SAXSdb — 1l5q

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1l5q
沉积日期 deposition_date	2002-03-07
结构标题 title	Human liver glycogen phosphorylase a complexed with caffeine, N-Acetyl-beta-D-glucopyranosylamine, and CP-403700
关键词 keywords	phosphorylase, purine site, 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	38.29 Å
回转半径 Rg (电子) rg_electron	38.03 Å
零角强度 I(0) i0	482352000.00
分子量 molecular_weight	184540.0 kDa
排除体积 excluded_volume	232890 Å³
包络体积 envelope_volume	281580 Å³
水化壳体积 shell_volume	60361 Å³
包络直径 envelope_diameter	134.2 Å
壳层 Rg shell_rg	44.90 Å
包络 Rg envelope_rg	38.04 Å
形状 Rg shape_rg	37.98 Å
总 Rg total_rg	38.59 Å
总原子数 total_atoms	13013
残基数 n_residues	1581
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	126.5 Å
Rg (实空间) rg_real	38.28 Å
Rg 误差 (实空间) rg_real_error	0.89 Å
I(0) (实空间) i0_real	4.8240e+08
I(0) 误差 (实空间) i0_real_error	7.3170e+06
Rg (倒空间) rg_reciprocal	38.29 Å
I(0) (倒空间) i0_reciprocal	482400000.0000
解质量估计 total_estimate	0.8889
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	40.1 Å
偏度 Skewness skewness	0.323
峰度 Kurtosis kurtosis	-0.484
角度范围 angular_range	— – 0.2050 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	231300000.0000
实空间数据点数 n_real_points	42
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.882; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.908

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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 (6)

Entity 1 polymer

描述 description	Glycogen phosphorylase, liver form
分子量 formula_weight	97276.5 kDa
EC 编号 ec_number	2.4.1.1
来源方法 src_method	man
拷贝数 entity_count	2

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B
原子数 atom_count	13620

MAKPLTDQEKRRQISIRGIVGVENVAELKKSFNRHLHFTLVKDRNVATTRDYYFALAHTVRDHLVGRWIRTQQHYYDKCPKRVYYLSLEFYMGRTLQNTMINLGLQNACDEAIYQLGLDIEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEYGIFNQKIRDGWQVEEADDWLRYGNPWEKSRPEFMLPVHFYGKVEHTNTGTKWIDTQVVLALPYDTPVPGYMNNTVNTMRLWSARAPNDFNLRDFNVGDYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKASKFGSTRGAGTVFDAFPDQVAIQLNDTHPALAIPELMRIFVDIEKLPWSKAWELTQKTFAYTNHTVLPEALERWPVDLVEKLLPRHLEIIYEINQKHLDRIVALFPKDVDRLRRMSLIEEEGSKRINMAHLCIVGSHAVNGVAKIHSDIVKTKVFKDFSELEPDKFQNKTNGITPRRWLLLCNPGLAELIAEKIGEDYVKDLSQLTKLHSFLGDDVFLRELAKVKQENKLKFSQFLETEYKVKINPSSMFDVQVKRIHEYKRQLLNCLHVITMYNRIKKDPKKLFVPRTVIIGGKAAPGYHMAKMIIKLITSVADVVNNDPMVGSKLKVIFLENYRVSLAEKVIPATDLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENLFIFGMRIDDVAALDKKGYEAKEYYEALPELKLVIDQIDNGFFSPKQPDLFKDIINMLFYHDRFKVFADYEAYVKCQDKVSQLYMNPKAWNTMVLKNIAASGKFSSDRTIKEYAQNIWNVEPSDLKISLSNESNKVNGN

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	N-acetyl-beta-D-glucopyranosylamine
分子量 formula_weight	221.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

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	2

Entity 4 non-polymer

描述 description	[5-CHLORO-1H-INDOL-2-CARBONYL-PHENYLALANINYL]-AZETIDINE-3-CARBOXYLIC ACID
分子量 formula_weight	425.9 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 5 non-polymer

描述 description	CAFFEINE
分子量 formula_weight	194.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

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	607

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6. 折叠分类 (SCOP + CATH) 6 domains

SCOP 2.08 (2 domains)

结构域编号 domain_id	d1l5qa_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.87 — UDP-Glycosyltransferase/glycogen phosphorylase
超家族 Superfamily superfamily	c.87.1 — UDP-Glycosyltransferase/glycogen phosphorylase
家族 Family family	c.87.1.4 — Oligosaccharide phosphorylase

结构域编号 domain_id	d1l5qb_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.87 — UDP-Glycosyltransferase/glycogen phosphorylase
超家族 Superfamily superfamily	c.87.1 — UDP-Glycosyltransferase/glycogen phosphorylase
家族 Family family	c.87.1.4 — Oligosaccharide phosphorylase

CATH v4.4 (4 domains)

结构域编号 domain_id	1l5qA01
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	2000 — Glycogen Phosphorylase B;

结构域编号 domain_id	1l5qA02
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	2000 — Glycogen Phosphorylase B;

结构域编号 domain_id	1l5qB01
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	2000 — Glycogen Phosphorylase B;

结构域编号 domain_id	1l5qB02
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	2000 — Glycogen Phosphorylase B;

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7. 引用文献 (1)

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晶胞边长 a length_a	124.713 Å
晶胞边长 b length_b	124.713 Å
晶胞边长 c length_c	124.450 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
空间群编号 int_tables_number	144
晶系 crystal_system	—

分辨率 resolution	2.250 Å
最低分辨率 resolution_low	40.820 Å
R 因子 r_factor	0.2070
R_work r_work	0.2070
R_free r_free	0.2400

fit	/app/data/saxs_computation/l5/1l5q/1l5q.fit
pddf	/app/data/pr_computation/l5/1l5q/1l5q.pr.out
profile	/app/data/saxs_computation/l5/1l5q/1l5q.dat

Human liver glycogen phosphorylase a complexed with caffeine, N-Acetyl-beta-D-glucopyranosylamine, and CP-403700

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution