2cvd

Crystal structure analysis of human hematopoietic prostaglandin D synthase complexed with HQL-79

Method: X-RAY DIFFRACTION D_max: 118.7 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

▼

1. 结构基本信息 1. Structure Basics

条目编号 entry_id	2cvd
沉积日期 deposition_date	2005-06-02
结构标题 title	Crystal structure analysis of human hematopoietic prostaglandin D synthase complexed with HQL-79
关键词 keywords	glutathione-S-transferase, Isomerase; ISOMERASE
实验方法 method	X-RAY DIFFRACTION

▼

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

回转半径 Rg (Guinier) rg_guinier	34.93 Å
回转半径 Rg (电子) rg_electron	34.72 Å
零角强度 I(0) i0	134897000.00
分子量 molecular_weight	96332.0 kDa
排除体积 excluded_volume	121730 Å³
包络体积 envelope_volume	152790 Å³
水化壳体积 shell_volume	38116 Å³
包络直径 envelope_diameter	119.7 Å
壳层 Rg shell_rg	39.60 Å
包络 Rg envelope_rg	34.36 Å
形状 Rg shape_rg	34.72 Å
总 Rg total_rg	35.06 Å
总原子数 total_atoms	6788
残基数 n_residues	792
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

▼

3. P(r) 距离分布 (GNOM 反演) 3. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax	118.7 Å
Rg (实空间) rg_real	35.18 Å
Rg 误差 (实空间) rg_real_error	0.94 Å
I(0) (实空间) i0_real	1.3490e+08
I(0) 误差 (实空间) i0_real_error	2.2700e+06
Rg (倒空间) rg_reciprocal	35.03 Å
I(0) (倒空间) i0_reciprocal	134900000.0000
解质量估计 total_estimate	0.8173
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	31.7 Å
偏度 Skewness skewness	0.474
峰度 Kurtosis kurtosis	-0.580
角度范围 angular_range	— – 0.2250 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	95290000.0000
实空间数据点数 n_real_points	46
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.635; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.803; Smooth: 0.914

▶

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

▶

5. 实体与聚合体信息 (6)

Entity 1 polymer

描述 description	Glutathione-requiring prostaglandin D synthase
分子量 formula_weight	23256.7 kDa
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	8172

PNYKLTYFNMRGRAEIIRYIFAYLDIQYEDHRIEQADWPEIKSTLPFGKIPILEVDGLTLHQSLAIARYLTKNTDLAGNTEMEQCHVDAIVDTLDDFMSCFPWAEKKQDVKEQMFNELLTYNAPHLMQDLDTYLGGREWLIGMSVTWADFYWEICSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKL

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	MAGNESIUM ION
分子量 formula_weight	24.3 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 3 non-polymer

描述 description	GLUTATHIONE
分子量 formula_weight	307.3 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

Entity 4 non-polymer

描述 description	4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERIDINE
分子量 formula_weight	377.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

Entity 5 non-polymer

描述 description	GLYCEROL
分子量 formula_weight	92.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	7

Entity 6 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	1384

▼

6. 折叠分类 (SCOP + CATH) 16 domains

SCOP 2.08 (8 domains)

结构域编号 domain_id	d2cvda1
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	d2cvda2
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	d2cvdb1
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	d2cvdb2
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	d2cvdc1
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	d2cvdc2
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	d2cvdd1
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	d2cvdd2
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	2cvdA01
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	2cvdA02
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	2cvdB01
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	2cvdB02
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	2cvdC01
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	2cvdC02
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	2cvdD01
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	2cvdD02
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 —

▶

7. 引用文献 (1)

▶

晶胞边长 a length_a	46.937 Å
晶胞边长 b length_b	49.085 Å
晶胞边长 c length_c	93.137 Å
晶胞夹角 α angle_alpha	85.83 °
晶胞夹角 β angle_beta	88.71 °
晶胞夹角 γ angle_gamma	89.98 °
晶胞分子数 Z z_pdb	4

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

分辨率 resolution	1.450 Å
最低分辨率 resolution_low	34.980 Å
R 因子 r_factor	0.1920
R_work r_work	0.1920
R_free r_free	0.2090

fit	/app/data/saxs_computation/cv/2cvd/2cvd.fit
pddf	/app/data/pr_computation/cv/2cvd/2cvd.pr.out
profile	/app/data/saxs_computation/cv/2cvd/2cvd.dat