H2102I, R2106L, P37S, D86N, L108F, F129W, N137D, C140L, W246F, A305P 突变：M2007W, H2102I, R2106L, P37S, D86N, L108F, F129W, N137D, C140L, W246F, A305P	JEY N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide × 2 ZN ZINC ION × 1 OLC (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293 K；N-(2-Acetamido)iminodiacetic acid, PEG 400, ammonium acetate	分辨率 2.80 Å R-free 0.249
6ME7 XFEL crystal structure of human melatonin receptor MT2 (H208A) in complex with 2-phenylmelatonin 提交 2018-09-05	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–53（53 aa）	突变：M2007W, H2102I, R2106L, P37S, D86N, L108F, F129W, N137D, C140L, W246F, A305P	JEY N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide × 1 ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293 K；N-(2-Acetamido)iminodiacetic acid, PEG 400, ammonium acetate	分辨率 3.20 Å R-free 0.250
6ME7 XFEL crystal structure of human melatonin receptor MT2 (H208A) in complex with 2-phenylmelatonin 提交 2018-09-05	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 B 1–53（53 aa）	突变：M2007W, H2102I, R2106L, P37S, D86N, L108F, F129W, N137D, C140L, W246F, A305P	JEY N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide × 1 OLC (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293 K；N-(2-Acetamido)iminodiacetic acid, PEG 400, ammonium acetate	分辨率 3.20 Å R-free 0.250
6ME8 XFEL crystal structure of human melatonin receptor MT2 (N86D) in complex with 2-phenylmelatonin 提交 2018-09-05	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–53（53 aa）	突变：M2007W, H2102I, R2106L, P37S, D86N, L108F, F129W, N137D, C140L, W246F, A305P	JEY N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide × 1 ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293 K；N-(2-Acetamido)iminodiacetic acid, PEG 400, ammonium acetate	分辨率 3.10 Å R-free 0.262
6ME8 XFEL crystal structure of human melatonin receptor MT2 (N86D) in complex with 2-phenylmelatonin 提交 2018-09-05	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 B 1–53（53 aa）	突变：M2007W, H2102I, R2106L, P37S, D86N, L108F, F129W, N137D, C140L, W246F, A305P	JEY N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293 K；N-(2-Acetamido)iminodiacetic acid, PEG 400, ammonium acetate	分辨率 3.10 Å R-free 0.262
6ME9 XFEL crystal structure of human melatonin receptor MT2 in complex with ramelteon 提交 2018-09-05	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–53（53 aa）	突变：M2007W, H2102I, R2106L, P37S, D86N, L108F, F129W, N137D, C140L, W246F, A305P	JEV N-{2-[(8S)-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl}propanamide × 1 ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293 K；N-(2-Acetamido)iminodiacetic acid, PEG 400, ammonium acetate	分辨率 3.30 Å R-free 0.270
6ME9 XFEL crystal structure of human melatonin receptor MT2 in complex with ramelteon 提交 2018-09-05	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 B 1–53（53 aa）	突变：M2007W, H2102I, R2106L, P37S, D86N, L108F, F129W, N137D, C140L, W246F, A305P	JEV N-{2-[(8S)-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl}propanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293 K；N-(2-Acetamido)iminodiacetic acid, PEG 400, ammonium acetate	分辨率 3.30 Å R-free 0.270
7F1T Crystal structure of the human chemokine receptor CCR5 in complex with MIP-1a 提交 2021-06-09	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	突变：T15C,T108C,C150Y,M156A,G255N,A376D,R417A,T427A,K446E	ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293 K；100mM HEPES, pH 6.0, 250mM ammonium sulfate, 30% (v/v) PEG 400, 8% (v/v) PPG 400	分辨率 2.60 Å R-free 0.271
7SUS Crystal structure of Apelin receptor in complex with small molecule 提交 2021-11-18	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–54（54 aa）	突变：V117A,E174C,T177N,M217C,I250C,C325L,C326M	ZN ZINC ION × 1 8EH (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-oxidanyl-propane-2-sulfonamide × 1 OLC (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293 K；100 mM MES pH 6.1, 26% PEG500 DME, 125 mM MgCl2, 100 mM NaCl	分辨率 2.70 Å R-free 0.274

共 44 个其他 PDB 条目、57 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	RUBR_CLOPA
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 204–257； UniProt 1–54 作者链 B； PDB构建体 204–257； UniProt 1–54

C-C chemokine receptor type 2,Rubredoxin,C-C chemokine receptor type 2

Homo sapiens

UniProt P41597

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	信息不足单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 A； UniProt 29–231 链 A； UniProt 235–321	片段：;RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235 ;	ZN ZINC ION × 1 OLA OLEIC ACID × 11 F7N [(3~{S},4~{S})-3-methoxyoxan-4-yl]-[(1~{R},3~{S})-3-propan-2-yl-3-[[3-(trifluoromethyl)-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]carbonyl]cyclopentyl]azanium × 1	X-RAY DIFFRACTION X-ray结晶条件：LIPIDIC CUBIC PHASE；pH 6.5；293 K；protein was concentrated to 20-25 mg/ml and reconstituted into LCP by mixing with 90% monoolein/10% cholesterol at a 40:60 (w:w) protein:lipid ratio. LCP crystallization were set up using the IMISX in-situ crystallization plate. 40nl of LCP bolus were dispensed using the Mosquito LCP robot (TTP Labtech) and overlaid with 800 nl of precipitant solution. Crystals were obtained in 0.1 M bis-tris propane pH 6.5, 0.2 M potassium nitrate, 39% (v/v) PEG400, 3% (v/v) 1,2-propanediol	分辨率 2.70 Å R-free 0.243
2	信息不足单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 B； UniProt 29–231 链 B； UniProt 235–321	片段：;RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235 ;	OLA OLEIC ACID × 3 F7N [(3~{S},4~{S})-3-methoxyoxan-4-yl]-[(1~{R},3~{S})-3-propan-2-yl-3-[[3-(trifluoromethyl)-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]carbonyl]cyclopentyl]azanium × 1	X-RAY DIFFRACTION X-ray结晶条件：LIPIDIC CUBIC PHASE；pH 6.5；293 K；protein was concentrated to 20-25 mg/ml and reconstituted into LCP by mixing with 90% monoolein/10% cholesterol at a 40:60 (w:w) protein:lipid ratio. LCP crystallization were set up using the IMISX in-situ crystallization plate. 40nl of LCP bolus were dispensed using the Mosquito LCP robot (TTP Labtech) and overlaid with 800 nl of precipitant solution. Crystals were obtained in 0.1 M bis-tris propane pH 6.5, 0.2 M potassium nitrate, 39% (v/v) PEG400, 3% (v/v) 1,2-propanediol	分辨率 2.70 Å R-free 0.243

数据库中的同蛋白其他状态

其他 PDB	相对当前条目 6GPX	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
5T1A Structure of CC Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists 提交 2016-08-18	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 A 2–233（232 aa）片段：UNP P41597-2 residues 2-328 with UNP P00720 residues 2-161 inserted after residues 233 链 A 234–328（95 aa）片段：UNP P41597-2 residues 2-328 with UNP P00720 residues 2-161 inserted after residues 233	突变：L226S, K227R, T228A, L229S, L230K, R231S, C232R, R233I, N234P, E235P, K236S, K237R, R238E, H238K, R239K, C1054T, C1097A 非标准单体：是（mmCIF未提供具体位点）突变：L226S, K227R, T228A, L229S, L230K, R231S, C232R, R233I, N234P, E235P, K236S, K237R, R238E, H238K, R239K, C1054T, C1097A 非标准单体：是（mmCIF未提供具体位点）	73R (3S)-1-{(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl}-3-{[6-(trifluoromethyl)quinazolin-4-yl]amino}pyrrolidin-2-one × 1 VT5 (2~{R})-1-(4-chloranyl-2-fluoranyl-phenyl)-2-cyclohexyl-3-ethanoyl-4-oxidanyl-2~{H}-pyrrol-5-one × 1 SO4 SULFATE ION × 4 OLC (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate × 1 ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；pH 6.1；295 K；Lipidic cubic phase made of monoolein and cholesterol, 100 mM 2-(N-morpholino)ethanesulfonic acid, pH 6.5, 30-32% (v/v) PEG 400, 75-85 mM lithium sulfate	分辨率 2.81 Å R-free 0.274
6GPS CRYSTAL STRUCTURE OF CCR2A IN COMPLEX WITH MK-0812 提交 2018-06-07	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 信息不足单体；蛋白 × 1 PDB 声明：monomeric	链 A 2–231（230 aa）片段：;RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235 ; 链 A 235–374（140 aa）片段：;RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235,RUBREDOXIN INSERTED INTO CCR2A BETWEEN RESIDUE 231 AND 235 ;	突变：;N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E ; 突变：;N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E,N14Q, C70Y, G175N, A241D, K311E ;	ZN ZINC ION × 1 F7N [(3~{S},4~{S})-3-methoxyoxan-4-yl]-[(1~{R},3~{S})-3-propan-2-yl-3-[[3-(trifluoromethyl)-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]carbonyl]cyclopentyl]azanium × 1	X-RAY DIFFRACTION X-ray结晶条件 LIPIDIC CUBIC PHASE；293 K；reconstituted into lipidic cubic phase (LCP) by mixing with 9.9 MAG (Monoolein, Sigma) using a syringe mixer as described previously (Caffrey and Cherezov, 2009). 35 % (w/w) of the receptor solution was mixed with 61.5 % monoolein (w/w), additionally supplemented with 3.5 % cholesterol (w/w). Crystallization trials were performed in 96-well glass sandwich plates (Molecular Dimensions). The LCP drops were pipetted in a bolus volume of 50 nl using a gryphon robot and overlaid with 800 nl of precipitant solution per well. Diffracting quality crystals were obtained with 0.1 M MES pH 6.0, 0.2 M ammonium acetate and 40 % PEG400	分辨率 3.30 Å R-free 0.296
7P8X Crystal Structure of leukotoxin LukE from Staphylococcus aureus in complex with a doubly sulfated CCR2 N-terminal peptide 提交 2021-07-23	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 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 M 25–29（5 aa）	非标准单体：是（mmCIF未提供具体位点）	IMD IMIDAZOLE × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；293.15 K；0.1 M Imidazole.HCl pH 8.0, 30% (w/v) MPD, 10% (w/v) PEG 4000	分辨率 1.40 Å R-free 0.198
7XA3 Cryo-EM structure of the CCL2 bound CCR2-Gi complex 提交 2022-03-17	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验方法不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 6 PDB 声明：hexameric	链 R 1–360（360 aa）	未记录	未记录非水小分子	ELECTRON MICROSCOPY cryo-EM缓冲液 pH 7.5 cryo-EM玻璃化条件冷冻剂 ETHANE	分辨率 2.90 Å

共 4 个其他 PDB 条目、4 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	CCR2_HUMAN
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 1–203； UniProt 29–231 作者链 A； PDB构建体 258–344； UniProt 235–321 作者链 B； PDB构建体 1–203； UniProt 29–231 作者链 B； PDB构建体 258–344； UniProt 235–321

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

P(r) 距离分布 P(r) Distribution

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

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2. 结构基本信息 2. Structure Basics

条目编号 entry_id	6gpx
沉积日期 deposition_date	2018-06-07
结构标题 title	CRYSTAL STRUCTURE OF CCR2A IN COMPLEX WITH MK-0812
关键词 keywords	GPCR, Signalling, Drug-design, SIGNALING PROTEIN; SIGNALING PROTEIN
实验方法 method	X-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_guinier	29.37 Å
回转半径 Rg (电子) rg_electron	27.72 Å
零角强度 I(0) i0	58890400.00
分子量 molecular_weight	70466.0 kDa
排除体积 excluded_volume	92528 Å³
包络体积 envelope_volume	111410 Å³
水化壳体积 shell_volume	33395 Å³
包络直径 envelope_diameter	98.3 Å
壳层 Rg shell_rg	35.01 Å
包络 Rg envelope_rg	27.89 Å
形状 Rg shape_rg	27.68 Å
总 Rg total_rg	28.69 Å
总原子数 total_atoms	10145
残基数 n_residues	587
球谐函数阶数 n_harmonics	20
q 范围 q_range	— – 0.5000 Å⁻¹
数据点数 n_points	101
壳层类型 shell_type	directional
溶剂电子密度 solvent_density	0.3340 e/Å³
壳层衬度 contrast_shell	0.0300 e/Å³
CRYSOL 版本 crysol_version	4.1.3

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4. P(r) 距离分布 (GNOM 反演) 4. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax	92.5 Å
Rg (实空间) rg_real	29.33 Å
Rg 误差 (实空间) rg_real_error	0.59 Å
I(0) (实空间) i0_real	5.8890e+07
I(0) 误差 (实空间) i0_real_error	8.7510e+05
Rg (倒空间) rg_reciprocal	29.35 Å
I(0) (倒空间) i0_reciprocal	58890000.0000
解质量估计 total_estimate	0.9067
解质量评级 solution_quality	EXCELLENT a EXCELLENT solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	39.4 Å
偏度 Skewness skewness	0.240
峰度 Kurtosis kurtosis	-0.442
角度范围 angular_range	— – 0.2700 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	8776000.0000
实空间数据点数 n_real_points	55
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.949; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.936

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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 (5)

实体 1 Entity 1 polymer

描述 description	C-C chemokine receptor type 2,Rubredoxin,C-C chemokine receptor type 2
分子量 formula_weight	39654.6 kDa
来源方法 src_method	man
拷贝数 entity_count	2

聚合物 Polymer

聚合物类型 type	polypeptide(L)
链编号 strand_id	A,B
原子数 atom_count	10209

GAPCHKFDVKQIGAQLLPPLYSLVFIFGFVGNMLVVLILINYKKLKCLTDIYLLNLAISDLLFLITLPLWAHSAANEWVFGNAMCKLFTGLYHIGYFGGIFFIILLTIDRYLAIVHAVFALKARTVTFGVVTSVITWLVAVFASVPNIIFTKCQKEDSVYVCGPYFPRGWNNFHTIMRNILGLVLPLLIMVICYSGILKTLLRMKKYTCTVCGYIYNPEDGDPDNGVNPGTDFKDIPDDWVCPLCGVGKDQFEEVEEEKKRHRDVRVIFTIMIVYFLFWTPYNIVILLNTFQEFFGLSNCESTSQLDQATQVTETLGMTHCCINPIIYAFVGEKFRSLFHIALGEVLFQ

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	Human
NCBI 分类编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Spodoptera frugiperda

实体 2 Entity 2 non-polymer

描述 description	ZINC ION
分子量 formula_weight	65.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

实体 3 Entity 3 non-polymer

描述 description	OLEIC ACID
分子量 formula_weight	282.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	14

实体 4 Entity 4 non-polymer

描述 description	;[(3~{S},4~{S})-3-methoxyoxan-4-yl]-[(1~{R},3~{S})-3-propan-2-yl-3-[[3-(trifluoromethyl)-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]carbonyl]cyclopentyl]azanium ;
分子量 formula_weight	470.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

实体 5 Entity 5 water

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	64

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7. 折叠分类 (SCOP + CATH) 1 domains

CATH v4.4 (1 domains)

结构域编号 domain_id	6gpxB00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	1070 — Rhopdopsin 7-helix transmembrane proteins
同源超家族 H-superfamily homologous superfamily	10 — Rhodopsin 7-helix transmembrane proteins

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8. 引用文献 (1)

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晶胞边长 a length_a	54.570 Å
晶胞边长 b length_b	64.550 Å
晶胞边长 c length_c	131.200 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	91.19 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	4

空间群 space_group	P 1 21 1
空间群编号 int_tables_number	4
晶系 crystal_system	—

分辨率 resolution	2.700 Å
最低分辨率 resolution_low	39.900 Å
R 因子 r_factor	0.2310
R_work r_work	0.2300
R_free r_free	0.2430

fit	/app/data/saxs_computation/gp/6gpx/6gpx.fit
pddf	/app/data/pr_computation/gp/6gpx/6gpx.pr.out
profile	/app/data/saxs_computation/gp/6gpx/6gpx.dat

CRYSTAL STRUCTURE OF CCR2A IN COMPLEX WITH MK-0812

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

C-C chemokine receptor type 2,Rubredoxin,C-C chemokine receptor type 2

当前结构中的状态

数据库中的同蛋白其他状态

C-C chemokine receptor type 2,Rubredoxin,C-C chemokine receptor type 2

当前结构中的状态

数据库中的同蛋白其他状态

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

2. 结构基本信息 2. Structure Basics

3. SAXS 参数 (CRYSOL 理论计算) 3. SAXS Parameters (CRYSOL)

4. P(r) 距离分布 (GNOM 反演) 4. P(r) Analysis (GNOM)

5. 晶体学与实验 5. Crystallography & Experiment

晶胞参数 Unit Cell

对称性 Symmetry

精修参数 Refinement

衍射实验 Diffraction

6. 实体与聚合物信息 Entities & Polymers (5)

实体 1 Entity 1 polymer

聚合物 Polymer

来源 Source

实体 2 Entity 2 non-polymer

实体 3 Entity 3 non-polymer

实体 4 Entity 4 non-polymer

实体 5 Entity 5 water

7. 折叠分类 (SCOP + CATH) 1 domains

CATH v4.4 (1 domains)

8. 引用文献 (1)

9. 文件与曲线 (10)

Files (7)

Curves (3)