1gqr

ACETYLCHOLINESTERASE (E.C. 3.1.1.7) COMPLEXED WITH RIVASTIGMINE

Method: X-RAY DIFFRACTION D_max: 77.2 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	1gqr
沉积日期 deposition_date	2001-12-04
结构标题 title	ACETYLCHOLINESTERASE (E.C. 3.1.1.7) COMPLEXED WITH RIVASTIGMINE
关键词 keywords	HYDROLASE, NEUROTRANSMITTER CLEAVAGE; 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	23.76 Å
回转半径 Rg (电子) rg_electron	22.44 Å
零角强度 I(0) i0	57563200.00
分子量 molecular_weight	60077.0 kDa
排除体积 excluded_volume	75359 Å³
包络体积 envelope_volume	83816 Å³
水化壳体积 shell_volume	29908 Å³
包络直径 envelope_diameter	79.7 Å
壳层 Rg shell_rg	30.71 Å
包络 Rg envelope_rg	22.80 Å
形状 Rg shape_rg	22.40 Å
总 Rg total_rg	23.48 Å
总原子数 total_atoms	4244
残基数 n_residues	532
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	77.2 Å
Rg (实空间) rg_real	23.59 Å
Rg 误差 (实空间) rg_real_error	0.41 Å
I(0) (实空间) i0_real	5.7560e+07
I(0) 误差 (实空间) i0_real_error	7.5060e+05
Rg (倒空间) rg_reciprocal	23.63 Å
I(0) (倒空间) i0_reciprocal	57560000.0000
解质量估计 total_estimate	0.7192
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	30.2 Å
偏度 Skewness skewness	0.152
峰度 Kurtosis kurtosis	-0.399
角度范围 angular_range	— – 0.3350 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	16460000.0000
实空间数据点数 n_real_points	65
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.832; Stabil: 1.000; Sysdev: 0.286; Positv: 1.000; Valcen: 0.996; Smooth: 0.997

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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	ACETYLCHOLINESTERASE
分子量 formula_weight	60194.0 kDa
EC 编号 ec_number	3.1.1.7
来源方法 src_method	nat
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A
原子数 atom_count	4630

SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT

Entity 2 non-polymer

描述 description	2-acetamido-2-deoxy-beta-D-glucopyranose
分子量 formula_weight	221.2 kDa
来源方法 src_method	man
拷贝数 entity_count	2

Entity 3 non-polymer

描述 description	3-[(1S)-1-(DIMETHYLAMINO)ETHYL]PHENOL
分子量 formula_weight	165.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 4 non-polymer

描述 description	[METHYL(VINYL)AMINO]METHANOL
分子量 formula_weight	101.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

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	386

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6. 折叠分类 (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

结构域编号 domain_id	d1gqra_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.69 — alpha/beta-Hydrolases
超家族 Superfamily superfamily	c.69.1 — alpha/beta-Hydrolases
家族 Family family	c.69.1.1 — Acetylcholinesterase-like

CATH v4.4 (1 domains)

结构域编号 domain_id	1gqrA00
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	1820 — Alpha/Beta hydrolase fold, catalytic domain

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7. 引用文献 (4)

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晶胞边长 a length_a	112.052 Å
晶胞边长 b length_b	112.052 Å
晶胞边长 c length_c	136.770 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	120.00 °
晶胞分子数 Z z_pdb	6

空间群 space_group	P 31 2 1
空间群编号 int_tables_number	152
晶系 crystal_system	—

分辨率 resolution	2.200 Å
最低分辨率 resolution_low	29.130 Å
R 因子 r_factor	0.1990
R_work r_work	0.1990
R_free r_free	0.2360

fit	/app/data/saxs_computation/gq/1gqr/1gqr.fit
pddf	/app/data/pr_computation/gq/1gqr/1gqr.pr.out
profile	/app/data/saxs_computation/gq/1gqr/1gqr.dat