1gmn

;CRYSTAL STRUCTURES OF NK1-HEPARIN COMPLEXES REVEAL THE BASIS FOR NK1 ACTIVITY AND ENABLE ENGINEERING OF POTENT AGONISTS OF THE MET RECEPTOR ;

Method: X-RAY DIFFRACTION D_max: 68.6 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	1gmn
沉积日期 deposition_date	2001-09-19
结构标题 title	;CRYSTAL STRUCTURES OF NK1-HEPARIN COMPLEXES REVEAL THE BASIS FOR NK1 ACTIVITY AND ENABLE ENGINEERING OF POTENT AGONISTS OF THE MET RECEPTOR ;
关键词 keywords	HGF/SF, HORMONE/GROWTH FACTOR, HORMONE-GROWTH FACTOR complex; HORMONE/GROWTH FACTOR
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	21.46 Å
回转半径 Rg (电子) rg_electron	20.55 Å
零角强度 I(0) i0	20651800.00
分子量 molecular_weight	32791.0 kDa
排除体积 excluded_volume	40301 Å³
包络体积 envelope_volume	49006 Å³
水化壳体积 shell_volume	20350 Å³
包络直径 envelope_diameter	71.7 Å
壳层 Rg shell_rg	26.49 Å
包络 Rg envelope_rg	20.50 Å
形状 Rg shape_rg	20.52 Å
总 Rg total_rg	21.41 Å
总原子数 total_atoms	2286
残基数 n_residues	285
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	68.6 Å
Rg (实空间) rg_real	21.39 Å
Rg 误差 (实空间) rg_real_error	0.40 Å
I(0) (实空间) i0_real	2.0650e+07
I(0) 误差 (实空间) i0_real_error	2.4610e+05
Rg (倒空间) rg_reciprocal	21.40 Å
I(0) (倒空间) i0_reciprocal	20650000.0000
解质量估计 total_estimate	0.8279
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	27.2 Å
偏度 Skewness skewness	0.194
峰度 Kurtosis kurtosis	-0.519
角度范围 angular_range	— – 0.3700 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	4393000.0000
实空间数据点数 n_real_points	69
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.922; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.994; Smooth: 0.000

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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 (4)

Entity 1 polymer

描述 description	HEPATOCYTE GROWTH FACTOR
分子量 formula_weight	21173.3 kDa
突变 mutation	YES
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	2353

YVEGQRKRRNTIHEFKKSAKTTLIKIDPALKIKTKKVNTADQCADRCTRNKGLPFTCKAFVFDKARKQCLWFPFNSMSSGVKKEFGHEFDLYENKDYIRNCIIGKGRSYKGTVSITKSGIKCQPWSSMIPHEHSFLPSSYRGKDLQENYCRNPRGEEGGPWCFTSNPEVRYEVCDIPQCSEVE

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	PICHIA PASTORIS

Entity 2 branched

描述 description	;2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid ;
分子量 formula_weight	1429.1 kDa
来源方法 src_method	man
拷贝数 entity_count	1

Entity 3 non-polymer

描述 description	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID
分子量 formula_weight	238.3 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 4 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	67

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6. 折叠分类 (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

结构域编号 domain_id	d1gmna1
类 Class class	g — Small proteins
折叠类型 Fold fold	g.10 — Hairpin loop containing domain-like
超家族 Superfamily superfamily	g.10.1 — Hairpin loop containing domain-like
家族 Family family	g.10.1.1 — Hairpin loop containing domain

结构域编号 domain_id	d1gmna2
类 Class class	g — Small proteins
折叠类型 Fold fold	g.14 — Kringle-like
超家族 Superfamily superfamily	g.14.1 — Kringle-like
家族 Family family	g.14.1.1 — Kringle modules

结构域编号 domain_id	d1gmnb1
类 Class class	g — Small proteins
折叠类型 Fold fold	g.10 — Hairpin loop containing domain-like
超家族 Superfamily superfamily	g.10.1 — Hairpin loop containing domain-like
家族 Family family	g.10.1.1 — Hairpin loop containing domain

结构域编号 domain_id	d1gmnb2
类 Class class	g — Small proteins
折叠类型 Fold fold	g.14 — Kringle-like
超家族 Superfamily superfamily	g.14.1 — Kringle-like
家族 Family family	g.14.1.1 — Kringle modules

CATH v4.4 (4 domains)

结构域编号 domain_id	1gmnA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	4 — Hepatocyte Growth Factor
同源超家族 H-superfamily homologous superfamily	10 — Hepatocyte Growth Factor

结构域编号 domain_id	1gmnA02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	20 — Plasminogen Kringle 4
同源超家族 H-superfamily homologous superfamily	10 — Plasminogen Kringle 4

结构域编号 domain_id	1gmnB01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	4 — Hepatocyte Growth Factor
同源超家族 H-superfamily homologous superfamily	10 — Hepatocyte Growth Factor

结构域编号 domain_id	1gmnB02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	20 — Plasminogen Kringle 4
同源超家族 H-superfamily homologous superfamily	10 — Plasminogen Kringle 4

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7. 引用文献 (1)

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晶胞边长 a length_a	86.560 Å
晶胞边长 b length_b	86.560 Å
晶胞边长 c length_c	117.750 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	16

空间群 space_group	P 43 21 2
空间群编号 int_tables_number	96
晶系 crystal_system	—

分辨率 resolution	2.300 Å
最低分辨率 resolution_low	21.000 Å
R 因子 r_factor	0.2620
R_work r_work	0.2620
R_free r_free	0.2790

fit	/app/data/saxs_computation/gm/1gmn/1gmn.fit
pddf	/app/data/pr_computation/gm/1gmn/1gmn.pr.out
profile	/app/data/saxs_computation/gm/1gmn/1gmn.dat