1xbt

Crystal Structure of Human Thymidine Kinase 1

Method: X-RAY DIFFRACTION D_max: 131.2 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	1xbt
沉积日期 deposition_date	2004-08-31
结构标题 title	Crystal Structure of Human Thymidine Kinase 1
关键词 keywords	DEOXYRIBONUCLEOSIDE KINASE, ZINC-BINDING DOMAIN, FEEDBACK INHIBITOR, Transferase; TRANSFERASE
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	39.15 Å
回转半径 Rg (电子) rg_electron	39.34 Å
零角强度 I(0) i0	325232000.00
分子量 molecular_weight	147290.0 kDa
排除体积 excluded_volume	184630 Å³
包络体积 envelope_volume	235250 Å³
水化壳体积 shell_volume	50647 Å³
包络直径 envelope_diameter	142.4 Å
壳层 Rg shell_rg	43.98 Å
包络 Rg envelope_rg	38.99 Å
形状 Rg shape_rg	39.34 Å
总 Rg total_rg	39.58 Å
总原子数 total_atoms	10238
残基数 n_residues	1289
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	131.2 Å
Rg (实空间) rg_real	39.41 Å
Rg 误差 (实空间) rg_real_error	1.43 Å
I(0) (实空间) i0_real	3.2520e+08
I(0) 误差 (实空间) i0_real_error	6.3120e+06
Rg (倒空间) rg_reciprocal	39.26 Å
I(0) (倒空间) i0_reciprocal	325200000.0000
解质量估计 total_estimate	0.8222
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	3
主峰位置 r_peak_primary	36.1 Å
偏度 Skewness skewness	0.435
峰度 Kurtosis kurtosis	-0.573
角度范围 angular_range	— – 0.2000 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	106200000.0000
实空间数据点数 n_real_points	41
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.648; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.915; Smooth: 0.826

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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 (5)

Entity 1 polymer

描述 description	Thymidine kinase, cytosolic
分子量 formula_weight	21327.0 kDa
EC 编号 ec_number	2.7.1.21
来源方法 src_method	man
拷贝数 entity_count	8

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D,E,F,G,H
原子数 atom_count	10451

MSCINLPTVLPGSPSKTRGQIQVILGPMFSGKSTELMRRVRRFQIAQYKCLVIKYAKDTRYSSSFCTHDRNTMEALPACLLRDVAQEALGVAVIGIDEGQFFPDIVEFCEAMANAGKTVIVAALDGTFQRKPFGAILNLVPLAESVVKLTAVCMECFREAAYTKRLGTEKEVEVIGGADKYHSVCRLCYFKKA

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	ZINC ION
分子量 formula_weight	65.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	8

Entity 3 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	8

Entity 4 non-polymer

描述 description	THYMIDINE-5'-TRIPHOSPHATE
分子量 formula_weight	482.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	8

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	213

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6. 折叠分类 (SCOP + CATH) 32 domains

SCOP 2.08 (16 domains)

结构域编号 domain_id	d1xbta1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.37 — P-loop containing nucleoside triphosphate hydrolases
超家族 Superfamily superfamily	c.37.1 — P-loop containing nucleoside triphosphate hydrolases
家族 Family family	c.37.1.24 — Type II thymidine kinase

结构域编号 domain_id	d1xbta2
类 Class class	g — Small proteins
折叠类型 Fold fold	g.39 — Glucocorticoid receptor-like (DNA-binding domain)
超家族 Superfamily superfamily	g.39.1 — Glucocorticoid receptor-like (DNA-binding domain)
家族 Family family	g.39.1.14 — Type II thymidine kinase zinc finger

结构域编号 domain_id	d1xbtb1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.37 — P-loop containing nucleoside triphosphate hydrolases
超家族 Superfamily superfamily	c.37.1 — P-loop containing nucleoside triphosphate hydrolases
家族 Family family	c.37.1.24 — Type II thymidine kinase

结构域编号 domain_id	d1xbtb2
类 Class class	g — Small proteins
折叠类型 Fold fold	g.39 — Glucocorticoid receptor-like (DNA-binding domain)
超家族 Superfamily superfamily	g.39.1 — Glucocorticoid receptor-like (DNA-binding domain)
家族 Family family	g.39.1.14 — Type II thymidine kinase zinc finger

结构域编号 domain_id	d1xbtc1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.37 — P-loop containing nucleoside triphosphate hydrolases
超家族 Superfamily superfamily	c.37.1 — P-loop containing nucleoside triphosphate hydrolases
家族 Family family	c.37.1.24 — Type II thymidine kinase

结构域编号 domain_id	d1xbtc2
类 Class class	g — Small proteins
折叠类型 Fold fold	g.39 — Glucocorticoid receptor-like (DNA-binding domain)
超家族 Superfamily superfamily	g.39.1 — Glucocorticoid receptor-like (DNA-binding domain)
家族 Family family	g.39.1.14 — Type II thymidine kinase zinc finger

结构域编号 domain_id	d1xbtd1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.37 — P-loop containing nucleoside triphosphate hydrolases
超家族 Superfamily superfamily	c.37.1 — P-loop containing nucleoside triphosphate hydrolases
家族 Family family	c.37.1.24 — Type II thymidine kinase

结构域编号 domain_id	d1xbtd2
类 Class class	g — Small proteins
折叠类型 Fold fold	g.39 — Glucocorticoid receptor-like (DNA-binding domain)
超家族 Superfamily superfamily	g.39.1 — Glucocorticoid receptor-like (DNA-binding domain)
家族 Family family	g.39.1.14 — Type II thymidine kinase zinc finger

结构域编号 domain_id	d1xbte1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.37 — P-loop containing nucleoside triphosphate hydrolases
超家族 Superfamily superfamily	c.37.1 — P-loop containing nucleoside triphosphate hydrolases
家族 Family family	c.37.1.24 — Type II thymidine kinase

结构域编号 domain_id	d1xbte2
类 Class class	g — Small proteins
折叠类型 Fold fold	g.39 — Glucocorticoid receptor-like (DNA-binding domain)
超家族 Superfamily superfamily	g.39.1 — Glucocorticoid receptor-like (DNA-binding domain)
家族 Family family	g.39.1.14 — Type II thymidine kinase zinc finger

结构域编号 domain_id	d1xbtf1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.37 — P-loop containing nucleoside triphosphate hydrolases
超家族 Superfamily superfamily	c.37.1 — P-loop containing nucleoside triphosphate hydrolases
家族 Family family	c.37.1.24 — Type II thymidine kinase

结构域编号 domain_id	d1xbtf2
类 Class class	g — Small proteins
折叠类型 Fold fold	g.39 — Glucocorticoid receptor-like (DNA-binding domain)
超家族 Superfamily superfamily	g.39.1 — Glucocorticoid receptor-like (DNA-binding domain)
家族 Family family	g.39.1.14 — Type II thymidine kinase zinc finger

结构域编号 domain_id	d1xbtg1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.37 — P-loop containing nucleoside triphosphate hydrolases
超家族 Superfamily superfamily	c.37.1 — P-loop containing nucleoside triphosphate hydrolases
家族 Family family	c.37.1.24 — Type II thymidine kinase

结构域编号 domain_id	d1xbtg2
类 Class class	g — Small proteins
折叠类型 Fold fold	g.39 — Glucocorticoid receptor-like (DNA-binding domain)
超家族 Superfamily superfamily	g.39.1 — Glucocorticoid receptor-like (DNA-binding domain)
家族 Family family	g.39.1.14 — Type II thymidine kinase zinc finger

结构域编号 domain_id	d1xbth1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.37 — P-loop containing nucleoside triphosphate hydrolases
超家族 Superfamily superfamily	c.37.1 — P-loop containing nucleoside triphosphate hydrolases
家族 Family family	c.37.1.24 — Type II thymidine kinase

结构域编号 domain_id	d1xbth2
类 Class class	g — Small proteins
折叠类型 Fold fold	g.39 — Glucocorticoid receptor-like (DNA-binding domain)
超家族 Superfamily superfamily	g.39.1 — Glucocorticoid receptor-like (DNA-binding domain)
家族 Family family	g.39.1.14 — Type II thymidine kinase zinc finger

CATH v4.4 (16 domains)

结构域编号 domain_id	1xbtA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	300 — P-loop containing nucleotide triphosphate hydrolases

结构域编号 domain_id	1xbtA02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	60 — Wheat Germ Agglutinin (Isolectin 2); domain 1
同源超家族 H-superfamily homologous superfamily	20 —

结构域编号 domain_id	1xbtB01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	300 — P-loop containing nucleotide triphosphate hydrolases

结构域编号 domain_id	1xbtB02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	60 — Wheat Germ Agglutinin (Isolectin 2); domain 1
同源超家族 H-superfamily homologous superfamily	20 —

结构域编号 domain_id	1xbtC01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	300 — P-loop containing nucleotide triphosphate hydrolases

结构域编号 domain_id	1xbtC02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	60 — Wheat Germ Agglutinin (Isolectin 2); domain 1
同源超家族 H-superfamily homologous superfamily	20 —

结构域编号 domain_id	1xbtD01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	300 — P-loop containing nucleotide triphosphate hydrolases

结构域编号 domain_id	1xbtD02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	60 — Wheat Germ Agglutinin (Isolectin 2); domain 1
同源超家族 H-superfamily homologous superfamily	20 —

结构域编号 domain_id	1xbtE01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	300 — P-loop containing nucleotide triphosphate hydrolases

结构域编号 domain_id	1xbtE02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	60 — Wheat Germ Agglutinin (Isolectin 2); domain 1
同源超家族 H-superfamily homologous superfamily	20 —

结构域编号 domain_id	1xbtF01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	300 — P-loop containing nucleotide triphosphate hydrolases

结构域编号 domain_id	1xbtF02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	60 — Wheat Germ Agglutinin (Isolectin 2); domain 1
同源超家族 H-superfamily homologous superfamily	20 —

结构域编号 domain_id	1xbtG01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	300 — P-loop containing nucleotide triphosphate hydrolases

结构域编号 domain_id	1xbtG02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	60 — Wheat Germ Agglutinin (Isolectin 2); domain 1
同源超家族 H-superfamily homologous superfamily	20 —

结构域编号 domain_id	1xbtH01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	300 — P-loop containing nucleotide triphosphate hydrolases

结构域编号 domain_id	1xbtH02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	60 — Wheat Germ Agglutinin (Isolectin 2); domain 1
同源超家族 H-superfamily homologous superfamily	20 —

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7. 引用文献 (1)

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晶胞边长 a length_a	157.672 Å
晶胞边长 b length_b	123.177 Å
晶胞边长 c length_c	116.000 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	130.20 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	32

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	2.400 Å
最低分辨率 resolution_low	42.070 Å
R 因子 r_factor	0.2029
R_work r_work	0.2013
R_free r_free	0.2320

fit	/app/data/saxs_computation/xb/1xbt/1xbt.fit
pddf	/app/data/pr_computation/xb/1xbt/1xbt.pr.out
profile	/app/data/saxs_computation/xb/1xbt/1xbt.dat