2hu0

N1 neuraminidase in complex with oseltamivir 1

Method: X-RAY DIFFRACTION D_max: 208.3 Å Quality: REASONABLE

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	2hu0
沉积日期 deposition_date	2006-07-26
结构标题 title	N1 neuraminidase in complex with oseltamivir 1
关键词 keywords	N1, neuraminidase, oseltamivir, hydrolase; HYDROLASE
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	85.13 Å
回转半径 Rg (电子) rg_electron	86.03 Å
零角强度 I(0) i0	1681990000.00
分子量 molecular_weight	337280.0 kDa
排除体积 excluded_volume	415780 Å³
包络体积 envelope_volume	599570 Å³
水化壳体积 shell_volume	56357 Å³
包络直径 envelope_diameter	255.7 Å
壳层 Rg shell_rg	94.05 Å
包络 Rg envelope_rg	81.08 Å
形状 Rg shape_rg	86.03 Å
总 Rg total_rg	86.05 Å
总原子数 total_atoms	23716
残基数 n_residues	3040
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	208.3 Å
Rg (实空间) rg_real	82.65 Å
Rg 误差 (实空间) rg_real_error	1.02 Å
I(0) (实空间) i0_real	1.6430e+09
I(0) 误差 (实空间) i0_real_error	3.1640e+07
Rg (倒空间) rg_reciprocal	79.71 Å
I(0) (倒空间) i0_reciprocal	1656000000.0000
解质量估计 total_estimate	0.6103
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	3
主峰位置 r_peak_primary	46.3 Å
偏度 Skewness skewness	0.174
峰度 Kurtosis kurtosis	-1.513
角度范围 angular_range	— – 0.0900 Å⁻¹
当前正则化参数 α current_alpha	0.0233
最高正则化参数 α highest_alpha	19310000.0000
实空间数据点数 n_real_points	19
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.012; Stabil: 0.884; Sysdev: 1.000; Positv: 1.000; Valcen: 0.054; Smooth: 0.577

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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 (2)

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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	d2hu0a_
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.68 — 6-bladed beta-propeller
超家族 Superfamily superfamily	b.68.1 — Sialidases
家族 Family family	b.68.1.0 — automated matches

结构域编号 domain_id	d2hu0b_
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.68 — 6-bladed beta-propeller
超家族 Superfamily superfamily	b.68.1 — Sialidases
家族 Family family	b.68.1.0 — automated matches

结构域编号 domain_id	d2hu0c_
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.68 — 6-bladed beta-propeller
超家族 Superfamily superfamily	b.68.1 — Sialidases
家族 Family family	b.68.1.0 — automated matches

结构域编号 domain_id	d2hu0d_
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.68 — 6-bladed beta-propeller
超家族 Superfamily superfamily	b.68.1 — Sialidases
家族 Family family	b.68.1.0 — automated matches

结构域编号 domain_id	d2hu0e_
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.68 — 6-bladed beta-propeller
超家族 Superfamily superfamily	b.68.1 — Sialidases
家族 Family family	b.68.1.0 — automated matches

结构域编号 domain_id	d2hu0f_
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.68 — 6-bladed beta-propeller
超家族 Superfamily superfamily	b.68.1 — Sialidases
家族 Family family	b.68.1.0 — automated matches

结构域编号 domain_id	d2hu0g_
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.68 — 6-bladed beta-propeller
超家族 Superfamily superfamily	b.68.1 — Sialidases
家族 Family family	b.68.1.0 — automated matches

结构域编号 domain_id	d2hu0h_
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.68 — 6-bladed beta-propeller
超家族 Superfamily superfamily	b.68.1 — Sialidases
家族 Family family	b.68.1.0 — automated matches

CATH v4.4 (8 domains)

结构域编号 domain_id	2hu0A00
类 Class class	2 — Mainly Beta
架构 Architecture architecture	120 — 6 Propeller
拓扑 Topology topology	10 — Neuraminidase
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	2hu0B00
类 Class class	2 — Mainly Beta
架构 Architecture architecture	120 — 6 Propeller
拓扑 Topology topology	10 — Neuraminidase
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	2hu0C00
类 Class class	2 — Mainly Beta
架构 Architecture architecture	120 — 6 Propeller
拓扑 Topology topology	10 — Neuraminidase
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	2hu0D00
类 Class class	2 — Mainly Beta
架构 Architecture architecture	120 — 6 Propeller
拓扑 Topology topology	10 — Neuraminidase
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	2hu0E00
类 Class class	2 — Mainly Beta
架构 Architecture architecture	120 — 6 Propeller
拓扑 Topology topology	10 — Neuraminidase
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	2hu0F00
类 Class class	2 — Mainly Beta
架构 Architecture architecture	120 — 6 Propeller
拓扑 Topology topology	10 — Neuraminidase
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	2hu0G00
类 Class class	2 — Mainly Beta
架构 Architecture architecture	120 — 6 Propeller
拓扑 Topology topology	10 — Neuraminidase
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	2hu0H00
类 Class class	2 — Mainly Beta
架构 Architecture architecture	120 — 6 Propeller
拓扑 Topology topology	10 — Neuraminidase
同源超家族 H-superfamily homologous superfamily	10 —

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7. 引用文献 (1)

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晶胞边长 a length_a	198.083 Å
晶胞边长 b length_b	200.576 Å
晶胞边长 c length_c	210.417 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	64

空间群 space_group	C 2 2 21
空间群编号 int_tables_number	20
晶系 crystal_system	—

分辨率 resolution	2.950 Å
最低分辨率 resolution_low	142.860 Å
R 因子 r_factor	0.2214
R_work r_work	0.2175
R_free r_free	0.2953

描述 description	Neuraminidase
分子量 formula_weight	42429.2 kDa
突变 mutation	H253Y
来源方法 src_method	nat
拷贝数 entity_count	8

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	23716

N1 neuraminidase in complex with oseltamivir 1

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

1. 结构基本信息 1. Structure Basics

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

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

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

晶胞参数 Unit Cell

对称性 Symmetry

精修参数 Refinement

衍射实验 Diffraction

5. 实体与聚合体信息 (2)

Entity 1 polymer

聚合体 Polymer

Entity 2 non-polymer

6. 折叠分类 (SCOP + CATH) 16 domains

SCOP 2.08 (8 domains)

CATH v4.4 (8 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)

描述 description	(3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
分子量 formula_weight	284.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

fit	/app/data/saxs_computation/hu/2hu0/2hu0.fit
pddf	/app/data/pr_computation/hu/2hu0/2hu0.pr.out
profile	/app/data/saxs_computation/hu/2hu0/2hu0.dat