SAXSdb — 1cqx

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1. 蛋白身份与相关结构 Protein Identity & Related Structures

FLAVOHEMOPROTEIN

物种未注明

当前结构中的状态

Assembly	聚集状态	构建体	突变与修饰	配体、离子与共同组分	实验方法与环境	结构质量
1	蛋白单体单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 A； UniProt 1–403	未记录	NA SODIUM ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 1 FAD FLAVIN-ADENINE DINUCLEOTIDE × 1 DGG 1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCTANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, HANGING DROP；pH 6.3；281 K；protein solution: TRIS, potassium chloride, DTT, plus precipitant; precipitant: PEG 3350, sodium chloride, sodium citrate, pH 6.3, VAPOR DIFFUSION, HANGING DROP, temperature 281K	分辨率 1.75 Å R-free 0.215
2	蛋白单体单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 B； UniProt 1–403	未记录	HEM PROTOPORPHYRIN IX CONTAINING FE × 1 FAD FLAVIN-ADENINE DINUCLEOTIDE × 1 DGG 1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCTANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, HANGING DROP；pH 6.3；281 K；protein solution: TRIS, potassium chloride, DTT, plus precipitant; precipitant: PEG 3350, sodium chloride, sodium citrate, pH 6.3, VAPOR DIFFUSION, HANGING DROP, temperature 281K	分辨率 1.75 Å R-free 0.215
3	蛋白同源多聚体同源多聚体蛋白 × 2 PDB 声明：dimeric（2）与蛋白拷贝数一致	链 A； UniProt 1–403 链 B； UniProt 1–403	未记录	NA SODIUM ION × 1 HEM PROTOPORPHYRIN IX CONTAINING FE × 2 FAD FLAVIN-ADENINE DINUCLEOTIDE × 2 DGG 1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCTANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, HANGING DROP；pH 6.3；281 K；protein solution: TRIS, potassium chloride, DTT, plus precipitant; precipitant: PEG 3350, sodium chloride, sodium citrate, pH 6.3, VAPOR DIFFUSION, HANGING DROP, temperature 281K	分辨率 1.75 Å R-free 0.215

数据库中的同蛋白其他状态

以下每一行都是同一 UniProt 蛋白在另一个 PDB 条目中的 biological assembly， “相对当前条目”直接指出证据层面的不同；没有差异标签表示当前已读取字段一致。

其他 PDB	相对当前条目 1CQX	Assembly / 聚集状态	构建体	突变与修饰	配体、离子与非聚合物	实验方法与环境	结构质量
3OZU The Crystal Structure of flavohemoglobin from R. eutrophus in complex with miconazole 提交 2010-09-27	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–403（403 aa）	未记录	HEM PROTOPORPHYRIN IX CONTAINING FE × 1 FAD FLAVIN-ADENINE DINUCLEOTIDE × 1 X89 1-[(2R)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole × 1 PO4 PHOSPHATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；277 K；1.5M ammonium sulphate, 25% (w/v) glycerol and 0.1M Tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.00 Å R-free 0.233
3OZU The Crystal Structure of flavohemoglobin from R. eutrophus in complex with miconazole 提交 2010-09-27	配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 1–403（403 aa）	未记录	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 FAD FLAVIN-ADENINE DINUCLEOTIDE × 2 X89 1-[(2R)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole × 2 PO4 PHOSPHATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；277 K；1.5M ammonium sulphate, 25% (w/v) glycerol and 0.1M Tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.00 Å R-free 0.233
3OZV The Crystal Structure of flavohemoglobin from R. eutrophus in complex with econazole 提交 2010-09-27	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–403（403 aa）	未记录	HEM PROTOPORPHYRIN IX CONTAINING FE × 1 FAD FLAVIN-ADENINE DINUCLEOTIDE × 1 DGG 1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCTANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL × 1 ECN 1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE × 1 PO4 PHOSPHATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；277 K；1.5M ammonium sulphate, 25% (w/v) glycerol and 0.1M Tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.40 Å R-free 0.248
3OZV The Crystal Structure of flavohemoglobin from R. eutrophus in complex with econazole 提交 2010-09-27	配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 1–403（403 aa）	未记录	HEM PROTOPORPHYRIN IX CONTAINING FE × 1 FAD FLAVIN-ADENINE DINUCLEOTIDE × 1 DGG 1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCTANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL × 1 ECN 1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；277 K；1.5M ammonium sulphate, 25% (w/v) glycerol and 0.1M Tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.40 Å R-free 0.248
3OZV The Crystal Structure of flavohemoglobin from R. eutrophus in complex with econazole 提交 2010-09-27	配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 1–403（403 aa）链 B 1–403（403 aa）	未记录	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 FAD FLAVIN-ADENINE DINUCLEOTIDE × 2 DGG 1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCTANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL × 2 ECN 1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE × 2 PO4 PHOSPHATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；277 K；1.5M ammonium sulphate, 25% (w/v) glycerol and 0.1M Tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.40 Å R-free 0.248
3OZW The Crystal Structure of flavohemoglobin from R. eutrophus in complex with ketoconazole 提交 2010-09-27	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 1–403（403 aa）链 B 1–403（403 aa）	未记录	HEM PROTOPORPHYRIN IX CONTAINING FE × 2 FAD FLAVIN-ADENINE DINUCLEOTIDE × 2 KKK 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine × 2 DGG 1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCTANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL × 1 PO4 PHOSPHATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；277 K；1.5M ammonium sulphate, 25% (w/v) glycerol and 0.1M Tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.30 Å R-free 0.241

共 3 个其他 PDB 条目、6 个 assembly。打开独立比较页并筛选聚集状态

查看构建体与数据证据

UniProt名称	HMP_ALCEU
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 1–403； UniProt 1–403 作者链 B； PDB构建体 1–403； UniProt 1–403

页面优先展示蛋白身份、当前 assembly、共同组分、聚集状态和跨 PDB 结构链接。链映射与序列区间收在“数据证据”中；数据库内部编号、导入时间和 assembly 操作表达式仅用于维护，因此不在读者页面展示。

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2. 结构基本信息 2. Structure Basics

条目编号 entry_id	1cqx
沉积日期 deposition_date	1999-08-12
结构标题 title	Crystal structure of the flavohemoglobin from Alcaligenes eutrophus at 1.75 A resolution
关键词 keywords	GLOBIN FOLD, SIX-STRANDED ANTIPARALLEL BETA SHEET, HELIX-FLANKED FIVE-STRANDED PARALLEL BETA SHEET, LIPID BINDING PROTEIN; LIPID BINDING PROTEIN
实验方法 method	X-RAY DIFFRACTION

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3. SAXS 参数 (CRYSOL 理论计算) 3. SAXS Parameters (CRYSOL)

回转半径 Rg (Guinier) rg_guinier	33.93 Å
回转半径 Rg (电子) rg_electron	33.34 Å
零角强度 I(0) i0	133717000.00
分子量 molecular_weight	93713.0 kDa
排除体积 excluded_volume	117600 Å³
包络体积 envelope_volume	146430 Å³
水化壳体积 shell_volume	38274 Å³
包络直径 envelope_diameter	123.0 Å
壳层 Rg shell_rg	38.58 Å
包络 Rg envelope_rg	33.17 Å
形状 Rg shape_rg	33.37 Å
总 Rg total_rg	33.64 Å
总原子数 total_atoms	6599
残基数 n_residues	806
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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4. P(r) 距离分布 (GNOM 反演) 4. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax	117.6 Å
Rg (实空间) rg_real	34.13 Å
Rg 误差 (实空间) rg_real_error	1.02 Å
I(0) (实空间) i0_real	1.3370e+08
I(0) 误差 (实空间) i0_real_error	2.2380e+06
Rg (倒空间) rg_reciprocal	34.01 Å
I(0) (倒空间) i0_reciprocal	133700000.0000
解质量估计 total_estimate	0.8293
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	32.5 Å
偏度 Skewness skewness	0.501
峰度 Kurtosis kurtosis	-0.392
角度范围 angular_range	— – 0.2350 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	29700000.0000
实空间数据点数 n_real_points	48
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.692; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.773; Smooth: 0.929

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5. 晶体学与实验 5. Crystallography & Experiment

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6. 实体与聚合物信息 Entities & Polymers (6)

实体 1 Entity 1 polymer

描述 description	FLAVOHEMOPROTEIN
分子量 formula_weight	44845.9 kDa
来源方法 src_method	nat
拷贝数 entity_count	2

聚合物 Polymer

聚合物类型 type	polypeptide(L)
链编号 strand_id	A,B
原子数 atom_count	7180

MLTQKTKDIVKATAPVLAEHGYDIIKCFYQRMFEAHPELKNVFNMAHQEQGQQQQALARAVYAYAENIEDPNSLMAVLKNIANKHASLGVKPEQYPIVGEHLLAAIKEVLGNAATDDIISAWAQAYGNLADVLMGMESELYERSAEQPGGWKGWRTFVIREKRPESDVITSFILEPADGGPVVNFEPGQYTSVAIDVPALGLQQIRQYSLSDMPNGRTYRISVKREGGGPQPPGYVSNLLHDHVNVGDQVKLAAPYGSFHIDVDAKTPIVLISGGVGLTPMVSMLKVALQAPPRQVVFVHGARNSAVHAMRDRLREAAKTYENLDLFVFYDQPLPEDVQGRDYDYPGLVDVKQIEKSILLPDADYYICGPIPFMRMQHDALKNLGIHEARIHYEVFGPDLFAE

实体 2 Entity 2 non-polymer

描述 description	SODIUM ION
分子量 formula_weight	23.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

实体 3 Entity 3 non-polymer

描述 description	PROTOPORPHYRIN IX CONTAINING FE
分子量 formula_weight	616.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

实体 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	2

实体 5 Entity 5 non-polymer

描述 description	1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCTANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL
分子量 formula_weight	735.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

实体 6 Entity 6 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	581

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7. 折叠分类 (SCOP + CATH) 12 domains

SCOP 2.08 (6 domains)

结构域编号 domain_id	d1cqxa1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.1 — Globin-like
超家族 Superfamily superfamily	a.1.1 — Globin-like
家族 Family family	a.1.1.2 — Globins

结构域编号 domain_id	d1cqxa2
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.43 — Reductase/isomerase/elongation factor common domain
超家族 Superfamily superfamily	b.43.4 — Riboflavin synthase domain-like
家族 Family family	b.43.4.2 — Ferredoxin reductase FAD-binding domain-like

结构域编号 domain_id	d1cqxa3
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.25 — Ferredoxin reductase-like, C-terminal NADP-linked domain
超家族 Superfamily superfamily	c.25.1 — Ferredoxin reductase-like, C-terminal NADP-linked domain
家族 Family family	c.25.1.5 — Flavohemoglobin, C-terminal domain

结构域编号 domain_id	d1cqxb1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.1 — Globin-like
超家族 Superfamily superfamily	a.1.1 — Globin-like
家族 Family family	a.1.1.2 — Globins

结构域编号 domain_id	d1cqxb2
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.43 — Reductase/isomerase/elongation factor common domain
超家族 Superfamily superfamily	b.43.4 — Riboflavin synthase domain-like
家族 Family family	b.43.4.2 — Ferredoxin reductase FAD-binding domain-like

结构域编号 domain_id	d1cqxb3
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.25 — Ferredoxin reductase-like, C-terminal NADP-linked domain
超家族 Superfamily superfamily	c.25.1 — Ferredoxin reductase-like, C-terminal NADP-linked domain
家族 Family family	c.25.1.5 — Flavohemoglobin, C-terminal domain

CATH v4.4 (6 domains)

结构域编号 domain_id	1cqxA01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	490 — Globin-like
同源超家族 H-superfamily homologous superfamily	10 — Globins

结构域编号 domain_id	1cqxA02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	30 — Elongation Factor Tu (Ef-tu); domain 3
同源超家族 H-superfamily homologous superfamily	10 — Translation factors

结构域编号 domain_id	1cqxA03
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	80 — Nucleotide-binding domain of ferredoxin-NADP reductase (FNR) module

结构域编号 domain_id	1cqxB01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	490 — Globin-like
同源超家族 H-superfamily homologous superfamily	10 — Globins

结构域编号 domain_id	1cqxB02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	30 — Elongation Factor Tu (Ef-tu); domain 3
同源超家族 H-superfamily homologous superfamily	10 — Translation factors

结构域编号 domain_id	1cqxB03
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	80 — Nucleotide-binding domain of ferredoxin-NADP reductase (FNR) module

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8. 引用文献 (2)

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晶胞边长 a length_a	52.200 Å
晶胞边长 b length_b	85.800 Å
晶胞边长 c length_c	103.900 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	81.80 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	4

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	1.750 Å
最低分辨率 resolution_low	10.000 Å
R 因子 r_factor	—
R_work r_work	0.1820
R_free r_free	0.2150

fit	/app/data/saxs_computation/cq/1cqx/1cqx.fit
pddf	/app/data/pr_computation/cq/1cqx/1cqx.pr.out
profile	/app/data/saxs_computation/cq/1cqx/1cqx.dat

Crystal structure of the flavohemoglobin from Alcaligenes eutrophus at 1.75 A resolution

1. 蛋白身份与相关结构 Protein Identity & Related Structures

FLAVOHEMOPROTEIN

当前结构中的状态

数据库中的同蛋白其他状态

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

2. 结构基本信息 2. Structure Basics

3. SAXS 参数 (CRYSOL 理论计算) 3. SAXS Parameters (CRYSOL)

4. P(r) 距离分布 (GNOM 反演) 4. P(r) Analysis (GNOM)

5. 晶体学与实验 5. Crystallography & Experiment

晶胞参数 Unit Cell

对称性 Symmetry

精修参数 Refinement

衍射实验 Diffraction