SAXSdb — 8fuf

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	8fuf
沉积日期 deposition_date	2023-01-17
结构标题 title	Crystal structure of human O-GlcNAc transferase (OGT) in complex with an exosite-binding peptide (ZNF831) and UDP-GlcNAc
关键词 keywords	O-GlcNAc transferase, exosite, protein-protein interaction, complex, 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	54.46 Å
回转半径 Rg (电子) rg_electron	54.58 Å
零角强度 I(0) i0	1470090000.00
分子量 molecular_weight	320240.0 kDa
排除体积 excluded_volume	400790 Å³
包络体积 envelope_volume	544430 Å³
水化壳体积 shell_volume	85984 Å³
包络直径 envelope_diameter	201.0 Å
壳层 Rg shell_rg	54.39 Å
包络 Rg envelope_rg	53.86 Å
形状 Rg shape_rg	54.60 Å
总 Rg total_rg	54.52 Å
总原子数 total_atoms	22524
残基数 n_residues	2824
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	185.1 Å
Rg (实空间) rg_real	54.59 Å
Rg 误差 (实空间) rg_real_error	2.05 Å
I(0) (实空间) i0_real	1.4700e+09
I(0) 误差 (实空间) i0_real_error	2.9520e+07
Rg (倒空间) rg_reciprocal	54.33 Å
I(0) (倒空间) i0_reciprocal	1470000000.0000
解质量估计 total_estimate	0.8600
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	70.2 Å
偏度 Skewness skewness	0.375
峰度 Kurtosis kurtosis	-0.271
角度范围 angular_range	— – 0.1450 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	126200000.0000
实空间数据点数 n_real_points	30
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.865; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.587

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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 (3)

Entity 1 polymer

描述 description	UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit
分子量 formula_weight	80974.5 kDa
EC 编号 ec_number	2.4.1.255
来源方法 src_method	man
拷贝数 entity_count	4

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,C,E,G
原子数 atom_count	22524

GPGSCPTHADSLNNLANIKREQGNIEEAVRLYRKALEVFPEFAAAHSNLASVLQQQGKLQEALMHYKEAIRISPTFADAYSNMGNTLKEMQDVQGALQCYTRAIQINPAFADAHSNLASIHKDSGNIPEAIASYRTALKLKPDFPDAYCNLAHCLQIVCDWTDYDERMKKLVSIVADQLEKNRLPSVHPHHSMLYPLSHGFRKAIAERHGNLCLDKINVLHKPPYEHPKDLKLSDGRLRVGYVSSDFGNHPTSHLMQSIPGMHNPDKFEVFCYALSPDDGTNFRVKVMAEANHFIDLSQIPCNGKAADRIHQDGIHILVNMNGYTKGARNELFALRPAPIQAMWLGYPGTSGALFMDYIITDQETSPAEVAEQYSEKLAYMPHTFFIGDHANMFPHLKKKAVIDFKSNGHIYDNRIVLNGIDLKAFLDSLPDVKIVKMKCPDGGDNADSSNTALNMPVIPMNTIAEAVIEMINRGQIQITINGFSISNGLATTQINNKAATGEEVPRTIIVTTRSQYGLPEDAIVYCNFNQLYKIDPSTLQMWANILKRVPNSVLWLLRFPAVGEPNIQQYAQNMGLPQNRIIFSPVAPKEEHVRRGQLADVCLDTPLCNGHTTGMDVLWAGTPMVTMPGETLASRVAASQLTCLGCLELIAKNRQEYEDIAVKLGTDLEYLKKVRGKVWKQRISSPLFNTKQYTMELERLYLQMWEHYAAGNKPDHMIKPVE

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 polymer

描述 description	Zinc finger protein 831
分子量 formula_weight	1548.8 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	B,D,F,H

NAFSPKYLLRLPQ

Entity 3 non-polymer

描述 description	URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
分子量 formula_weight	607.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

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6. 折叠分类 (SCOP + CATH) 12 domains

CATH v4.4 (12 domains)

结构域编号 domain_id	8fufA01
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	11380 —

结构域编号 domain_id	8fufA02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	720 — Signal recognition particle alu RNA binding heterodimer, srp9/1
同源超家族 H-superfamily homologous superfamily	150 —

结构域编号 domain_id	8fufA03
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	8fufC01
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	11380 —

结构域编号 domain_id	8fufC02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	720 — Signal recognition particle alu RNA binding heterodimer, srp9/1
同源超家族 H-superfamily homologous superfamily	150 —

结构域编号 domain_id	8fufC03
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	8fufE01
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	11380 —

结构域编号 domain_id	8fufE02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	720 — Signal recognition particle alu RNA binding heterodimer, srp9/1
同源超家族 H-superfamily homologous superfamily	150 —

结构域编号 domain_id	8fufE03
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	8fufG01
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	11380 —

结构域编号 domain_id	8fufG02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	720 — Signal recognition particle alu RNA binding heterodimer, srp9/1
同源超家族 H-superfamily homologous superfamily	150 —

结构域编号 domain_id	8fufG03
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	274.011 Å
晶胞边长 b length_b	274.011 Å
晶胞边长 c length_c	143.078 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	24

空间群 space_group	P 3 2 1
空间群编号 int_tables_number	150
晶系 crystal_system	trigonal

分辨率 resolution	3.690 Å
最低分辨率 resolution_low	53.060 Å
R 因子 r_factor	0.1989
R_work r_work	0.1976
R_free r_free	0.2416

fit	/app/data/saxs_computation/fu/8fuf/8fuf.fit
pddf	/app/data/pr_computation/fu/8fuf/8fuf.pr.out
profile	/app/data/saxs_computation/fu/8fuf/8fuf.dat

Crystal structure of human O-GlcNAc transferase (OGT) in complex with an exosite-binding peptide (ZNF831) and UDP-GlcNAc

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 (3)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 polymer

聚合体 Polymer

Entity 3 non-polymer

6. 折叠分类 (SCOP + CATH) 12 domains

CATH v4.4 (12 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)