2whi

Crystal structure of Mycobacterium Tuberculosis Glutamine Synthetase in complex with a purine analogue inhibitor and L-methionine-S- sulfoximine phosphate.

Method: X-RAY DIFFRACTION

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

GLUTAMINE SYNTHETASE 1

MYCOBACTERIUM TUBERCULOSIS

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 12	1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3,7-dihydro-1H-purine-2,6-dione × 12 MAGNESIUM ION × 36 L-METHIONINE-S-SULFOXIMINE PHOSPHATE × 12 PHOSPHATE ION × 12 CHLORIDE ION × 12 PENTAETHYLENE GLYCOL × 12 water × 12	与蛋白数一致
2	蛋白同源多聚体	同源多聚体	蛋白 6	1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3,7-dihydro-1H-purine-2,6-dione × 6 MAGNESIUM ION × 18 L-METHIONINE-S-SULFOXIMINE PHOSPHATE × 6 PHOSPHATE ION × 6 CHLORIDE ION × 6 PENTAETHYLENE GLYCOL × 6 water × 6	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	GLNA1_MYCTU
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 10–486； UniProt 2–478 作者链 B； PDB构建体 10–486； UniProt 2–478 作者链 C； PDB构建体 10–486； UniProt 2–478 作者链 D； PDB构建体 10–486； UniProt 2–478 作者链 E； PDB构建体 10–486； UniProt 2–478 作者链 F； PDB构建体 10–486； UniProt 2–478

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	2whi
沉积日期 deposition_date	2009-05-05
结构标题 title	Crystal structure of Mycobacterium Tuberculosis Glutamine Synthetase in complex with a purine analogue inhibitor and L-methionine-S- sulfoximine phosphate.
关键词 keywords	;NUCLEOTIDE-BINDING, TRANSITION STATE MIMIC, TAUT STATE, ATP-BINDING, PURINE ANALOGUE, GLNA1, MT2278, LIGASE, RV2220, CYTOPLASM, SYNTHETASE ;; LIGASE
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。

2whi__assembly_1__model_1

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

下载该曲线 .dat

2whi__assembly_1__model_1 | I(q)

100 个绘图点；横轴和纵轴均采用对数尺度。

2whi__assembly_1__model_1 | P(r) · Pending

P(r) 将按相同 assembly/model 分别计算和展示。

Rg（Guinier）	54.77 Å
Rg（电子密度）	54.25 Å
总 Rg	54.62 Å
原子数	46068
残基数	5712
排除体积	812230 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	`2whi__assembly_1__model_1`	dodecameric （12）	成功	4.1.3-1-20251215 (887e7ef)	查看下载
2	1	`2whi__assembly_2__model_1`	hexameric （6）	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 (8)

实体 1 Entity 1 polymer

描述 description	GLUTAMINE SYNTHETASE 1
分子量 formula_weight	54584.7 kDa
EC 编号 ec_number	6.3.1.2
来源方法 src_method	man
拷贝数 entity_count	6

聚合物 Polymer

聚合物类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D,E,F
原子数 atom_count	24683

MAHHHHHHGTEKTPDDVFKLAKDEKVEYVDVRFCDLPGIMQHFTIPASAFDKSVFDDGLAFDGSSIRGFQSIHESDMLLLPDPETARIDPFRAAKTLNINFFVHDPFTLEPYSRDPRNIARKAENYLISTGIADTAYFGAEAEFYIFDSVSFDSRANGSFYEVDAISGWWNTGAATEADGSPNRGYKVRHKGGYFPVAPNDQYVDLRDKMLTNLINSGFILEKGHHEVGSGGQAEINYQFNSLLHAADDMQLYKYIIKNTAWQNGKTVTFMPKPLFGDNGSGMHCHQSLWKDGAPLMYDETGYAGLSDTARHYIGGLLHHAPSLLAFTNPTVNSYKRLVPGYEAPINLVYSQRNRSACVRIPITGSNPKAKRLEFRSPDSSGNPYLAFSAMLMAGLDGIKNKIEPQAPVDKDLYELPPEEAASIPQTPTQLSDVIDRLEADHEYLTEGGVFTNDLIETWISFKRENEIEPVNIRPHPYEFALYYDV

来源 Source

来源生物 organism	MYCOBACTERIUM TUBERCULOSIS
NCBI 分类编号 ncbi_taxonomy_id	83332
宿主生物 host_organism	ESCHERICHIA COLI

实体 2 Entity 2 non-polymer

描述 description	1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3,7-dihydro-1H-purine-2,6-dione
分子量 formula_weight	424.3 kDa
来源方法 src_method	syn
拷贝数 entity_count	6

实体 3 Entity 3 non-polymer

描述 description	MAGNESIUM ION
分子量 formula_weight	24.3 kDa
来源方法 src_method	syn
拷贝数 entity_count	18

实体 4 Entity 4 non-polymer

描述 description	L-METHIONINE-S-SULFOXIMINE PHOSPHATE
分子量 formula_weight	260.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	6

实体 5 Entity 5 non-polymer

描述 description	PHOSPHATE ION
分子量 formula_weight	95.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	6

实体 6 Entity 6 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	6

实体 7 Entity 7 non-polymer

描述 description	PENTAETHYLENE GLYCOL
分子量 formula_weight	238.3 kDa
来源方法 src_method	syn
拷贝数 entity_count	6

实体 8 Entity 8 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	1649

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6. 折叠分类 (SCOP + CATH) 24 domains

SCOP 2.08 (12 domains)

结构域编号 domain_id	d2whia1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.15 — beta-Grasp (ubiquitin-like)
超家族 Superfamily superfamily	d.15.9 — Glutamine synthetase, N-terminal domain
家族 Family family	d.15.9.0 — automated matches

结构域编号 domain_id	d2whia2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.128 — Glutamine synthetase/guanido kinase
超家族 Superfamily superfamily	d.128.1 — Glutamine synthetase/guanido kinase
家族 Family family	d.128.1.0 — automated matches

结构域编号 domain_id	d2whib1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.15 — beta-Grasp (ubiquitin-like)
超家族 Superfamily superfamily	d.15.9 — Glutamine synthetase, N-terminal domain
家族 Family family	d.15.9.0 — automated matches

结构域编号 domain_id	d2whib2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.128 — Glutamine synthetase/guanido kinase
超家族 Superfamily superfamily	d.128.1 — Glutamine synthetase/guanido kinase
家族 Family family	d.128.1.0 — automated matches

结构域编号 domain_id	d2whic1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.15 — beta-Grasp (ubiquitin-like)
超家族 Superfamily superfamily	d.15.9 — Glutamine synthetase, N-terminal domain
家族 Family family	d.15.9.0 — automated matches

结构域编号 domain_id	d2whic2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.128 — Glutamine synthetase/guanido kinase
超家族 Superfamily superfamily	d.128.1 — Glutamine synthetase/guanido kinase
家族 Family family	d.128.1.0 — automated matches

结构域编号 domain_id	d2whid1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.15 — beta-Grasp (ubiquitin-like)
超家族 Superfamily superfamily	d.15.9 — Glutamine synthetase, N-terminal domain
家族 Family family	d.15.9.0 — automated matches

结构域编号 domain_id	d2whid2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.128 — Glutamine synthetase/guanido kinase
超家族 Superfamily superfamily	d.128.1 — Glutamine synthetase/guanido kinase
家族 Family family	d.128.1.0 — automated matches

结构域编号 domain_id	d2whie1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.15 — beta-Grasp (ubiquitin-like)
超家族 Superfamily superfamily	d.15.9 — Glutamine synthetase, N-terminal domain
家族 Family family	d.15.9.0 — automated matches

结构域编号 domain_id	d2whie2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.128 — Glutamine synthetase/guanido kinase
超家族 Superfamily superfamily	d.128.1 — Glutamine synthetase/guanido kinase
家族 Family family	d.128.1.0 — automated matches

结构域编号 domain_id	d2whif1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.15 — beta-Grasp (ubiquitin-like)
超家族 Superfamily superfamily	d.15.9 — Glutamine synthetase, N-terminal domain
家族 Family family	d.15.9.0 — automated matches

结构域编号 domain_id	d2whif2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.128 — Glutamine synthetase/guanido kinase
超家族 Superfamily superfamily	d.128.1 — Glutamine synthetase/guanido kinase
家族 Family family	d.128.1.0 — automated matches

CATH v4.4 (12 domains)

结构域编号 domain_id	2whiA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	20 — Ubiquitin-like (UB roll)
同源超家族 H-superfamily homologous superfamily	70 — Glutamine synthetase, N-terminal domain

结构域编号 domain_id	2whiA02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	590 — Creatine Kinase; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Glutamine synthetase/guanido kinase, catalytic domain

结构域编号 domain_id	2whiB01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	20 — Ubiquitin-like (UB roll)
同源超家族 H-superfamily homologous superfamily	70 — Glutamine synthetase, N-terminal domain

结构域编号 domain_id	2whiB02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	590 — Creatine Kinase; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Glutamine synthetase/guanido kinase, catalytic domain

结构域编号 domain_id	2whiC01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	20 — Ubiquitin-like (UB roll)
同源超家族 H-superfamily homologous superfamily	70 — Glutamine synthetase, N-terminal domain

结构域编号 domain_id	2whiC02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	590 — Creatine Kinase; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Glutamine synthetase/guanido kinase, catalytic domain

结构域编号 domain_id	2whiD01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	20 — Ubiquitin-like (UB roll)
同源超家族 H-superfamily homologous superfamily	70 — Glutamine synthetase, N-terminal domain

结构域编号 domain_id	2whiD02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	590 — Creatine Kinase; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Glutamine synthetase/guanido kinase, catalytic domain

结构域编号 domain_id	2whiE01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	20 — Ubiquitin-like (UB roll)
同源超家族 H-superfamily homologous superfamily	70 — Glutamine synthetase, N-terminal domain

结构域编号 domain_id	2whiE02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	590 — Creatine Kinase; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Glutamine synthetase/guanido kinase, catalytic domain

结构域编号 domain_id	2whiF01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	20 — Ubiquitin-like (UB roll)
同源超家族 H-superfamily homologous superfamily	70 — Glutamine synthetase, N-terminal domain

结构域编号 domain_id	2whiF02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	590 — Creatine Kinase; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Glutamine synthetase/guanido kinase, catalytic domain

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晶胞边长 a length_a	133.210 Å
晶胞边长 b length_b	228.760 Å
晶胞边长 c length_c	202.700 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	48

空间群 space_group	C 2 2 21
空间群编号 int_tables_number	20
晶系 crystal_system	—

分辨率 resolution	2.200 Å
最低分辨率 resolution_low	39.810 Å
R 因子 r_factor	0.2119
R_work r_work	0.2109
R_free r_free	0.2312

Crystal structure of Mycobacterium Tuberculosis Glutamine Synthetase in complex with a purine analogue inhibitor and L-methionine-S- sulfoximine phosphate.

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

GLUTAMINE SYNTHETASE 1

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

2whi__assembly_1__model_1

2whi__assembly_1__model_1 | I(q)

2whi__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 (8)

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 water

6. 折叠分类 (SCOP + CATH) 24 domains

SCOP 2.08 (12 domains)

CATH v4.4 (12 domains)

7. 引用文献 (2)

Crystal structure of Mycobacterium Tuberculosis Glutamine Synthetase in complex with a purine analogue inhibitor and L-methionine-S- sulfoximine phosphate.

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

GLUTAMINE SYNTHETASE 1

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

2whi__assembly_1__model_1

2whi__assembly_1__model_1 | I(q)

2whi__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 (8)

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 water

6. 折叠分类 (SCOP + CATH) 24 domains

SCOP 2.08 (12 domains)

CATH v4.4 (12 domains)

7. 引用文献 (2)