1u67

Crystal Structure of Arachidonic Acid Bound to a Mutant of Prostagladin H Synthase-1 that Forms Predominantly 11-HPETE.

Method: X-RAY DIFFRACTION D_max: 78.4 Å Quality: EXCELLENT

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	1u67
沉积日期 deposition_date	2004-07-29
结构标题 title	Crystal Structure of Arachidonic Acid Bound to a Mutant of Prostagladin H Synthase-1 that Forms Predominantly 11-HPETE.
关键词 keywords	cyclooxgenase, arachidonic acid, heme, eicosanoid, 11-HETE, COX-1, COX-2, OXIDOREDUCTASE; OXIDOREDUCTASE
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	25.09 Å
回转半径 Rg (电子) rg_electron	23.97 Å
零角强度 I(0) i0	63905300.00
分子量 molecular_weight	64460.0 kDa
排除体积 excluded_volume	81317 Å³
包络体积 envelope_volume	95537 Å³
水化壳体积 shell_volume	32104 Å³
包络直径 envelope_diameter	79.4 Å
壳层 Rg shell_rg	32.17 Å
包络 Rg envelope_rg	24.34 Å
形状 Rg shape_rg	23.95 Å
总 Rg total_rg	24.95 Å
总原子数 total_atoms	4551
残基数 n_residues	553
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	78.4 Å
Rg (实空间) rg_real	24.97 Å
Rg 误差 (实空间) rg_real_error	0.43 Å
I(0) (实空间) i0_real	6.3910e+07
I(0) 误差 (实空间) i0_real_error	7.2730e+05
Rg (倒空间) rg_reciprocal	25.01 Å
I(0) (倒空间) i0_reciprocal	63910000.0000
解质量估计 total_estimate	0.9004
解质量评级 solution_quality	EXCELLENT a EXCELLENT solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	31.1 Å
偏度 Skewness skewness	0.198
峰度 Kurtosis kurtosis	-0.394
角度范围 angular_range	— – 0.3150 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	9701000.0000
实空间数据点数 n_real_points	64
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.906; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; Smooth: 0.988

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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 (7)

Entity 1 polymer

描述 description	Prostaglandin G/H synthase 1 precursor
分子量 formula_weight	68784.0 kDa
EC 编号 ec_number	1.14.99.1
突变 mutation	V349A,W387F
来源方法 src_method	man
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	4575

MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMGTKGKKQLPDAEFLSRRFLLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYAQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHFHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL

来源 Source

来源生物 organism	Ovis aries
通用名 common_name	sheep
NCBI 分类编号 ncbi_taxonomy_id	9940
宿主生物 host_organism	Spodoptera frugiperda

Entity 2 branched

描述 description	2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
分子量 formula_weight	424.4 kDa
来源方法 src_method	man
拷贝数 entity_count	2

Entity 3 branched

描述 description	;beta-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose ;
分子量 formula_weight	748.7 kDa
来源方法 src_method	man
拷贝数 entity_count	1

Entity 4 non-polymer

描述 description	octyl beta-D-glucopyranoside
分子量 formula_weight	292.4 kDa
来源方法 src_method	man
拷贝数 entity_count	4

Entity 5 non-polymer

描述 description	PROTOPORPHYRIN IX CONTAINING CO
分子量 formula_weight	619.6 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 6 non-polymer

描述 description	ARACHIDONIC ACID
分子量 formula_weight	304.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 7 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	24

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6. 折叠分类 (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

结构域编号 domain_id	d1u67a1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.93 — Heme-dependent peroxidases
超家族 Superfamily superfamily	a.93.1 — Heme-dependent peroxidases
家族 Family family	a.93.1.2 — Myeloperoxidase-like

结构域编号 domain_id	d1u67a2
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.3.11 — EGF/Laminin
家族 Family family	g.3.11.1 — EGF-type module

CATH v4.4 (2 domains)

结构域编号 domain_id	1u67A01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	10 — Ribbon
拓扑 Topology topology	25 — Laminin
同源超家族 H-superfamily homologous superfamily	10 — Laminin

结构域编号 domain_id	1u67A02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	640 — Myeloperoxidase, subunit C
同源超家族 H-superfamily homologous superfamily	10 — Haem peroxidase domain superfamily, animal type

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7. 引用文献 (1)

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晶胞边长 a length_a	181.879 Å
晶胞边长 b length_b	181.879 Å
晶胞边长 c length_c	103.368 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	12

空间群 space_group	P 65 2 2
空间群编号 int_tables_number	179
晶系 crystal_system	—

分辨率 resolution	3.100 Å
最低分辨率 resolution_low	20.000 Å
R 因子 r_factor	0.2270
R_work r_work	0.2380
R_free r_free	0.3110

fit	/app/data/saxs_computation/u6/1u67/1u67.fit
pddf	/app/data/pr_computation/u6/1u67/1u67.pr.out
profile	/app/data/saxs_computation/u6/1u67/1u67.dat