1t0w

25 NMR structures of Truncated Hevein of 32 aa (Hevein-32) complex with N,N,N-triacetylglucosamina

Method: SOLUTION NMR D_max: 34.7 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	1t0w
沉积日期 deposition_date	2004-04-13
结构标题 title	25 NMR structures of Truncated Hevein of 32 aa (Hevein-32) complex with N,N,N-triacetylglucosamina
关键词 keywords	alpha-helix, anti-parallel beta-sheet, SUGAR BINDING PROTEIN; SUGAR BINDING PROTEIN
实验方法 method	SOLUTION NMR

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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	8.65 Å
回转半径 Rg (电子) rg_electron	9.04 Å
零角强度 I(0) i0	204914000.00
分子量 molecular_weight	102810.0 kDa
排除体积 excluded_volume	121040 Å³
包络体积 envelope_volume	8264 Å³
水化壳体积 shell_volume	7137 Å³
包络直径 envelope_diameter	35.2 Å
壳层 Rg shell_rg	15.48 Å
包络 Rg envelope_rg	10.72 Å
形状 Rg shape_rg	9.05 Å
总 Rg total_rg	9.13 Å
总原子数 total_atoms	13225
残基数 n_residues	800
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	34.7 Å
Rg (实空间) rg_real	8.66 Å
Rg 误差 (实空间) rg_real_error	0.43 Å
I(0) (实空间) i0_real	2.0490e+08
I(0) 误差 (实空间) i0_real_error	2.6090e+06
Rg (倒空间) rg_reciprocal	8.66 Å
I(0) (倒空间) i0_reciprocal	204900000.0000
解质量估计 total_estimate	0.7863
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	3
主峰位置 r_peak_primary	10.1 Å
偏度 Skewness skewness	0.338
峰度 Kurtosis kurtosis	-0.129
角度范围 angular_range	— – 0.5000 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	13690.0000
实空间数据点数 n_real_points	80
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.551; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.569; Smooth: 0.994

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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) 1 domains

SCOP 2.08 (1 domains)

结构域编号 domain_id	d1t0wa_
类 Class class	g — Small proteins
折叠类型 Fold fold	g.3 — Knottins (small inhibitors, toxins, lectins)
超家族 Superfamily superfamily	g.3.1 — Plant lectins/antimicrobial peptides
家族 Family family	g.3.1.1 — Hevein-like agglutinin (lectin) domain

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7. 引用文献 (6)

;NMR and modeling studies of protein-carbohydrate interactions: synthesis, three-dimensional structure, and recognition properties of a minimum hevein domain with binding affinity for chitooligosaccharides ;

Chembiochem (2004)

PMID: 15368576 · DOI: 10.1002/cbic.200400025 PRIMARY

;NMR Investigations of Protein-Carbohydrate Interactions: Studies on the Relevance of Trp/Tyr Variations in Lectin Binding Sites as Deduced from Titration Microcalorimetry and NMR Studies on Hevein Domains. Determination of the NMR Structure of the Complex between Pseudohevein and N'N',N''-triacetylchitotriose ;

PROTEINS: STRUCT.,FUNCT.,GENET. (2000)

DOI: 10.1002/(SICI)1097-0134(20000801)40:2<218::AID-PROT50>3.3.CO;2-G

;Structural basis for chitin recognition by defense proteins: GlcNAc residues are bound in a multivalent fashion by extended binding sites in hevein domains ;

Chem.Biol. (2000)

DOI: 10.1016/S1074-5521(00)00136-8

;NMR investigations of protein-carbohydrate interactions: refined three-dimensional structure of the complex between hevein and methyl beta-chitobioside ;

Glycobiology (1998)

DOI: 10.1093/glycob/8.6.569

H NMR study of the solution structure of Ac-AMP2, a sugar binding antimicrobial protein isolated from amaranthus caudatus

J.Mol.Biol. (1996)

DOI: 10.1006/jmbi.1996.0253

;The interaction of hevein with N-acetylglucosamine-containing oligosaccharides. Solution structure of hevein complexed to chitobiose ;

Eur.J.Biochem. (1995)

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描述 description	Hevein
分子量 formula_weight	3484.9 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

聚合体类型 type	polypeptide(L)
链编号 strand_id	A
原子数 atom_count	13225

描述 description	;2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose ;
分子量 formula_weight	627.6 kDa
来源方法 src_method	man
拷贝数 entity_count	1

fit	/app/data/saxs_computation/t0/1t0w/1t0w.fit
pddf	/app/data/pr_computation/t0/1t0w/1t0w.pr.out
profile	/app/data/saxs_computation/t0/1t0w/1t0w.dat

25 NMR structures of Truncated Hevein of 32 aa (Hevein-32) complex with N,N,N-triacetylglucosamina

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

5. 实体与聚合体信息 (2)

Entity 1 polymer

聚合体 Polymer

Entity 2 branched

6. 折叠分类 (SCOP + CATH) 1 domains

SCOP 2.08 (1 domains)

7. 引用文献 (6)

8. 文件与曲线 (10)

Files (7)

Curves (3)