1rfu

Crystal structure of pyridoxal kinase complexed with ADP and PLP

Method: X-RAY DIFFRACTION D_max: 155.3 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	1rfu
沉积日期 deposition_date	2003-11-10
结构标题 title	Crystal structure of pyridoxal kinase complexed with ADP and PLP
关键词 keywords	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	50.30 Å
回转半径 Rg (电子) rg_electron	49.88 Å
零角强度 I(0) i0	1225900000.00
分子量 molecular_weight	284150.0 kDa
排除体积 excluded_volume	352380 Å³
包络体积 envelope_volume	467600 Å³
水化壳体积 shell_volume	76756 Å³
包络直径 envelope_diameter	164.1 Å
壳层 Rg shell_rg	55.35 Å
包络 Rg envelope_rg	48.65 Å
形状 Rg shape_rg	49.86 Å
总 Rg total_rg	50.09 Å
总原子数 total_atoms	19856
残基数 n_residues	2496
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	155.3 Å
Rg (实空间) rg_real	50.16 Å
Rg 误差 (实空间) rg_real_error	1.27 Å
I(0) (实空间) i0_real	1.2260e+09
I(0) 误差 (实空间) i0_real_error	2.3130e+07
Rg (倒空间) rg_reciprocal	50.40 Å
I(0) (倒空间) i0_reciprocal	1226000000.0000
解质量估计 total_estimate	0.8592
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	75.2 Å
偏度 Skewness skewness	0.067
峰度 Kurtosis kurtosis	-0.604
角度范围 angular_range	— – 0.1550 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	95820000.0000
实空间数据点数 n_real_points	32
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.910; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.437

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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	pyridoxal kinase
分子量 formula_weight	34860.9 kDa
EC 编号 ec_number	2.7.1.35
来源方法 src_method	nat
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	20123

MEEECRVLSIQSHVVRGYVGNRAATFPLQVLGFEVDAVNSVQFSNHTGYSHWKGQVLNSDELQELYDGLKLNHVNQYDYVLTGYTRDKSFLAMVVDIVQELKQQNPRLVYVCDPVMGDQRNGEGAMYVPDDLLPVYREKVVPVADIITPNQFEAELLTGRKIHSQEEALEVMDMLHSMGPDTVVITSSNLLSPRGSDYLMALGSQRTRAPDGSVVTQRIRMEMHKVDAVFVGTGDLFAAMLLAWTHKHPNNLKVACEKTVSAMHHVLQRTIKCAKAKSGEGVKPSPAQLELRMVQSKKDIESPEIVVQATVL

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	PYRIDOXAL-5'-PHOSPHATE
分子量 formula_weight	247.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	8

Entity 4 non-polymer

描述 description	ADENOSINE-5'-DIPHOSPHATE
分子量 formula_weight	427.2 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	267

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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	d1rfua_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.72 — Ribokinase-like
超家族 Superfamily superfamily	c.72.1 — Ribokinase-like
家族 Family family	c.72.1.5 — PfkB-like kinase

结构域编号 domain_id	d1rfub_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.72 — Ribokinase-like
超家族 Superfamily superfamily	c.72.1 — Ribokinase-like
家族 Family family	c.72.1.5 — PfkB-like kinase

结构域编号 domain_id	d1rfuc_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.72 — Ribokinase-like
超家族 Superfamily superfamily	c.72.1 — Ribokinase-like
家族 Family family	c.72.1.5 — PfkB-like kinase

结构域编号 domain_id	d1rfud_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.72 — Ribokinase-like
超家族 Superfamily superfamily	c.72.1 — Ribokinase-like
家族 Family family	c.72.1.5 — PfkB-like kinase

结构域编号 domain_id	d1rfue_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.72 — Ribokinase-like
超家族 Superfamily superfamily	c.72.1 — Ribokinase-like
家族 Family family	c.72.1.5 — PfkB-like kinase

结构域编号 domain_id	d1rfuf_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.72 — Ribokinase-like
超家族 Superfamily superfamily	c.72.1 — Ribokinase-like
家族 Family family	c.72.1.5 — PfkB-like kinase

结构域编号 domain_id	d1rfug_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.72 — Ribokinase-like
超家族 Superfamily superfamily	c.72.1 — Ribokinase-like
家族 Family family	c.72.1.5 — PfkB-like kinase

结构域编号 domain_id	d1rfuh_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.72 — Ribokinase-like
超家族 Superfamily superfamily	c.72.1 — Ribokinase-like
家族 Family family	c.72.1.5 — PfkB-like kinase

CATH v4.4 (8 domains)

结构域编号 domain_id	1rfuA00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1190 — UDP-N-acetylmuramoyl-L-alanine:D-glutamate ligase
同源超家族 H-superfamily homologous superfamily	20 — Ribokinase

结构域编号 domain_id	1rfuB00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1190 — UDP-N-acetylmuramoyl-L-alanine:D-glutamate ligase
同源超家族 H-superfamily homologous superfamily	20 — Ribokinase

结构域编号 domain_id	1rfuC00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1190 — UDP-N-acetylmuramoyl-L-alanine:D-glutamate ligase
同源超家族 H-superfamily homologous superfamily	20 — Ribokinase

结构域编号 domain_id	1rfuD00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1190 — UDP-N-acetylmuramoyl-L-alanine:D-glutamate ligase
同源超家族 H-superfamily homologous superfamily	20 — Ribokinase

结构域编号 domain_id	1rfuE00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1190 — UDP-N-acetylmuramoyl-L-alanine:D-glutamate ligase
同源超家族 H-superfamily homologous superfamily	20 — Ribokinase

结构域编号 domain_id	1rfuF00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1190 — UDP-N-acetylmuramoyl-L-alanine:D-glutamate ligase
同源超家族 H-superfamily homologous superfamily	20 — Ribokinase

结构域编号 domain_id	1rfuG00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1190 — UDP-N-acetylmuramoyl-L-alanine:D-glutamate ligase
同源超家族 H-superfamily homologous superfamily	20 — Ribokinase

结构域编号 domain_id	1rfuH00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1190 — UDP-N-acetylmuramoyl-L-alanine:D-glutamate ligase
同源超家族 H-superfamily homologous superfamily	20 — Ribokinase

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7. 引用文献 (3)

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晶胞边长 a length_a	109.088 Å
晶胞边长 b length_b	109.088 Å
晶胞边长 c length_c	284.272 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	32

空间群 space_group	P 43
空间群编号 int_tables_number	78
晶系 crystal_system	—

分辨率 resolution	2.800 Å
最低分辨率 resolution_low	20.000 Å
R 因子 r_factor	0.2300
R_work r_work	0.2290
R_free r_free	0.2810

fit	/app/data/saxs_computation/rf/1rfu/1rfu.fit
pddf	/app/data/pr_computation/rf/1rfu/1rfu.pr.out
profile	/app/data/saxs_computation/rf/1rfu/1rfu.dat