1gsf

GLUTATHIONE TRANSFERASE A1-1 COMPLEXED WITH ETHACRYNIC ACID

Method: X-RAY DIFFRACTION D_max: 112.5 Å Quality: GOOD

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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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1gsf
沉积日期 deposition_date	1995-06-09
结构标题 title	GLUTATHIONE TRANSFERASE A1-1 COMPLEXED WITH ETHACRYNIC ACID
关键词 keywords	A1-1, TRANSFERASE (GLUTATHIONE); TRANSFERASE (GLUTATHIONE)
实验方法 method	X-RAY DIFFRACTION

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2. SAXS 参数 (CRYSOL 理论计算) 2. SAXS Parameters (CRYSOL)

回转半径 Rg (Guinier) rg_guinier	34.63 Å
回转半径 Rg (电子) rg_electron	34.08 Å
零角强度 I(0) i0	147387000.00
分子量 molecular_weight	103230.0 kDa
排除体积 excluded_volume	131920 Å³
包络体积 envelope_volume	168410 Å³
水化壳体积 shell_volume	41306 Å³
包络直径 envelope_diameter	113.6 Å
壳层 Rg shell_rg	40.53 Å
包络 Rg envelope_rg	33.45 Å
形状 Rg shape_rg	34.08 Å
总 Rg total_rg	34.61 Å
总原子数 total_atoms	7260
残基数 n_residues	884
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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3. P(r) 距离分布 (GNOM 反演) 3. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax	112.5 Å
Rg (实空间) rg_real	34.67 Å
Rg 误差 (实空间) rg_real_error	0.85 Å
I(0) (实空间) i0_real	1.4740e+08
I(0) 误差 (实空间) i0_real_error	2.6580e+06
Rg (倒空间) rg_reciprocal	34.64 Å
I(0) (倒空间) i0_reciprocal	147400000.0000
解质量估计 total_estimate	0.8872
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	34.2 Å
偏度 Skewness skewness	0.317
峰度 Kurtosis kurtosis	-0.645
角度范围 angular_range	— – 0.2300 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	45540000.0000
实空间数据点数 n_real_points	47
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.873; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.982; Smooth: 0.929

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4. 晶体学与实验 4. Crystallography & Experiment

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5. 实体与聚合体信息 (3)

Entity 1 polymer

描述 description	GLUTATHIONE TRANSFERASE A1-1
分子量 formula_weight	25538.9 kDa
EC 编号 ec_number	2.5.1.18
来源方法 src_method	man
拷贝数 entity_count	4

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D
原子数 atom_count	7454

AEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVCPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIFRF

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

Entity 2 non-polymer

描述 description	ETHACRYNIC ACID
分子量 formula_weight	303.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

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	150

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6. 折叠分类 (SCOP + CATH) 16 domains

SCOP 2.08 (8 domains)

结构域编号 domain_id	d1gsfa1
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	d1gsfa2
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	d1gsfb1
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	d1gsfb2
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	d1gsfc1
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	d1gsfc2
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	d1gsfd1
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	d1gsfd2
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

CATH v4.4 (8 domains)

结构域编号 domain_id	1gsfA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	30 — Glutaredoxin
同源超家族 H-superfamily homologous superfamily	10 — Glutaredoxin

结构域编号 domain_id	1gsfA02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	1050 — Glutathione S-transferase Yfyf (Class Pi); Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	1gsfB01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	30 — Glutaredoxin
同源超家族 H-superfamily homologous superfamily	10 — Glutaredoxin

结构域编号 domain_id	1gsfB02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	1050 — Glutathione S-transferase Yfyf (Class Pi); Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	1gsfC01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	30 — Glutaredoxin
同源超家族 H-superfamily homologous superfamily	10 — Glutaredoxin

结构域编号 domain_id	1gsfC02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	1050 — Glutathione S-transferase Yfyf (Class Pi); Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	1gsfD01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	30 — Glutaredoxin
同源超家族 H-superfamily homologous superfamily	10 — Glutaredoxin

结构域编号 domain_id	1gsfD02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	1050 — Glutathione S-transferase Yfyf (Class Pi); Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 —

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7. 引用文献 (2)

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晶胞边长 a length_a	101.800 Å
晶胞边长 b length_b	95.600 Å
晶胞边长 c length_c	105.300 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	92.20 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	16

空间群 space_group	C 1 2 1
空间群编号 int_tables_number	5
晶系 crystal_system	—

分辨率 resolution	2.700 Å
最低分辨率 resolution_low	7.500 Å
R 因子 r_factor	0.2290
R_work r_work	0.2290
R_free r_free	0.2610

fit	/app/data/saxs_computation/gs/1gsf/1gsf.fit
pddf	/app/data/pr_computation/gs/1gsf/1gsf.pr.out
profile	/app/data/saxs_computation/gs/1gsf/1gsf.dat