2iga

Structure of Homoprotocatechuate 2,3-Dioxygenase from B. fuscum in complex with reactive intermediates formed via in crystallo reaction with 4-nitrocatechol at low oxygen concentrations.

Method: X-RAY DIFFRACTION

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

Homoprotocatechuate 2,3-dioxygenase

Brevibacterium fuscum

当前结构中的状态

Assembly	物理组成	蛋白状态	分子拷贝数	共同组分	数据核对
1	蛋白同源多聚体	同源多聚体	蛋白 4	FE (II) ION × 4 CHLORIDE ION × 4 2-KETO,5-NITRO,6-HYDROXY-3,5-HEXADIENOIC ACID × 1 GLYCEROL × 13 CALCIUM ION × 1 (1S)-1-HYDROPEROXY-1-HYDROXY-2-KETO-5-NITROCYCLOHEXA-3,5-DIENE × 2 1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED × 1 OXYGEN MOLECULE × 1 water × 4	与蛋白数一致

数据库中的同蛋白其他状态

查看构建体与数据证据

UniProt名称	Q45135_9MICO
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 1–365； UniProt 1–365 作者链 B； PDB构建体 1–365； UniProt 1–365 作者链 C； PDB构建体 1–365； UniProt 1–365 作者链 D； PDB构建体 1–365； UniProt 1–365

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	2iga
沉积日期 deposition_date	2006-09-22
结构标题 title	Structure of Homoprotocatechuate 2,3-Dioxygenase from B. fuscum in complex with reactive intermediates formed via in crystallo reaction with 4-nitrocatechol at low oxygen concentrations.
关键词 keywords	;oxygenase, extradiol, Fe(II), homoprotocatechuate, alkylperoxo intermediate, substrate-semiquinone, open-ring product, OXIDOREDUCTASE ;; OXIDOREDUCTASE
实验方法 method	X-RAY DIFFRACTION

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3. Official assembly/model 理论 SAXS Official SAXS Profiles

页面只读取最新 assembly 计算结果。每一条曲线都对应明确的 PDB、official biological assembly 和 coordinate model。

2iga__assembly_1__model_1

Assembly 1 · Model 1 · CRYSOL 4.1.3-1-20251215 (887e7ef)

下载该曲线 .dat

2iga__assembly_1__model_1 | I(q)

100 个绘图点；横轴和纵轴均采用对数尺度。

2iga__assembly_1__model_1 | P(r) · Pending

P(r) 将按相同 assembly/model 分别计算和展示。

Rg（Guinier）	33.40 Å
Rg（电子密度）	32.56 Å
总 Rg	33.22 Å
原子数	11689
残基数	1436
排除体积	204860 Å³
最大 q	0.500 Å⁻¹

Assembly	Model	结构单元	聚集说明	状态	CRYSOL	操作
1	1	`2iga__assembly_1__model_1`	tetrameric （4）	成功	4.1.3-1-20251215 (887e7ef)	查看下载

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4. 晶体学与实验 4. Crystallography & Experiment

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5. 实体与聚合物信息 Entities & Polymers (10)

实体 1 Entity 1 polymer

描述 description	Homoprotocatechuate 2,3-dioxygenase
分子量 formula_weight	41755.3 kDa
EC 编号 ec_number	1.13.11.15
来源方法 src_method	man
拷贝数 entity_count	4

聚合物 Polymer

聚合物类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D
原子数 atom_count	12927

MSNEIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYLRSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTERRKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRLDHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVHDTALTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPSWYTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSYHGQASKGFKLGNQL

来源 Source

来源生物 organism	Brevibacterium fuscum
NCBI 分类编号 ncbi_taxonomy_id	47914
宿主生物 host_organism	Escherichia coli BL21(DE3)

实体 2 Entity 2 non-polymer

描述 description	FE (II) ION
分子量 formula_weight	55.8 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

实体 3 Entity 3 non-polymer

描述 description	CHLORIDE ION
分子量 formula_weight	35.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

实体 4 Entity 4 non-polymer

描述 description	2-KETO,5-NITRO,6-HYDROXY-3,5-HEXADIENOIC ACID
分子量 formula_weight	187.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

实体 5 Entity 5 non-polymer

描述 description	GLYCEROL
分子量 formula_weight	92.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	13

实体 6 Entity 6 non-polymer

描述 description	CALCIUM ION
分子量 formula_weight	40.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

实体 7 Entity 7 non-polymer

描述 description	(1S)-1-HYDROPEROXY-1-HYDROXY-2-KETO-5-NITROCYCLOHEXA-3,5-DIENE
分子量 formula_weight	187.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

实体 8 Entity 8 non-polymer

描述 description	1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED
分子量 formula_weight	154.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

实体 9 Entity 9 non-polymer

描述 description	OXYGEN MOLECULE
分子量 formula_weight	32.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

实体 10 Entity 10 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	1042

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6. 折叠分类 (SCOP + CATH) 20 domains

SCOP 2.08 (8 domains)

结构域编号 domain_id	d2igaa1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.32 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
超家族 Superfamily superfamily	d.32.1 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
家族 Family family	d.32.1.3 — Extradiol dioxygenases

结构域编号 domain_id	d2igaa2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.32 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
超家族 Superfamily superfamily	d.32.1 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
家族 Family family	d.32.1.3 — Extradiol dioxygenases

结构域编号 domain_id	d2igab1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.32 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
超家族 Superfamily superfamily	d.32.1 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
家族 Family family	d.32.1.3 — Extradiol dioxygenases

结构域编号 domain_id	d2igab2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.32 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
超家族 Superfamily superfamily	d.32.1 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
家族 Family family	d.32.1.3 — Extradiol dioxygenases

结构域编号 domain_id	d2igac1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.32 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
超家族 Superfamily superfamily	d.32.1 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
家族 Family family	d.32.1.3 — Extradiol dioxygenases

结构域编号 domain_id	d2igac2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.32 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
超家族 Superfamily superfamily	d.32.1 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
家族 Family family	d.32.1.3 — Extradiol dioxygenases

结构域编号 domain_id	d2igad1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.32 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
超家族 Superfamily superfamily	d.32.1 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
家族 Family family	d.32.1.3 — Extradiol dioxygenases

结构域编号 domain_id	d2igad2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.32 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
超家族 Superfamily superfamily	d.32.1 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
家族 Family family	d.32.1.3 — Extradiol dioxygenases

CATH v4.4 (12 domains)

结构域编号 domain_id	2igaA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	180 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase; domain 1
同源超家族 H-superfamily homologous superfamily	10 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase, domain 1

结构域编号 domain_id	2igaA02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	180 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase; domain 1
同源超家族 H-superfamily homologous superfamily	10 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase, domain 1

结构域编号 domain_id	2igaA03
类 Class class	4 — Few Secondary Structures
架构 Architecture architecture	10 — Irregular
拓扑 Topology topology	1270 — homoprotocatechuate 2,3-dioxygenase fold
同源超家族 H-superfamily homologous superfamily	10 — homoprotocatechuate 2,3-dioxygenase domains

结构域编号 domain_id	2igaB01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	180 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase; domain 1
同源超家族 H-superfamily homologous superfamily	10 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase, domain 1

结构域编号 domain_id	2igaB02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	180 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase; domain 1
同源超家族 H-superfamily homologous superfamily	10 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase, domain 1

结构域编号 domain_id	2igaB03
类 Class class	4 — Few Secondary Structures
架构 Architecture architecture	10 — Irregular
拓扑 Topology topology	1270 — homoprotocatechuate 2,3-dioxygenase fold
同源超家族 H-superfamily homologous superfamily	10 — homoprotocatechuate 2,3-dioxygenase domains

结构域编号 domain_id	2igaC01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	180 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase; domain 1
同源超家族 H-superfamily homologous superfamily	10 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase, domain 1

结构域编号 domain_id	2igaC02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	180 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase; domain 1
同源超家族 H-superfamily homologous superfamily	10 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase, domain 1

结构域编号 domain_id	2igaC03
类 Class class	4 — Few Secondary Structures
架构 Architecture architecture	10 — Irregular
拓扑 Topology topology	1270 — homoprotocatechuate 2,3-dioxygenase fold
同源超家族 H-superfamily homologous superfamily	10 — homoprotocatechuate 2,3-dioxygenase domains

结构域编号 domain_id	2igaD01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	180 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase; domain 1
同源超家族 H-superfamily homologous superfamily	10 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase, domain 1

结构域编号 domain_id	2igaD02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	180 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase; domain 1
同源超家族 H-superfamily homologous superfamily	10 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase, domain 1

结构域编号 domain_id	2igaD03
类 Class class	4 — Few Secondary Structures
架构 Architecture architecture	10 — Irregular
拓扑 Topology topology	1270 — homoprotocatechuate 2,3-dioxygenase fold
同源超家族 H-superfamily homologous superfamily	10 — homoprotocatechuate 2,3-dioxygenase domains

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晶胞边长 a length_a	110.678 Å
晶胞边长 b length_b	153.022 Å
晶胞边长 c length_c	96.389 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	90.00 °
晶胞分子数 Z z_pdb	16

空间群 space_group	P 21 21 2
空间群编号 int_tables_number	18
晶系 crystal_system	—

分辨率 resolution	1.950 Å
最低分辨率 resolution_low	52.700 Å
R 因子 r_factor	—
R_work r_work	0.1850
R_free r_free	0.2450

Structure of Homoprotocatechuate 2,3-Dioxygenase from B. fuscum in complex with reactive intermediates formed via in crystallo reaction with 4-nitrocatechol at low oxygen concentrations.

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

Homoprotocatechuate 2,3-dioxygenase

当前结构中的状态

数据库中的同蛋白其他状态

2. 结构基本信息 2. Structure Basics

3. Official assembly/model 理论 SAXS Official SAXS Profiles

2iga__assembly_1__model_1

2iga__assembly_1__model_1 | I(q)

2iga__assembly_1__model_1 | P(r) · Pending

4. 晶体学与实验 4. Crystallography & Experiment

晶胞参数 Unit Cell

对称性 Symmetry

精修参数 Refinement

衍射实验 Diffraction

5. 实体与聚合物信息 Entities & Polymers (10)

实体 1 Entity 1 polymer

聚合物 Polymer

来源 Source

实体 2 Entity 2 non-polymer

实体 3 Entity 3 non-polymer

实体 4 Entity 4 non-polymer

实体 5 Entity 5 non-polymer

实体 6 Entity 6 non-polymer

实体 7 Entity 7 non-polymer

实体 8 Entity 8 non-polymer

实体 9 Entity 9 non-polymer

实体 10 Entity 10 water

6. 折叠分类 (SCOP + CATH) 20 domains

SCOP 2.08 (8 domains)

CATH v4.4 (12 domains)

7. 引用文献 (1)

Structure of Homoprotocatechuate 2,3-Dioxygenase from B. fuscum in complex with reactive intermediates formed via in crystallo reaction with 4-nitrocatechol at low oxygen concentrations.

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

Homoprotocatechuate 2,3-dioxygenase

当前结构中的状态

数据库中的同蛋白其他状态

单体

同源二聚体

同源四聚体

其他同源多聚体

异源或核酸复合物

2. 结构基本信息 2. Structure Basics

3. Official assembly/model 理论 SAXS Official SAXS Profiles

2iga__assembly_1__model_1

2iga__assembly_1__model_1 | I(q)

2iga__assembly_1__model_1 | P(r) · Pending

4. 晶体学与实验 4. Crystallography & Experiment

晶胞参数 Unit Cell

对称性 Symmetry

精修参数 Refinement

衍射实验 Diffraction

5. 实体与聚合物信息 Entities & Polymers (10)

实体 1 Entity 1 polymer

聚合物 Polymer

来源 Source

实体 2 Entity 2 non-polymer

实体 3 Entity 3 non-polymer

实体 4 Entity 4 non-polymer

实体 5 Entity 5 non-polymer

实体 6 Entity 6 non-polymer

实体 7 Entity 7 non-polymer

实体 8 Entity 8 non-polymer

实体 9 Entity 9 non-polymer

实体 10 Entity 10 water

6. 折叠分类 (SCOP + CATH) 20 domains

SCOP 2.08 (8 domains)

CATH v4.4 (12 domains)

7. 引用文献 (1)