SAXSdb — 1ags

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

GLUTATHIONE S-TRANSFERASE ALPHA

synthetic construct

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	蛋白同源多聚体同源多聚体蛋白 × 2 PDB 声明：dimeric（2）与蛋白拷贝数一致	链 A； UniProt 1–221 链 B； UniProt 1–221	未记录	GTX S-HEXYLGLUTATHIONE × 2	X-RAY DIFFRACTION mmCIF 未提供已读取环境条件	分辨率 2.50 Å

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 1AGS	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
2VCT Glutathione transferase A2-2 in complex with delta-4-andostrene-3-17- dione 提交 2007-09-27	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 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 1–222（222 aa）链 B 1–222（222 aa）	未记录	ASD 4-ANDROSTENE-3-17-DIONE × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.8；HANGING DROP VAPOUR TECHNIQUE WAS USED. 5 UL OF RESERVOIR SOLUTION [100 MM TRIS-HCL PH 7.8, 18% (V/V) PEG 4000, AND 2 MM DITHIOTHREITOL] WAS MIXED WITH 5 UL OF PROTEIN SOLUTION (10 MG/ML IN 10 MM TRIS-HCL PH 7.8), 1UL OF 200 MM SPERMINE AND 1UL OF 20 MM ANDROSTENE DIONE.	分辨率 2.10 Å R-free 0.288
2VCT Glutathione transferase A2-2 in complex with delta-4-andostrene-3-17- dione 提交 2007-09-27	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 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 C 1–222（222 aa）链 D 1–222（222 aa）	未记录	ASD 4-ANDROSTENE-3-17-DIONE × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.8；HANGING DROP VAPOUR TECHNIQUE WAS USED. 5 UL OF RESERVOIR SOLUTION [100 MM TRIS-HCL PH 7.8, 18% (V/V) PEG 4000, AND 2 MM DITHIOTHREITOL] WAS MIXED WITH 5 UL OF PROTEIN SOLUTION (10 MG/ML IN 10 MM TRIS-HCL PH 7.8), 1UL OF 200 MM SPERMINE AND 1UL OF 20 MM ANDROSTENE DIONE.	分辨率 2.10 Å R-free 0.288
2VCT Glutathione transferase A2-2 in complex with delta-4-andostrene-3-17- dione 提交 2007-09-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 E 1–222（222 aa）链 F 1–222（222 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.8；HANGING DROP VAPOUR TECHNIQUE WAS USED. 5 UL OF RESERVOIR SOLUTION [100 MM TRIS-HCL PH 7.8, 18% (V/V) PEG 4000, AND 2 MM DITHIOTHREITOL] WAS MIXED WITH 5 UL OF PROTEIN SOLUTION (10 MG/ML IN 10 MM TRIS-HCL PH 7.8), 1UL OF 200 MM SPERMINE AND 1UL OF 20 MM ANDROSTENE DIONE.	分辨率 2.10 Å R-free 0.288
2VCT Glutathione transferase A2-2 in complex with delta-4-andostrene-3-17- dione 提交 2007-09-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 G 1–222（222 aa）链 H 1–222（222 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.8；HANGING DROP VAPOUR TECHNIQUE WAS USED. 5 UL OF RESERVOIR SOLUTION [100 MM TRIS-HCL PH 7.8, 18% (V/V) PEG 4000, AND 2 MM DITHIOTHREITOL] WAS MIXED WITH 5 UL OF PROTEIN SOLUTION (10 MG/ML IN 10 MM TRIS-HCL PH 7.8), 1UL OF 200 MM SPERMINE AND 1UL OF 20 MM ANDROSTENE DIONE.	分辨率 2.10 Å R-free 0.288
2WJU Glutathione transferase A2-2 in complex with glutathione 提交 2009-05-29	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 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 1–222（222 aa）链 B 1–222（222 aa）	未记录	GSH Glutathione × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；THE CRYSTALS WERE OBTAINED BY HANGING DROP VAPOUR TECHNIQUE BY MIXING 5 UL OF RESERVOIR SOLUTION [100 MM TRIS-HCL PH 7.8, 18% (V/V) PEG 4000, AND 2 MM DITHIOTHREITOL] WITH 5 UL OF PROTEIN SOLUTION (10 MG/ML IN 10 MM TRIS-HCL PH 7.8), 1UL OF 200 MM SPERMINE AND 1 UL OF 25 MM GLUTATHIONE	分辨率 2.30 Å R-free 0.297
2WJU Glutathione transferase A2-2 in complex with glutathione 提交 2009-05-29	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 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 C 1–222（222 aa）链 D 1–222（222 aa）	未记录	GSH Glutathione × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；THE CRYSTALS WERE OBTAINED BY HANGING DROP VAPOUR TECHNIQUE BY MIXING 5 UL OF RESERVOIR SOLUTION [100 MM TRIS-HCL PH 7.8, 18% (V/V) PEG 4000, AND 2 MM DITHIOTHREITOL] WITH 5 UL OF PROTEIN SOLUTION (10 MG/ML IN 10 MM TRIS-HCL PH 7.8), 1UL OF 200 MM SPERMINE AND 1 UL OF 25 MM GLUTATHIONE	分辨率 2.30 Å R-free 0.297
2WJU Glutathione transferase A2-2 in complex with glutathione 提交 2009-05-29	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 E 1–222（222 aa）链 F 1–222（222 aa）	未记录	GSH Glutathione × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；THE CRYSTALS WERE OBTAINED BY HANGING DROP VAPOUR TECHNIQUE BY MIXING 5 UL OF RESERVOIR SOLUTION [100 MM TRIS-HCL PH 7.8, 18% (V/V) PEG 4000, AND 2 MM DITHIOTHREITOL] WITH 5 UL OF PROTEIN SOLUTION (10 MG/ML IN 10 MM TRIS-HCL PH 7.8), 1UL OF 200 MM SPERMINE AND 1 UL OF 25 MM GLUTATHIONE	分辨率 2.30 Å R-free 0.297
2WJU Glutathione transferase A2-2 in complex with glutathione 提交 2009-05-29	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 G 1–222（222 aa）链 H 1–222（222 aa）	未记录	GSH Glutathione × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；THE CRYSTALS WERE OBTAINED BY HANGING DROP VAPOUR TECHNIQUE BY MIXING 5 UL OF RESERVOIR SOLUTION [100 MM TRIS-HCL PH 7.8, 18% (V/V) PEG 4000, AND 2 MM DITHIOTHREITOL] WITH 5 UL OF PROTEIN SOLUTION (10 MG/ML IN 10 MM TRIS-HCL PH 7.8), 1UL OF 200 MM SPERMINE AND 1 UL OF 25 MM GLUTATHIONE	分辨率 2.30 Å R-free 0.297
4ACS Crystal structure of mutant GST A2-2 with enhanced catalytic efficiency with azathioprine 提交 2011-12-19	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 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 1–221（221 aa）链 B 1–221（221 aa）	突变：YES 突变：YES	GSH Glutathione × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.8；CRYSTALS WERE GROWN BY HANING DROP METHOD BY MIXING EQUAL VOLUMES (4 UL) OF PROTEIN (10 MG/ML)AND GLUTATHIONE S-CONJUGATE (5 MM) MIXTURE AND RESERVOIR SOLUTION CONTAINING 9-14% PEG 4000 AND 2 MM DTT IN 100 MM TRIS-HCL (PH 7.8) WITH ADDITIONAL OCTYL D-BETA- GLUCOPYRANOSIDE TO A FINAL CONCENTRATION OF 0.1% (W/V)	分辨率 2.10 Å R-free 0.321
4ACS Crystal structure of mutant GST A2-2 with enhanced catalytic efficiency with azathioprine 提交 2011-12-19	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 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 C 1–221（221 aa）链 D 1–221（221 aa）	突变：YES 突变：YES	GSH Glutathione × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.8；CRYSTALS WERE GROWN BY HANING DROP METHOD BY MIXING EQUAL VOLUMES (4 UL) OF PROTEIN (10 MG/ML)AND GLUTATHIONE S-CONJUGATE (5 MM) MIXTURE AND RESERVOIR SOLUTION CONTAINING 9-14% PEG 4000 AND 2 MM DTT IN 100 MM TRIS-HCL (PH 7.8) WITH ADDITIONAL OCTYL D-BETA- GLUCOPYRANOSIDE TO A FINAL CONCENTRATION OF 0.1% (W/V)	分辨率 2.10 Å R-free 0.321

共 3 个其他 PDB 条目、10 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	GSTA2_HUMAN
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 1–221； UniProt 1–221 作者链 B； PDB构建体 1–221； UniProt 1–221

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。

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2. 结构基本信息 2. Structure Basics

条目编号 entry_id	1ags
沉积日期 deposition_date	1995-01-23
结构标题 title	A SURFACE MUTANT (G82R) OF A HUMAN ALPHA-GLUTATHIONE S-TRANSFERASE SHOWS DECREASED THERMAL STABILITY AND A NEW MODE OF MOLECULAR ASSOCIATION IN THE CRYSTAL
关键词 keywords	TRANSFERASE (GLUTATHIONE); TRANSFERASE (GLUTATHIONE)
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	22.42 Å
回转半径 Rg (电子) rg_electron	21.56 Å
零角强度 I(0) i0	38493800.00
分子量 molecular_weight	52082.0 kDa
排除体积 excluded_volume	64642 Å³
包络体积 envelope_volume	47859 Å³
水化壳体积 shell_volume	19926 Å³
包络直径 envelope_diameter	64.3 Å
壳层 Rg shell_rg	26.10 Å
包络 Rg envelope_rg	19.82 Å
形状 Rg shape_rg	21.08 Å
总 Rg total_rg	22.01 Å
总原子数 total_atoms	52
残基数 n_residues	—
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	75.0 Å
Rg (实空间) rg_real	22.23 Å
Rg 误差 (实空间) rg_real_error	0.43 Å
I(0) (实空间) i0_real	3.8490e+07
I(0) 误差 (实空间) i0_real_error	4.8580e+05
Rg (倒空间) rg_reciprocal	22.28 Å
I(0) (倒空间) i0_reciprocal	38490000.0000
解质量估计 total_estimate	0.8676
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	30.7 Å
偏度 Skewness skewness	0.011
峰度 Kurtosis kurtosis	-0.568
角度范围 angular_range	— – 0.3550 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	12150000.0000
实空间数据点数 n_real_points	67
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.762; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.990; Smooth: 1.000

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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 (2)

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7. 折叠分类 (SCOP + CATH) 4 domains

SCOP 2.08 (4 domains)

结构域编号 domain_id	d1agsa1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.45 — GST C-terminal domain-like
超家族 Superfamily superfamily	a.45.1 — GST C-terminal domain-like
家族 Family family	a.45.1.1 — Glutathione S-transferase (GST), C-terminal domain

结构域编号 domain_id	d1agsa2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.47 — Thioredoxin fold
超家族 Superfamily superfamily	c.47.1 — Thioredoxin-like
家族 Family family	c.47.1.5 — Glutathione S-transferase (GST), N-terminal domain

结构域编号 domain_id	d1agsb1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.45 — GST C-terminal domain-like
超家族 Superfamily superfamily	a.45.1 — GST C-terminal domain-like
家族 Family family	a.45.1.1 — Glutathione S-transferase (GST), C-terminal domain

结构域编号 domain_id	d1agsb2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.47 — Thioredoxin fold
超家族 Superfamily superfamily	c.47.1 — Thioredoxin-like
家族 Family family	c.47.1.5 — Glutathione S-transferase (GST), N-terminal domain

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8. 引用文献 (1)

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晶胞边长 a length_a	49.500 Å
晶胞边长 b length_b	92.900 Å
晶胞边长 c length_c	115.900 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	90.00 °
晶胞分子数 Z z_pdb	8

空间群 space_group	P 21 21 21
空间群编号 int_tables_number	19
晶系 crystal_system	—

分辨率 resolution	2.500 Å
最低分辨率 resolution_low	8.000 Å
R 因子 r_factor	0.3100
R_work r_work	0.3100
R_free r_free	—

描述 description	GLUTATHIONE S-TRANSFERASE ALPHA
分子量 formula_weight	25687.0 kDa
EC 编号 ec_number	2.5.1.18
来源方法 src_method	man
拷贝数 entity_count	2

聚合物类型 type	polypeptide(L)
链编号 strand_id	A,B
原子数 atom_count	494

A SURFACE MUTANT (G82R) OF A HUMAN ALPHA-GLUTATHIONE S-TRANSFERASE SHOWS DECREASED THERMAL STABILITY AND A NEW MODE OF MOLECULAR ASSOCIATION IN THE CRYSTAL

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

GLUTATHIONE S-TRANSFERASE ALPHA

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

6. 实体与聚合物信息 Entities & Polymers (2)

实体 1 Entity 1 polymer

聚合物 Polymer

来源 Source

实体 2 Entity 2 non-polymer

7. 折叠分类 (SCOP + CATH) 4 domains

SCOP 2.08 (4 domains)

8. 引用文献 (1)

9. 文件与曲线 (10)

Files (7)

Curves (3)

来源生物 organism	synthetic construct
NCBI 分类编号 ncbi_taxonomy_id	32630
宿主生物 host_organism	Escherichia coli

描述 description	S-HEXYLGLUTATHIONE
分子量 formula_weight	392.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

fit	/app/data/saxs_computation/ag/1ags/1ags.fit
pddf	/app/data/pr_computation/ag/1ags/1ags.pr.out
profile	/app/data/saxs_computation/ag/1ags/1ags.dat