1ya3

Crystal structure of the human mineralocorticoid receptor ligand-binding domain bound to progesterone and harboring the S810L mutation responsible for a severe form of hypertension

Method: X-RAY DIFFRACTION D_max: 133.6 Å Quality: REASONABLE

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

Mineralocorticoid receptor

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	蛋白单体单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 A； UniProt 731–984	片段：LIGAND-BINDING DOMAIN 突变：S810L, C910A	STR PROGESTERONE × 1	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, HANGING DROP；pH 6.8；297 K；PEG 4000, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 297K	分辨率 2.34 Å R-free 0.284
2	蛋白单体单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 B； UniProt 731–984	片段：LIGAND-BINDING DOMAIN 突变：S810L, C910A	STR PROGESTERONE × 1	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, HANGING DROP；pH 6.8；297 K；PEG 4000, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 297K	分辨率 2.34 Å R-free 0.284
3	蛋白单体单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 C； UniProt 731–984	片段：LIGAND-BINDING DOMAIN 突变：S810L, C910A	STR PROGESTERONE × 1	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, HANGING DROP；pH 6.8；297 K；PEG 4000, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 297K	分辨率 2.34 Å R-free 0.284

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 1YA3	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
1Y9R Crystal structure of the human mineralocorticoid receptor ligand-binding domain bound to deoxycorticosterone and harboring the S810L mutation responsible for a severe form of hypertension 提交 2004-12-16	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 731–984（254 aa）片段：LIGAND-BINDING DOMAIN	突变：S810L, C910A	1CA DESOXYCORTICOSTERONE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；297 K；PEG 4000, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 297K	分辨率 1.96 Å R-free 0.267
1Y9R Crystal structure of the human mineralocorticoid receptor ligand-binding domain bound to deoxycorticosterone and harboring the S810L mutation responsible for a severe form of hypertension 提交 2004-12-16	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 731–984（254 aa）片段：LIGAND-BINDING DOMAIN	突变：S810L, C910A	1CA DESOXYCORTICOSTERONE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；297 K；PEG 4000, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 297K	分辨率 1.96 Å R-free 0.267
2A3I Structural and Biochemical Mechanisms for the Specificity of Hormone Binding and Coactivator Assembly by Mineralocorticoid Receptor 提交 2005-06-24	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 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 732–984（253 aa）片段：Mineralocoricoid receptor	突变：C808S	C0R CORTICOSTERONE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 7.9；293 K；PEG mme5K, Sodium Acetate, 1-6 Hexanediol, pH 7.9, VAPOR DIFFUSION, temperature 293K	分辨率 1.95 Å R-free 0.253
2AA2 Mineralocorticoid Receptor with Bound Aldosterone 提交 2005-07-13	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 712–984（273 aa）	突变：C808S	BOG octyl beta-D-glucopyranoside × 1 SO4 SULFATE ION × 1 AS4 ALDOSTERONE × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；0.1M Hepes pH7.5, 0.9M Lithium Sulfate, 2% PEG2KMME, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 1.95 Å R-free 0.235
2AA5 Mineralocorticoid Receptor with Bound Progesterone 提交 2005-07-13	构建体不同突变/修饰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 712–984（273 aa）片段：Ligand Binding Domain	突变：C808S	STR PROGESTERONE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；0.1m Hepes pH7.5, 0.9M Li2SO4, 2% PEG 2KMME, vapor diffusion, hanging drop, temperature 298K	分辨率 2.20 Å R-free 0.264
2AA5 Mineralocorticoid Receptor with Bound Progesterone 提交 2005-07-13	构建体不同突变/修饰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 712–984（273 aa）片段：Ligand Binding Domain	突变：C808S	STR PROGESTERONE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；0.1m Hepes pH7.5, 0.9M Li2SO4, 2% PEG 2KMME, vapor diffusion, hanging drop, temperature 298K	分辨率 2.20 Å R-free 0.264
2AA6 Mineralocorticoid Receptor S810L Mutant with Bound Progesterone 提交 2005-07-13	构建体不同突变/修饰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 712–984（273 aa）片段：Ligand Binding Domain	突变：C808S, S810L	STR PROGESTERONE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；0.1m Hepes pH7.5, 0.9M Li2SO4, 2% PEG 2KMME, vapor diffusion, hanging drop, temperature 298K	分辨率 1.95 Å R-free 0.225
2AA6 Mineralocorticoid Receptor S810L Mutant with Bound Progesterone 提交 2005-07-13	构建体不同突变/修饰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 712–984（273 aa）片段：Ligand Binding Domain	突变：C808S, S810L	STR PROGESTERONE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；0.1m Hepes pH7.5, 0.9M Li2SO4, 2% PEG 2KMME, vapor diffusion, hanging drop, temperature 298K	分辨率 1.95 Å R-free 0.225
2AA7 Mineralocorticoid Receptor with Bound Deoxycorticosterone 提交 2005-07-13	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 712–984（273 aa）片段：Ligand Binding Domain	突变：C808S	SO4 SULFATE ION × 1 1CA DESOXYCORTICOSTERONE × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；0.1m Hepes pH7.5, 0.9M Li2SO4, 2% PEG 2KMME, vapor diffusion, hanging drop, temperature 298K	分辨率 2.20 Å R-free 0.264
2AAX Mineralocorticoid Receptor Double Mutant with Bound Cortisone 提交 2005-07-14	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 712–984（273 aa）片段：Ligand Binding Domain 链 B 712–984（273 aa）片段：Ligand Binding Domain	突变：C808S, S810L 突变：C808S, S810L	SO4 SULFATE ION × 1 PDN 17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；0.1m Hepes pH7.5, 0.9M Li2SO4, 2% PEG 2KMME, vapor diffusion, hanging drop, temperature 298K	分辨率 1.75 Å R-free 0.212
2AB2 Mineralocorticoid Receptor Double Mutant with Bound Spironolactone 提交 2005-07-14	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 712–984（273 aa）片段：MR Ligand Binding Domain 链 B 712–984（273 aa）片段：MR Ligand Binding Domain	突变：C808S, S810L 突变：C808S, S810L	SNL SPIRONOLACTONE × 2 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；0.1m Hepes pH7.5, 0.9M Li2SO4, 2% PEG 2KMME, vapor diffusion, hanging drop, temperature 298K	分辨率 1.85 Å R-free 0.218
2ABI Crystal structure of the human mineralocorticoid receptor ligand-binding domain bound to deoxycorticosterone 提交 2005-07-15	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 731–984（254 aa）片段：LIGAND-BINDING DOMAIN	突变：C910A	1CA DESOXYCORTICOSTERONE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.1；297 K；PEG4000, HEPES, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 297K	分辨率 2.33 Å R-free 0.264
2ABI Crystal structure of the human mineralocorticoid receptor ligand-binding domain bound to deoxycorticosterone 提交 2005-07-15	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 731–984（254 aa）片段：LIGAND-BINDING DOMAIN	突变：C910A	1CA DESOXYCORTICOSTERONE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.1；297 K；PEG4000, HEPES, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 297K	分辨率 2.33 Å R-free 0.264
2ABI Crystal structure of the human mineralocorticoid receptor ligand-binding domain bound to deoxycorticosterone 提交 2005-07-15	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 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 731–984（254 aa）片段：LIGAND-BINDING DOMAIN	突变：C910A	1CA DESOXYCORTICOSTERONE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.1；297 K；PEG4000, HEPES, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 297K	分辨率 2.33 Å R-free 0.264
2OAX Crystal structure of the S810L mutant mineralocorticoid receptor associated with SC9420 提交 2006-12-18	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 731–984（254 aa）片段：LIGAND-BINDING DOMAIN	突变：S810L,C910A	SNL SPIRONOLACTONE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.8；297 K；HEPES 100 mM, pH 6.8, 230 mM NaCl, 25% PEG4000, VAPOR DIFFUSION, HANGING DROP, temperature 297K	分辨率 2.29 Å R-free 0.263
2OAX Crystal structure of the S810L mutant mineralocorticoid receptor associated with SC9420 提交 2006-12-18	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 731–984（254 aa）片段：LIGAND-BINDING DOMAIN	突变：S810L,C910A	SNL SPIRONOLACTONE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.8；297 K；HEPES 100 mM, pH 6.8, 230 mM NaCl, 25% PEG4000, VAPOR DIFFUSION, HANGING DROP, temperature 297K	分辨率 2.29 Å R-free 0.263
2OAX Crystal structure of the S810L mutant mineralocorticoid receptor associated with SC9420 提交 2006-12-18	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 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 731–984（254 aa）片段：LIGAND-BINDING DOMAIN	突变：S810L,C910A	SNL SPIRONOLACTONE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.8；297 K；HEPES 100 mM, pH 6.8, 230 mM NaCl, 25% PEG4000, VAPOR DIFFUSION, HANGING DROP, temperature 297K	分辨率 2.29 Å R-free 0.263
2OAX Crystal structure of the S810L mutant mineralocorticoid receptor associated with SC9420 提交 2006-12-18	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 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 731–984（254 aa）片段：LIGAND-BINDING DOMAIN	突变：S810L,C910A	SNL SPIRONOLACTONE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.8；297 K；HEPES 100 mM, pH 6.8, 230 mM NaCl, 25% PEG4000, VAPOR DIFFUSION, HANGING DROP, temperature 297K	分辨率 2.29 Å R-free 0.263
2OAX Crystal structure of the S810L mutant mineralocorticoid receptor associated with SC9420 提交 2006-12-18	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 5 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 E 731–984（254 aa）片段：LIGAND-BINDING DOMAIN	突变：S810L,C910A	SNL SPIRONOLACTONE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.8；297 K；HEPES 100 mM, pH 6.8, 230 mM NaCl, 25% PEG4000, VAPOR DIFFUSION, HANGING DROP, temperature 297K	分辨率 2.29 Å R-free 0.263
2OAX Crystal structure of the S810L mutant mineralocorticoid receptor associated with SC9420 提交 2006-12-18	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 6 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 F 731–984（254 aa）片段：LIGAND-BINDING DOMAIN	突变：S810L,C910A	SNL SPIRONOLACTONE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.8；297 K；HEPES 100 mM, pH 6.8, 230 mM NaCl, 25% PEG4000, VAPOR DIFFUSION, HANGING DROP, temperature 297K	分辨率 2.29 Å R-free 0.263
3VHU Mineralocorticoid receptor ligand-binding domain with spironolactone 提交 2011-09-07	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 712–984（273 aa）片段：LIGAND-BINDING DOMAIN, UNP residues 712-984	突变：C808S, S810L	SNL SPIRONOLACTONE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；0.1M HEPES pH 7.0, 1.26M Lithium sulfate, 6% PEG MME 2000, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 2.11 Å R-free 0.246
3VHV Mineralocorticoid receptor ligand-binding domain with non-steroidal antagonist 提交 2011-09-07	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 727–984（258 aa）片段：LIGAND-BINDING DOMAIN, UNP residues 727-984	突变：C808S, S810L, A976V	LD1 6-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2H-1,4-benzoxazin-3(4H)-one × 1 LD2 6-[(1E)-2-phenyl-N-(3-sulfanyl-4H-1,2,4-triazol-4-yl)ethanimidoyl]-2H-1,4-benzoxazin-3(4H)-one × 1 EDO 1,2-ETHANEDIOL × 2 K POTASSIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.4；293 K；0.1M HEPES pH 7.4, 0.88M potassium/sodium tartrate, 5% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 1.35 Å R-free 0.167
3WFF Mineralocorticoid receptor ligand-binding domain with compound 2b 提交 2013-07-19	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 712–984（273 aa）片段：LIGAND-BINDING DOMAIN, UNP residues 712-984	突变：C808S, S810L, A976V	WFF 6-[4-(2,4-difluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one × 1 PO4 PHOSPHATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.2；293 K；0.04M potassium dihydrogen phosphate, 16% PEG 8000, 20% glycerol, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 2.05 Å R-free 0.216
3WFG Mineralocorticoid receptor ligand-binding domain with compuond 2e 提交 2013-07-19	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 712–984（273 aa）片段：LIGAND-BINDING DOMAIN, UNP residues 712-984	突变：C808S, S810L, A976V	WFG 6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one × 1 EDO 1,2-ETHANEDIOL × 13	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.8；293 K；0.1M Tris, 23% ethanol, pH 7.8, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 1.40 Å R-free 0.179
4PF3 Mineralocorticoid receptor ligand-binding domain with compuond 37a 提交 2014-04-28	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 716–988（273 aa）片段：UNP residues 716-988	突变：C808S, S810L, A976V	HFN 6-[1-(2,2-difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one × 1 EDO 1,2-ETHANEDIOL × 8	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.1M Tris pH 8.0, 23% ethanol	分辨率 1.10 Å R-free 0.177
4TNT Structure of the human mineralocorticoid receptor in complex with DNA 提交 2014-06-04	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 蛋白–DNA 同源多聚体；蛋白 × 2 PDB 声明：tetrameric	链 A 593–671（79 aa）链 B 593–671（79 aa）	未记录	ZN ZINC ION × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M sodium malonate, 12 % PEG 3350	分辨率 2.39 Å R-free 0.258
4UDA MR in complex with dexamethasone 提交 2014-12-09	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 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 735–984（250 aa）片段：LIGAND BINDING DOMAIN, RESIDUES 735-984	突变：YES	GOL GLYCEROL × 1 DEX DEXAMETHASONE × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 7.5；30% PEG4000, 0.1M NACL, 0.2M PIPES PH 7.5	分辨率 2.03 Å R-free 0.240
4UDB MR in complex with desisobutyrylciclesonide 提交 2014-12-09	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 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 735–984（250 aa）片段：LIGAND BINDING DOMAIN, RESIDUES 735-984	突变：YES	DMS DIMETHYL SULFOXIDE × 1 GOL GLYCEROL × 1 SO4 SULFATE ION × 1 CV7 DESISOBUYTYRYL CICLESONIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；18% PEG4K, 0.14M LISO4, 85MM TRIS PH 8.5, 15% GLYCEROL	分辨率 2.36 Å R-free 0.218
5HCV Identification of Spirooxindole and Dibenzoxazepine Motifs as Potent Mineralocorticoid Receptor Antagonists 提交 2016-01-04	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 732–984（253 aa）片段：ligand-binding domain (UNP residues 732-984)	突变：C808S	60R 6-[(~{E})-(3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene)methyl]-4~{H}-1,4-benzoxazin-3-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；294 K；1uL of protein complex at 8-10mg protein/ml is mixed with an equal volume of reservoir solution composed of 100mM Tris-HCl pH=8.0, 200mM NaCl, 5% (v/v) glycerol, 16%(w/v) PEG3350	分辨率 2.50 Å R-free 0.256
5HCV Identification of Spirooxindole and Dibenzoxazepine Motifs as Potent Mineralocorticoid Receptor Antagonists 提交 2016-01-04	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 732–984（253 aa）片段：ligand-binding domain (UNP residues 732-984)	突变：C808S	60R 6-[(~{E})-(3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene)methyl]-4~{H}-1,4-benzoxazin-3-one × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；294 K；1uL of protein complex at 8-10mg protein/ml is mixed with an equal volume of reservoir solution composed of 100mM Tris-HCl pH=8.0, 200mM NaCl, 5% (v/v) glycerol, 16%(w/v) PEG3350	分辨率 2.50 Å R-free 0.256
5HCV Identification of Spirooxindole and Dibenzoxazepine Motifs as Potent Mineralocorticoid Receptor Antagonists 提交 2016-01-04	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 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 732–984（253 aa）片段：ligand-binding domain (UNP residues 732-984)	突变：C808S	60R 6-[(~{E})-(3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene)methyl]-4~{H}-1,4-benzoxazin-3-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；294 K；1uL of protein complex at 8-10mg protein/ml is mixed with an equal volume of reservoir solution composed of 100mM Tris-HCl pH=8.0, 200mM NaCl, 5% (v/v) glycerol, 16%(w/v) PEG3350	分辨率 2.50 Å R-free 0.256
5L7E MCR IN COMPLEX WITH ligand 提交 2016-06-03	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 A 735–984（250 aa）	未记录	NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 SO4 SULFATE ION × 1 EDO 1,2-ETHANEDIOL × 2 6Q0 ~{N}-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]benzenesulfonamide × 1	X-RAY DIFFRACTION X-ray结晶条件 EVAPORATION；293 K；1.6 M AMS 0.1 M CHES pH 9.5 15% EG 10% Morpheus F12	分辨率 1.86 Å R-free 0.197
5L7G MCR IN COMPLEX WITH ligand 提交 2016-06-03	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 A 739–988（250 aa）	未记录	EDO 1,2-ETHANEDIOL × 1 6QE ~{N}-[[4-[5-[[2,3-bis(fluoranyl)phenoxy]methyl]-3-methyl-1,2-oxazol-4-yl]phenyl]methyl]-1-methyl-cyclopropane-1-sulfonamide × 1	X-RAY DIFFRACTION X-ray结晶条件 EVAPORATION；293 K；0.9 M AMS 0.1 M CHES pH 9.5 +10% Morpheus C9	分辨率 2.01 Å R-free 0.243
5L7H MCR IN COMPLEX WITH ligand 提交 2016-06-03	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 A 735–984（250 aa）	未记录	6QG 3-methyl-5,8-dioxa-17lambda-thia-4,18-diazatetracyclo[18.2.2.1,.0]pentacosa-1(22),2(6),3,9,11,13(25),20,23-octaene-17,17-dione × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 EVAPORATION；293 K；0.9 M AMS 0.1 M CHES pH 9.5 +10% Morpheus G5	分辨率 1.84 Å R-free 0.224
5MWP The structure of MR in complex with AZD9977. 提交 2017-01-19	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 735–984（250 aa）	突变：C808S, C910S	ECV 2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；0.9 M (NH4)2SO4, 0.1 M CHES pH 9.5, and 10% (v/v) of conditions E5 from the Morpheus Screen (Molecular Dimensions).	分辨率 1.82 Å R-free 0.242
5MWY The structure of MR in complex with eplerenone. 提交 2017-01-20	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 735–984（250 aa）	未记录	YNU eplerenone × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；0.9 M (NH4)2SO4, 0.1 M CHES pH 9.5, and 10% (v/v) of conditions G6 from the Morpheus Screen (Molecular Dimensions)	分辨率 1.75 Å R-free 0.245
6GEV Mineralocorticoid receptor in complex with (s)-13 提交 2018-04-27	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 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 735–984（250 aa）	未记录	GOL GLYCEROL × 3 EWN 6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；0.9 M (NH4)2SO4, 3.5% 1,4-butanediol, 0.1 M CHES pH 9.5	分辨率 1.54 Å R-free 0.190
6GG8 Mineralocorticoid receptor in complex with (s)-13 提交 2018-05-03	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 A 735–984（250 aa）	未记录	MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 EY8 [(3~{R})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；0.9M (NH4)2SO4, 0.1 M CHES pH9.5, 10% (v/v) of condition C8 of the Morpheus Screen (Molecular Dimension)	分辨率 1.80 Å R-free 0.228
6GGG Mineralocorticoid receptor in complex with (s)-13 提交 2018-05-03	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 A 735–984（250 aa）	未记录	CL CHLORIDE ION × 1 EYN 2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；Condition C2 of the morpheus screen (Molecular Dimension).	分辨率 1.71 Å R-free 0.192
6L88 Crystal structure of mineralocorticoid receptor ligand binding domain in complex with esaxerenone 提交 2019-11-05	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 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 735–984（250 aa）链 D 735–984（250 aa）	突变：C808S,C910S 突变：C808S,C910S	E6R 1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；2.0-2.5 M sodium nitrate, 0.1 M Tris-HCl pH 8.0	分辨率 3.00 Å R-free 0.307
6L88 Crystal structure of mineralocorticoid receptor ligand binding domain in complex with esaxerenone 提交 2019-11-05	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 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 B 735–984（250 aa）链 C 735–984（250 aa）	突变：C808S,C910S 突变：C808S,C910S	E6R 1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；2.0-2.5 M sodium nitrate, 0.1 M Tris-HCl pH 8.0	分辨率 3.00 Å R-free 0.307
9GC7 Mineralocorticoid receptor in complex with acylurea antagonists. 提交 2024-08-01	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 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 735–984（250 aa）	突变：C808S, S810L, C910S	MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 A1IJ6 (2S)-N-aminocarbonyl-2-[(4-cyano-6-cyclopropyl-cyclohexa-1,2,3,5-tetraen-1-yl)amino]propanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293.15 K；0.9 M AMS 0.1 M CHES pH 9.5 +10% Morpheus G8	分辨率 1.46 Å R-free 0.210

共 29 个其他 PDB 条目、42 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	MCR_HUMAN
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 2–255； UniProt 731–984 作者链 B； PDB构建体 2–255； UniProt 731–984 作者链 C； PDB构建体 2–255； UniProt 731–984

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	1ya3
沉积日期 deposition_date	2004-12-17
结构标题 title	Crystal structure of the human mineralocorticoid receptor ligand-binding domain bound to progesterone and harboring the S810L mutation responsible for a severe form of hypertension
关键词 keywords	;MINERALOCORTICOID RECEPTOR, STEROID RECEPTOR, NUCLEAR RECEPTOR TRANSCRIPTION REGULATION, ACTIVATING MUTATION, HYPERTENSION, TRANSCRIPTION ;; TRANSCRIPTION
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	46.30 Å
回转半径 Rg (电子) rg_electron	45.60 Å
零角强度 I(0) i0	84028100.00
分子量 molecular_weight	81029.0 kDa
排除体积 excluded_volume	103520 Å³
包络体积 envelope_volume	158070 Å³
水化壳体积 shell_volume	28807 Å³
包络直径 envelope_diameter	133.8 Å
壳层 Rg shell_rg	52.59 Å
包络 Rg envelope_rg	42.08 Å
形状 Rg shape_rg	45.61 Å
总 Rg total_rg	45.92 Å
总原子数 total_atoms	5707
残基数 n_residues	695
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	133.6 Å
Rg (实空间) rg_real	46.06 Å
Rg 误差 (实空间) rg_real_error	1.17 Å
I(0) (实空间) i0_real	8.4030e+07
I(0) 误差 (实空间) i0_real_error	1.5790e+06
Rg (倒空间) rg_reciprocal	46.30 Å
I(0) (倒空间) i0_reciprocal	84050000.0000
解质量估计 total_estimate	0.6030
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	3
主峰位置 r_peak_primary	74.7 Å
偏度 Skewness skewness	-0.340
峰度 Kurtosis kurtosis	-1.167
角度范围 angular_range	— – 0.1700 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	5540000.0000
实空间数据点数 n_real_points	35
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.013; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.797; Smooth: 0.000

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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 (3)

实体 1 Entity 1 polymer

描述 description	Mineralocorticoid receptor
分子量 formula_weight	29644.4 kDa
突变 mutation	S810L, C910A
来源方法 src_method	man
拷贝数 entity_count	3

聚合物 Polymer

聚合物类型 type	polypeptide(L)
链编号 strand_id	A,B,C
原子数 atom_count	5764

SSRALTPSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMCLLSFALSWRSYKHTNSQFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTKAPNNSGQSWQRFYQLTKLLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYFHRK

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	Escherichia coli

实体 2 Entity 2 non-polymer

描述 description	PROGESTERONE
分子量 formula_weight	314.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	3

实体 3 Entity 3 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	57

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7. 折叠分类 (SCOP + CATH) 6 domains

SCOP 2.08 (3 domains)

结构域编号 domain_id	d1ya3a_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.123 — Nuclear receptor ligand-binding domain
超家族 Superfamily superfamily	a.123.1 — Nuclear receptor ligand-binding domain
家族 Family family	a.123.1.1 — Nuclear receptor ligand-binding domain

结构域编号 domain_id	d1ya3b_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.123 — Nuclear receptor ligand-binding domain
超家族 Superfamily superfamily	a.123.1 — Nuclear receptor ligand-binding domain
家族 Family family	a.123.1.1 — Nuclear receptor ligand-binding domain

结构域编号 domain_id	d1ya3c_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.123 — Nuclear receptor ligand-binding domain
超家族 Superfamily superfamily	a.123.1 — Nuclear receptor ligand-binding domain
家族 Family family	a.123.1.1 — Nuclear receptor ligand-binding domain

CATH v4.4 (3 domains)

结构域编号 domain_id	1ya3A00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	565 — Retinoid X Receptor
同源超家族 H-superfamily homologous superfamily	10 — Retinoid X Receptor

结构域编号 domain_id	1ya3B00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	565 — Retinoid X Receptor
同源超家族 H-superfamily homologous superfamily	10 — Retinoid X Receptor

结构域编号 domain_id	1ya3C00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	565 — Retinoid X Receptor
同源超家族 H-superfamily homologous superfamily	10 — Retinoid X Receptor

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8. 引用文献 (1)

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晶胞边长 a length_a	120.724 Å
晶胞边长 b length_b	120.724 Å
晶胞边长 c length_c	42.508 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	90.00 °
晶胞夹角 γ angle_gamma	120.00 °
晶胞分子数 Z z_pdb	9

空间群 space_group	P 31
空间群编号 int_tables_number	144
晶系 crystal_system	—

分辨率 resolution	2.340 Å
最低分辨率 resolution_low	18.720 Å
R 因子 r_factor	0.2520
R_work r_work	0.2370
R_free r_free	0.2840

fit	/app/data/saxs_computation/ya/1ya3/1ya3.fit
pddf	/app/data/pr_computation/ya/1ya3/1ya3.pr.out
profile	/app/data/saxs_computation/ya/1ya3/1ya3.dat