1uys

Acetyl-CoA carboxylase carboxyltransferase domain in complex with inhibitor haloxyfop

Method: X-RAY DIFFRACTION D_max: 183.1 Å Quality: REASONABLE

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	1uys
沉积日期 deposition_date	2004-03-02
结构标题 title	Acetyl-CoA carboxylase carboxyltransferase domain in complex with inhibitor haloxyfop
关键词 keywords	TRANSFERASE, CARBOXYLASE, CARBOXYLTRANSFERASE, HALOXYFOP, TRANSFERASE HERBICIDE; 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	49.24 Å
回转半径 Rg (电子) rg_electron	49.90 Å
零角强度 I(0) i0	766791000.00
分子量 molecular_weight	228640.0 kDa
排除体积 excluded_volume	284870 Å³
包络体积 envelope_volume	402190 Å³
水化壳体积 shell_volume	69641 Å³
包络直径 envelope_diameter	192.6 Å
壳层 Rg shell_rg	50.28 Å
包络 Rg envelope_rg	51.35 Å
形状 Rg shape_rg	49.89 Å
总 Rg total_rg	49.95 Å
总原子数 total_atoms	15972
残基数 n_residues	1952
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	183.1 Å
Rg (实空间) rg_real	50.17 Å
Rg 误差 (实空间) rg_real_error	1.44 Å
I(0) (实空间) i0_real	7.6770e+08
I(0) 误差 (实空间) i0_real_error	1.3030e+07
Rg (倒空间) rg_reciprocal	49.25 Å
I(0) (倒空间) i0_reciprocal	766100000.0000
解质量估计 total_estimate	0.5705
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	45.8 Å
偏度 Skewness skewness	0.624
峰度 Kurtosis kurtosis	-0.019
角度范围 angular_range	— – 0.1600 Å⁻¹
当前正则化参数 α current_alpha	0.0756
最高正则化参数 α highest_alpha	90060000.0000
实空间数据点数 n_real_points	33
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.611; Stabil: 0.998; Sysdev: 0.000; Positv: 1.000; Valcen: 0.743; Smooth: 0.835

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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	ACETYL-COA CARBOXYLASE
分子量 formula_weight	84241.8 kDa
EC 编号 ec_number	6.4.1.2
来源方法 src_method	man
拷贝数 entity_count	3

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C
原子数 atom_count	16130

PIATPYPVKEWLQPKRYKAHLMGTTYVYDFPELFRQASSSQWKNFSADVKLTDDFFISNELIEDENGELTEVEREPGANAIGMVAFKITVKTPEYPRGRQFVVVANDITFKIGSFGPQEDEFFNKVTEYARKRGIPRIYLAANSGARIGMAEEIVPLFQVAWNDAANPDKGFQYLYLTSEGMETLKKFDKENSVLTERTVINGEERFVIKTIIGSEDGLGVECLRGSGLIAGATSRAYHDIFTITLVTCRSVGIGAYLVRLGQRAIQVEGQPIILTGAPAINKMLGREVYTSNLQLGGTQIMYNNGVSHLTAVDDLAGVEKIVEWMSYVPAKRNMPVPILETKDTWDRPVDFTPTNDETYDVRWMIEGRETESGFEYGLFDKGSFFETLSGWAKGVVVGRARLGGIPLGVIGVETRTVENLIPADPANPNSAETLIQEPGQVWHPNSAFKTAQAINDFNNGEQLPMMILANWRGFSGGQRDMFNEVLKYGSFIVDALVDYKQPIIIYIPPTGELRGGSWVVVDPTINADQMEMYADVNARAGVLEPQGMVGIKFRREKLLDTMNRLDDKYRELRSQLSNKSLAPEVHQQISKQLADRERELLPIYGQISLQFADLHDRSSRMVAKGVISKELEWTEARRFFFWRLRRRLNEEYLIKRLSHQVGEASRLEKIARIRSWYPASVDHEDDRQVATWIEENYKTLDDKLKGLKLESFAQDLAKKIRSDHDNAIDGLSEVIK

来源 Source

来源生物 organism	SACCHAROMYCES CEREVISIAE
通用名 common_name	;BAKER'S YEAST ;
NCBI 分类编号 ncbi_taxonomy_id	4932
宿主生物 host_organism	ESCHERICHIA COLI

Entity 2 non-polymer

描述 description	(2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid
分子量 formula_weight	361.7 kDa
来源方法 src_method	syn
拷贝数 entity_count	3

Entity 3 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	158

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6. 折叠分类 (SCOP + CATH) 15 domains

SCOP 2.08 (6 domains)

结构域编号 domain_id	d1uysa1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.14 — ClpP/crotonase
超家族 Superfamily superfamily	c.14.1 — ClpP/crotonase
家族 Family family	c.14.1.4 — Biotin dependent carboxylase carboxyltransferase domain

结构域编号 domain_id	d1uysa2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.14 — ClpP/crotonase
超家族 Superfamily superfamily	c.14.1 — ClpP/crotonase
家族 Family family	c.14.1.4 — Biotin dependent carboxylase carboxyltransferase domain

结构域编号 domain_id	d1uysb1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.14 — ClpP/crotonase
超家族 Superfamily superfamily	c.14.1 — ClpP/crotonase
家族 Family family	c.14.1.4 — Biotin dependent carboxylase carboxyltransferase domain

结构域编号 domain_id	d1uysb2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.14 — ClpP/crotonase
超家族 Superfamily superfamily	c.14.1 — ClpP/crotonase
家族 Family family	c.14.1.4 — Biotin dependent carboxylase carboxyltransferase domain

结构域编号 domain_id	d1uysc1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.14 — ClpP/crotonase
超家族 Superfamily superfamily	c.14.1 — ClpP/crotonase
家族 Family family	c.14.1.4 — Biotin dependent carboxylase carboxyltransferase domain

结构域编号 domain_id	d1uysc2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.14 — ClpP/crotonase
超家族 Superfamily superfamily	c.14.1 — ClpP/crotonase
家族 Family family	c.14.1.4 — Biotin dependent carboxylase carboxyltransferase domain

CATH v4.4 (9 domains)

结构域编号 domain_id	1uysA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	226 — 2-enoyl-CoA Hydratase; Chain A, domain 1
同源超家族 H-superfamily homologous superfamily	10 — 2-enoyl-CoA Hydratase; Chain A, domain 1

结构域编号 domain_id	1uysA02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	460 — ClpP/crotonase fold
同源超家族 H-superfamily homologous superfamily	10 — Biotin dependent carboxylase carboxyltransferase

结构域编号 domain_id	1uysA03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	226 — 2-enoyl-CoA Hydratase; Chain A, domain 1
同源超家族 H-superfamily homologous superfamily	10 — 2-enoyl-CoA Hydratase; Chain A, domain 1

结构域编号 domain_id	1uysB01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	226 — 2-enoyl-CoA Hydratase; Chain A, domain 1
同源超家族 H-superfamily homologous superfamily	10 — 2-enoyl-CoA Hydratase; Chain A, domain 1

结构域编号 domain_id	1uysB02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	460 — ClpP/crotonase fold
同源超家族 H-superfamily homologous superfamily	10 — Biotin dependent carboxylase carboxyltransferase

结构域编号 domain_id	1uysB03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	226 — 2-enoyl-CoA Hydratase; Chain A, domain 1
同源超家族 H-superfamily homologous superfamily	10 — 2-enoyl-CoA Hydratase; Chain A, domain 1

结构域编号 domain_id	1uysC01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	226 — 2-enoyl-CoA Hydratase; Chain A, domain 1
同源超家族 H-superfamily homologous superfamily	10 — 2-enoyl-CoA Hydratase; Chain A, domain 1

结构域编号 domain_id	1uysC02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	460 — ClpP/crotonase fold
同源超家族 H-superfamily homologous superfamily	10 — Biotin dependent carboxylase carboxyltransferase

结构域编号 domain_id	1uysC03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	226 — 2-enoyl-CoA Hydratase; Chain A, domain 1
同源超家族 H-superfamily homologous superfamily	10 — 2-enoyl-CoA Hydratase; Chain A, domain 1

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7. 引用文献 (1)

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晶胞边长 a length_a	246.210 Å
晶胞边长 b length_b	125.580 Å
晶胞边长 c length_c	146.880 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	94.08 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	12

空间群 space_group	C 1 2 1
空间群编号 int_tables_number	5
晶系 crystal_system	—

分辨率 resolution	2.800 Å
最低分辨率 resolution_low	27.420 Å
R 因子 r_factor	0.2180
R_work r_work	0.2180
R_free r_free	0.2520

fit	/app/data/saxs_computation/uy/1uys/1uys.fit
pddf	/app/data/pr_computation/uy/1uys/1uys.pr.out
profile	/app/data/saxs_computation/uy/1uys/1uys.dat