2iu7

Site directed mutagenesis of key residues involved in the catalytic mechanism of Cyanase

Method: X-RAY DIFFRACTION D_max: 96.4 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	2iu7
沉积日期 deposition_date	2006-05-30
结构标题 title	Site directed mutagenesis of key residues involved in the catalytic mechanism of Cyanase
关键词 keywords	LYASE; LYASE
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	33.26 Å
回转半径 Rg (电子) rg_electron	32.02 Å
零角强度 I(0) i0	436223000.00
分子量 molecular_weight	172750.0 kDa
排除体积 excluded_volume	218410 Å³
包络体积 envelope_volume	256790 Å³
水化壳体积 shell_volume	61432 Å³
包络直径 envelope_diameter	92.9 Å
壳层 Rg shell_rg	42.57 Å
包络 Rg envelope_rg	31.85 Å
形状 Rg shape_rg	32.01 Å
总 Rg total_rg	32.87 Å
总原子数 total_atoms	12105
残基数 n_residues	1560
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	96.4 Å
Rg (实空间) rg_real	32.90 Å
Rg 误差 (实空间) rg_real_error	0.48 Å
I(0) (实空间) i0_real	4.3620e+08
I(0) 误差 (实空间) i0_real_error	6.1880e+06
Rg (倒空间) rg_reciprocal	33.05 Å
I(0) (倒空间) i0_reciprocal	436300000.0000
解质量估计 total_estimate	0.9050
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	44.2 Å
偏度 Skewness skewness	0.001
峰度 Kurtosis kurtosis	-0.591
角度范围 angular_range	— – 0.2400 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	187700000.0000
实空间数据点数 n_real_points	49
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.948; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.957; Smooth: 0.961

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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	CYANATE HYDRATASE
分子量 formula_weight	17051.8 kDa
EC 编号 ec_number	4.2.1.104
突变 mutation	YES
来源方法 src_method	man
拷贝数 entity_count	10

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D,E,F,G,H,I,J
原子数 atom_count	15456

MIQSQINRNIRLDLADAILLSKAKKDLSFAEIADGTGLAEAFVTAALLGQQALPADAARLVGAKLDLDEDSILLLQMIPLRGCIDDRIPTDPTMFRFYEMLQVYGTTLKALVHEKFGDGIISAINFKLDVKKVADPEGGERAVITLDGKYLPTKPF

来源 Source

来源生物 organism	ESCHERICHIA COLI
NCBI 分类编号 ncbi_taxonomy_id	562
宿主生物 host_organism	ESCHERICHIA COLI

Entity 2 non-polymer

描述 description	OXALATE ION
分子量 formula_weight	88.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	5

Entity 3 non-polymer

描述 description	SULFATE ION
分子量 formula_weight	96.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	21

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	3157

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6. 折叠分类 (SCOP + CATH) 40 domains

SCOP 2.08 (20 domains)

结构域编号 domain_id	d2iu7a1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.35 — lambda repressor-like DNA-binding domains
超家族 Superfamily superfamily	a.35.1 — lambda repressor-like DNA-binding domains
家族 Family family	a.35.1.4 — Cyanase N-terminal domain

结构域编号 domain_id	d2iu7a2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.72 — Cyanase C-terminal domain
超家族 Superfamily superfamily	d.72.1 — Cyanase C-terminal domain
家族 Family family	d.72.1.1 — Cyanase C-terminal domain

结构域编号 domain_id	d2iu7b1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.35 — lambda repressor-like DNA-binding domains
超家族 Superfamily superfamily	a.35.1 — lambda repressor-like DNA-binding domains
家族 Family family	a.35.1.4 — Cyanase N-terminal domain

结构域编号 domain_id	d2iu7b2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.72 — Cyanase C-terminal domain
超家族 Superfamily superfamily	d.72.1 — Cyanase C-terminal domain
家族 Family family	d.72.1.1 — Cyanase C-terminal domain

结构域编号 domain_id	d2iu7c1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.35 — lambda repressor-like DNA-binding domains
超家族 Superfamily superfamily	a.35.1 — lambda repressor-like DNA-binding domains
家族 Family family	a.35.1.4 — Cyanase N-terminal domain

结构域编号 domain_id	d2iu7c2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.72 — Cyanase C-terminal domain
超家族 Superfamily superfamily	d.72.1 — Cyanase C-terminal domain
家族 Family family	d.72.1.1 — Cyanase C-terminal domain

结构域编号 domain_id	d2iu7d1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.35 — lambda repressor-like DNA-binding domains
超家族 Superfamily superfamily	a.35.1 — lambda repressor-like DNA-binding domains
家族 Family family	a.35.1.4 — Cyanase N-terminal domain

结构域编号 domain_id	d2iu7d2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.72 — Cyanase C-terminal domain
超家族 Superfamily superfamily	d.72.1 — Cyanase C-terminal domain
家族 Family family	d.72.1.1 — Cyanase C-terminal domain

结构域编号 domain_id	d2iu7e1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.35 — lambda repressor-like DNA-binding domains
超家族 Superfamily superfamily	a.35.1 — lambda repressor-like DNA-binding domains
家族 Family family	a.35.1.4 — Cyanase N-terminal domain

结构域编号 domain_id	d2iu7e2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.72 — Cyanase C-terminal domain
超家族 Superfamily superfamily	d.72.1 — Cyanase C-terminal domain
家族 Family family	d.72.1.1 — Cyanase C-terminal domain

结构域编号 domain_id	d2iu7f1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.35 — lambda repressor-like DNA-binding domains
超家族 Superfamily superfamily	a.35.1 — lambda repressor-like DNA-binding domains
家族 Family family	a.35.1.4 — Cyanase N-terminal domain

结构域编号 domain_id	d2iu7f2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.72 — Cyanase C-terminal domain
超家族 Superfamily superfamily	d.72.1 — Cyanase C-terminal domain
家族 Family family	d.72.1.1 — Cyanase C-terminal domain

结构域编号 domain_id	d2iu7g1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.35 — lambda repressor-like DNA-binding domains
超家族 Superfamily superfamily	a.35.1 — lambda repressor-like DNA-binding domains
家族 Family family	a.35.1.4 — Cyanase N-terminal domain

结构域编号 domain_id	d2iu7g2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.72 — Cyanase C-terminal domain
超家族 Superfamily superfamily	d.72.1 — Cyanase C-terminal domain
家族 Family family	d.72.1.1 — Cyanase C-terminal domain

结构域编号 domain_id	d2iu7h1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.35 — lambda repressor-like DNA-binding domains
超家族 Superfamily superfamily	a.35.1 — lambda repressor-like DNA-binding domains
家族 Family family	a.35.1.4 — Cyanase N-terminal domain

结构域编号 domain_id	d2iu7h2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.72 — Cyanase C-terminal domain
超家族 Superfamily superfamily	d.72.1 — Cyanase C-terminal domain
家族 Family family	d.72.1.1 — Cyanase C-terminal domain

结构域编号 domain_id	d2iu7i1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.35 — lambda repressor-like DNA-binding domains
超家族 Superfamily superfamily	a.35.1 — lambda repressor-like DNA-binding domains
家族 Family family	a.35.1.4 — Cyanase N-terminal domain

结构域编号 domain_id	d2iu7i2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.72 — Cyanase C-terminal domain
超家族 Superfamily superfamily	d.72.1 — Cyanase C-terminal domain
家族 Family family	d.72.1.1 — Cyanase C-terminal domain

结构域编号 domain_id	d2iu7j1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.35 — lambda repressor-like DNA-binding domains
超家族 Superfamily superfamily	a.35.1 — lambda repressor-like DNA-binding domains
家族 Family family	a.35.1.4 — Cyanase N-terminal domain

结构域编号 domain_id	d2iu7j2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.72 — Cyanase C-terminal domain
超家族 Superfamily superfamily	d.72.1 — Cyanase C-terminal domain
家族 Family family	d.72.1.1 — Cyanase C-terminal domain

CATH v4.4 (20 domains)

结构域编号 domain_id	2iu7A01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	260 — 434 Repressor (Amino-terminal Domain)
同源超家族 H-superfamily homologous superfamily	40 — lambda repressor-like DNA-binding domains

结构域编号 domain_id	2iu7A02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1160 — Cyanate Lyase; Chain: A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Cyanate lyase, C-terminal domain

结构域编号 domain_id	2iu7B01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	260 — 434 Repressor (Amino-terminal Domain)
同源超家族 H-superfamily homologous superfamily	40 — lambda repressor-like DNA-binding domains

结构域编号 domain_id	2iu7B02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1160 — Cyanate Lyase; Chain: A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Cyanate lyase, C-terminal domain

结构域编号 domain_id	2iu7C01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	260 — 434 Repressor (Amino-terminal Domain)
同源超家族 H-superfamily homologous superfamily	40 — lambda repressor-like DNA-binding domains

结构域编号 domain_id	2iu7C02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1160 — Cyanate Lyase; Chain: A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Cyanate lyase, C-terminal domain

结构域编号 domain_id	2iu7D01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	260 — 434 Repressor (Amino-terminal Domain)
同源超家族 H-superfamily homologous superfamily	40 — lambda repressor-like DNA-binding domains

结构域编号 domain_id	2iu7D02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1160 — Cyanate Lyase; Chain: A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Cyanate lyase, C-terminal domain

结构域编号 domain_id	2iu7E01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	260 — 434 Repressor (Amino-terminal Domain)
同源超家族 H-superfamily homologous superfamily	40 — lambda repressor-like DNA-binding domains

结构域编号 domain_id	2iu7E02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1160 — Cyanate Lyase; Chain: A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Cyanate lyase, C-terminal domain

结构域编号 domain_id	2iu7F01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	260 — 434 Repressor (Amino-terminal Domain)
同源超家族 H-superfamily homologous superfamily	40 — lambda repressor-like DNA-binding domains

结构域编号 domain_id	2iu7F02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1160 — Cyanate Lyase; Chain: A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Cyanate lyase, C-terminal domain

结构域编号 domain_id	2iu7G01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	260 — 434 Repressor (Amino-terminal Domain)
同源超家族 H-superfamily homologous superfamily	40 — lambda repressor-like DNA-binding domains

结构域编号 domain_id	2iu7G02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1160 — Cyanate Lyase; Chain: A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Cyanate lyase, C-terminal domain

结构域编号 domain_id	2iu7H01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	260 — 434 Repressor (Amino-terminal Domain)
同源超家族 H-superfamily homologous superfamily	40 — lambda repressor-like DNA-binding domains

结构域编号 domain_id	2iu7H02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1160 — Cyanate Lyase; Chain: A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Cyanate lyase, C-terminal domain

结构域编号 domain_id	2iu7I01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	260 — 434 Repressor (Amino-terminal Domain)
同源超家族 H-superfamily homologous superfamily	40 — lambda repressor-like DNA-binding domains

结构域编号 domain_id	2iu7I02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1160 — Cyanate Lyase; Chain: A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Cyanate lyase, C-terminal domain

结构域编号 domain_id	2iu7J01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	260 — 434 Repressor (Amino-terminal Domain)
同源超家族 H-superfamily homologous superfamily	40 — lambda repressor-like DNA-binding domains

结构域编号 domain_id	2iu7J02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1160 — Cyanate Lyase; Chain: A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Cyanate lyase, C-terminal domain

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7. 引用文献 (2)

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晶胞边长 a length_a	82.514 Å
晶胞边长 b length_b	82.444 Å
晶胞边长 c length_c	84.498 Å
晶胞夹角 α angle_alpha	61.90 °
晶胞夹角 β angle_beta	72.56 °
晶胞夹角 γ angle_gamma	69.59 °
晶胞分子数 Z z_pdb	10

空间群 space_group	P 1
空间群编号 int_tables_number	1
晶系 crystal_system	—

分辨率 resolution	1.910 Å
最低分辨率 resolution_low	76.250 Å
R 因子 r_factor	0.1340
R_work r_work	0.1310
R_free r_free	0.1860