1gth

DIHYDROPYRIMIDINE DEHYDROGENASE (DPD) FROM PIG, TERNARY COMPLEX WITH NADPH AND 5-IODOURACIL

Method: X-RAY DIFFRACTION D_max: 190.3 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	1gth
沉积日期 deposition_date	2002-01-15
结构标题 title	DIHYDROPYRIMIDINE DEHYDROGENASE (DPD) FROM PIG, TERNARY COMPLEX WITH NADPH AND 5-IODOURACIL
关键词 keywords	ELECTRON TRANSFER, FLAVIN, IRON-SULFUR CLUSTERS, PYRIMIDINE CATABOLISM, 5-FLUOROURACIL DEGRADATION, 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	62.10 Å
回转半径 Rg (电子) rg_electron	62.98 Å
零角强度 I(0) i0	3046760000.00
分子量 molecular_weight	456420.0 kDa
排除体积 excluded_volume	566990 Å³
包络体积 envelope_volume	747300 Å³
水化壳体积 shell_volume	100300 Å³
包络直径 envelope_diameter	207.9 Å
壳层 Rg shell_rg	60.52 Å
包络 Rg envelope_rg	62.44 Å
形状 Rg shape_rg	63.06 Å
总 Rg total_rg	62.67 Å
总原子数 total_atoms	31689
残基数 n_residues	4065
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	190.3 Å
Rg (实空间) rg_real	62.70 Å
Rg 误差 (实空间) rg_real_error	1.35 Å
I(0) (实空间) i0_real	3.0460e+09
I(0) 误差 (实空间) i0_real_error	6.2370e+07
Rg (倒空间) rg_reciprocal	61.49 Å
I(0) (倒空间) i0_reciprocal	3040000000.0000
解质量估计 total_estimate	0.7987
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	53.3 Å
偏度 Skewness skewness	0.446
峰度 Kurtosis kurtosis	-0.696
角度范围 angular_range	— – 0.1250 Å⁻¹
当前正则化参数 α current_alpha	0.0002
最高正则化参数 α highest_alpha	316200000.0000
实空间数据点数 n_real_points	26
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.815; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.934; Smooth: 0.002

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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 (9)

Entity 1 polymer

描述 description	DIHYDROPYRIMIDINE DEHYDROGENASE
分子量 formula_weight	111603.3 kDa
EC 编号 ec_number	1.3.1.2
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,B,C,D
原子数 atom_count	34762

MAPVLSKDVADIESILALNPRTQSHAALHSTLAKKLDKKHWKRNPDKNCFHCEKLENNFDDIKHTTLGERGALREAMRCLKCADAPCQKSCPTHLDIKSFITSISNKNYYGAAKMIFSDNPLGLTCGMVCPTSDLCVGGCNLYATEEGSINIGGLQQFASEVFKAMNIPQIRNPCLPSQEKMPEAYSAKIALLGAGPASISCASFLARLGYSDITIFEKQEYVGGLSTSEIPQFRLPYDVVNFEIELMKDLGVKIICGKSLSENEITLNTLKEEGYKAAFIGIGLPEPKTDDIFQGLTQDQGFYTSKDFLPLVAKSSKAGMCACHSPLPSIRGAVIVLGAGDTAFDCATSALRCGARRVFLVFRKGFVNIRAVPEEVELAKEEKCEFLPFLSPRKVIVKGGRIVAVQFVRTEQDETGKWNEDEDQIVHLKADVVISAFGSVLRDPKVKEALSPIKFNRWDLPEVDPETMQTSEPWVFAGGDIVGMANTTVESVNDGKQASWYIHKYIQAQYGASVSAKPELPLFYTPVDLVDISVEMAGLKFINPFGLASAAPTTSSSMIRRAFEAGWGFALTKTFSLDKDIVTNVSPRIVRGTTSGPMYGPGQSSFLNIELISEKTAAYWCQSVTELKADFPDNIVIASIMCSYNKNDWMELSRKAEASGADALELNLSCPHGMGERGMGLACGQDPELVRNICRWVRQAVQIPFFAKLTPNVTDIVSIARAAKEGGADGVTATNTVSGLMGLKADGTPWPAVGAGKRTTYGGVSGTAIRPIALRAVTTIARALPGFPILATGGIDSAESGLQFLHSGASVLQVCSAVQNQDFTVIQDYCTGLKALLYLKSIEELQGWDGQSPGTESHQKGKPVPRIAELMGKKLPNFGPYLEQRKKIIAEEKMRLKEQNAAFPPLERKPFIPKKPIPAIKDVIGKALQYLGTFGELSNIEQVVAVIDEEMCINCGKCYMTCNDSGYQAIQFDPETHLPTVTDTCTGCTLCLSVCPIIDCIRMVSRTTPYEPKRGLPLAVNPVC

来源 Source

来源生物 organism	SUS SCROFA
通用名 common_name	PIG
NCBI 分类编号 ncbi_taxonomy_id	9823
宿主生物 host_organism	Escherichia coli DH5[alpha]

Entity 2 non-polymer

描述 description	IRON/SULFUR CLUSTER
分子量 formula_weight	351.6 kDa
来源方法 src_method	syn
拷贝数 entity_count	16

Entity 3 non-polymer

描述 description	FLAVIN MONONUCLEOTIDE
分子量 formula_weight	456.3 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

Entity 4 non-polymer

描述 description	FLAVIN-ADENINE DINUCLEOTIDE
分子量 formula_weight	785.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

Entity 5 non-polymer

描述 description	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
分子量 formula_weight	745.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

Entity 6 non-polymer

描述 description	(5S)-5-IODODIHYDRO-2,4(1H,3H)-PYRIMIDINEDIONE
分子量 formula_weight	240.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 7 non-polymer

描述 description	5-IODOURACIL
分子量 formula_weight	238.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 8 non-polymer

描述 description	URACIL
分子量 formula_weight	112.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 9 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	3073

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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	d1gtha1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.1 — Globin-like
超家族 Superfamily superfamily	a.1.2 — alpha-helical ferredoxin
家族 Family family	a.1.2.2 — Dihydropyrimidine dehydrogenase, N-terminal domain

结构域编号 domain_id	d1gtha2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.4 — FMN-linked oxidoreductases
家族 Family family	c.1.4.1 — FMN-linked oxidoreductases

结构域编号 domain_id	d1gtha3
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.3 — FAD/NAD(P)-binding domain
超家族 Superfamily superfamily	c.3.1 — FAD/NAD(P)-binding domain
家族 Family family	c.3.1.1 — C-terminal domain of adrenodoxin reductase-like

结构域编号 domain_id	d1gtha4
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.4 — Nucleotide-binding domain
超家族 Superfamily superfamily	c.4.1 — Nucleotide-binding domain
家族 Family family	c.4.1.1 — N-terminal domain of adrenodoxin reductase-like

结构域编号 domain_id	d1gtha5
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.58 — Ferredoxin-like
超家族 Superfamily superfamily	d.58.1 — 4Fe-4S ferredoxins
家族 Family family	d.58.1.5 — Ferredoxin domains from multidomain proteins

结构域编号 domain_id	d1gthb1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.1 — Globin-like
超家族 Superfamily superfamily	a.1.2 — alpha-helical ferredoxin
家族 Family family	a.1.2.2 — Dihydropyrimidine dehydrogenase, N-terminal domain

结构域编号 domain_id	d1gthb2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.4 — FMN-linked oxidoreductases
家族 Family family	c.1.4.1 — FMN-linked oxidoreductases

结构域编号 domain_id	d1gthb3
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.3 — FAD/NAD(P)-binding domain
超家族 Superfamily superfamily	c.3.1 — FAD/NAD(P)-binding domain
家族 Family family	c.3.1.1 — C-terminal domain of adrenodoxin reductase-like

结构域编号 domain_id	d1gthb4
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.4 — Nucleotide-binding domain
超家族 Superfamily superfamily	c.4.1 — Nucleotide-binding domain
家族 Family family	c.4.1.1 — N-terminal domain of adrenodoxin reductase-like

结构域编号 domain_id	d1gthb5
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.58 — Ferredoxin-like
超家族 Superfamily superfamily	d.58.1 — 4Fe-4S ferredoxins
家族 Family family	d.58.1.5 — Ferredoxin domains from multidomain proteins

结构域编号 domain_id	d1gthc1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.1 — Globin-like
超家族 Superfamily superfamily	a.1.2 — alpha-helical ferredoxin
家族 Family family	a.1.2.2 — Dihydropyrimidine dehydrogenase, N-terminal domain

结构域编号 domain_id	d1gthc2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.4 — FMN-linked oxidoreductases
家族 Family family	c.1.4.1 — FMN-linked oxidoreductases

结构域编号 domain_id	d1gthc3
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.3 — FAD/NAD(P)-binding domain
超家族 Superfamily superfamily	c.3.1 — FAD/NAD(P)-binding domain
家族 Family family	c.3.1.1 — C-terminal domain of adrenodoxin reductase-like

结构域编号 domain_id	d1gthc4
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.4 — Nucleotide-binding domain
超家族 Superfamily superfamily	c.4.1 — Nucleotide-binding domain
家族 Family family	c.4.1.1 — N-terminal domain of adrenodoxin reductase-like

结构域编号 domain_id	d1gthc5
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.58 — Ferredoxin-like
超家族 Superfamily superfamily	d.58.1 — 4Fe-4S ferredoxins
家族 Family family	d.58.1.5 — Ferredoxin domains from multidomain proteins

结构域编号 domain_id	d1gthd1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.1 — Globin-like
超家族 Superfamily superfamily	a.1.2 — alpha-helical ferredoxin
家族 Family family	a.1.2.2 — Dihydropyrimidine dehydrogenase, N-terminal domain

结构域编号 domain_id	d1gthd2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.4 — FMN-linked oxidoreductases
家族 Family family	c.1.4.1 — FMN-linked oxidoreductases

结构域编号 domain_id	d1gthd3
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.3 — FAD/NAD(P)-binding domain
超家族 Superfamily superfamily	c.3.1 — FAD/NAD(P)-binding domain
家族 Family family	c.3.1.1 — C-terminal domain of adrenodoxin reductase-like

结构域编号 domain_id	d1gthd4
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.4 — Nucleotide-binding domain
超家族 Superfamily superfamily	c.4.1 — Nucleotide-binding domain
家族 Family family	c.4.1.1 — N-terminal domain of adrenodoxin reductase-like

结构域编号 domain_id	d1gthd5
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.58 — Ferredoxin-like
超家族 Superfamily superfamily	d.58.1 — 4Fe-4S ferredoxins
家族 Family family	d.58.1.5 — Ferredoxin domains from multidomain proteins

CATH v4.4 (20 domains)

结构域编号 domain_id	1gthA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	70 — Alpha-Beta Plaits
同源超家族 H-superfamily homologous superfamily	20 —

结构域编号 domain_id	1gthA02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	1060 — Fumarate Reductase Iron-sulfur Protein; Chain B, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Alpha-helical ferredoxin

结构域编号 domain_id	1gthA03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	50 — FAD/NAD(P)-binding domain
同源超家族 H-superfamily homologous superfamily	60 — FAD/NAD(P)-binding domain

结构域编号 domain_id	1gthA04
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	50 — FAD/NAD(P)-binding domain
同源超家族 H-superfamily homologous superfamily	60 — FAD/NAD(P)-binding domain

结构域编号 domain_id	1gthA05
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	70 — Aldolase class I

结构域编号 domain_id	1gthB01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	70 — Alpha-Beta Plaits
同源超家族 H-superfamily homologous superfamily	20 —

结构域编号 domain_id	1gthB02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	1060 — Fumarate Reductase Iron-sulfur Protein; Chain B, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Alpha-helical ferredoxin

结构域编号 domain_id	1gthB03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	50 — FAD/NAD(P)-binding domain
同源超家族 H-superfamily homologous superfamily	60 — FAD/NAD(P)-binding domain

结构域编号 domain_id	1gthB04
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	50 — FAD/NAD(P)-binding domain
同源超家族 H-superfamily homologous superfamily	60 — FAD/NAD(P)-binding domain

结构域编号 domain_id	1gthB05
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	70 — Aldolase class I

结构域编号 domain_id	1gthC01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	70 — Alpha-Beta Plaits
同源超家族 H-superfamily homologous superfamily	20 —

结构域编号 domain_id	1gthC02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	1060 — Fumarate Reductase Iron-sulfur Protein; Chain B, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Alpha-helical ferredoxin

结构域编号 domain_id	1gthC03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	50 — FAD/NAD(P)-binding domain
同源超家族 H-superfamily homologous superfamily	60 — FAD/NAD(P)-binding domain

结构域编号 domain_id	1gthC04
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	50 — FAD/NAD(P)-binding domain
同源超家族 H-superfamily homologous superfamily	60 — FAD/NAD(P)-binding domain

结构域编号 domain_id	1gthC05
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	70 — Aldolase class I

结构域编号 domain_id	1gthD01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	70 — Alpha-Beta Plaits
同源超家族 H-superfamily homologous superfamily	20 —

结构域编号 domain_id	1gthD02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	1060 — Fumarate Reductase Iron-sulfur Protein; Chain B, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Alpha-helical ferredoxin

结构域编号 domain_id	1gthD03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	50 — FAD/NAD(P)-binding domain
同源超家族 H-superfamily homologous superfamily	60 — FAD/NAD(P)-binding domain

结构域编号 domain_id	1gthD04
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	50 — FAD/NAD(P)-binding domain
同源超家族 H-superfamily homologous superfamily	60 — FAD/NAD(P)-binding domain

结构域编号 domain_id	1gthD05
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	70 — Aldolase class I

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7. 引用文献 (2)

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晶胞边长 a length_a	82.210 Å
晶胞边长 b length_b	159.690 Å
晶胞边长 c length_c	167.590 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	97.11 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	8

空间群 space_group	P 1 21 1
空间群编号 int_tables_number	4
晶系 crystal_system	—

分辨率 resolution	2.250 Å
最低分辨率 resolution_low	25.000 Å
R 因子 r_factor	0.1770
R_work r_work	0.1770
R_free r_free	0.2090