2iw8

STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-CYCLIN A F82H-L83V-H84D MUTANT WITH AN O6-CYCLOHEXYLMETHYLGUANINE INHIBITOR

Method: X-RAY DIFFRACTION D_max: 110.4 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	2iw8
沉积日期 deposition_date	2006-06-27
结构标题 title	STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-CYCLIN A F82H-L83V-H84D MUTANT WITH AN O6-CYCLOHEXYLMETHYLGUANINE INHIBITOR
关键词 keywords	PHOSPHORYLATION, NUCLEOTIDE-BINDING, SERINE/THREONINE-PROTEIN KINASE, CELL CYCLE COMPLEX, KINASE, MITOSIS, CELL CYCLE, TRANSFERASE; CELL CYCLE
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	34.21 Å
回转半径 Rg (电子) rg_electron	33.44 Å
零角强度 I(0) i0	213247000.00
分子量 molecular_weight	123640.0 kDa
排除体积 excluded_volume	157330 Å³
包络体积 envelope_volume	193990 Å³
水化壳体积 shell_volume	47280 Å³
包络直径 envelope_diameter	116.8 Å
壳层 Rg shell_rg	41.22 Å
包络 Rg envelope_rg	33.14 Å
形状 Rg shape_rg	33.47 Å
总 Rg total_rg	33.91 Å
总原子数 total_atoms	8714
残基数 n_residues	1072
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	110.4 Å
Rg (实空间) rg_real	34.11 Å
Rg 误差 (实空间) rg_real_error	0.79 Å
I(0) (实空间) i0_real	2.1320e+08
I(0) 误差 (实空间) i0_real_error	3.4900e+06
Rg (倒空间) rg_reciprocal	34.17 Å
I(0) (倒空间) i0_reciprocal	213300000.0000
解质量估计 total_estimate	0.8889
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	45.6 Å
偏度 Skewness skewness	0.221
峰度 Kurtosis kurtosis	-0.399
角度范围 angular_range	— – 0.2300 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	117900000.0000
实空间数据点数 n_real_points	47
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.899; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.856

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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 (5)

Entity 1 polymer

描述 description	CELL DIVISION PROTEIN KINASE 2
分子量 formula_weight	34308.7 kDa
EC 编号 ec_number	2.7.1.37
突变 mutation	YES
来源方法 src_method	man
拷贝数 entity_count	2

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,C
原子数 atom_count	9027

GPGSMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEHVDQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL

来源 Source

来源生物 organism	HOMO SAPIENS
通用名 common_name	HUMAN
NCBI 分类编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	ESCHERICHIA COLI

Entity 2 polymer

描述 description	CYCLIN-A2
分子量 formula_weight	29884.6 kDa
来源方法 src_method	man
拷贝数 entity_count	2

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	B,D

MEVPDYHEDIHTYLREMEVKCKPKVGYMKKQPDITNSMRAILVDWLVEVGEEYKLQNETLHLAVNYIDRFLSSMSVLRGKLQLVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRMEHLVLKVLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAMFLGELSLIDADPYLKYLPSVIAGAAFHLALYTVTGQSWPESLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYKNSKYHGVSLLNPPETLNL

来源 Source

来源生物 organism	HOMO SAPIENS
通用名 common_name	HUMAN
NCBI 分类编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	ESCHERICHIA COLI

Entity 3 non-polymer

描述 description	;O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE ;
分子量 formula_weight	402.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 4 non-polymer

描述 description	MONOTHIOGLYCEROL
分子量 formula_weight	108.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 5 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	309

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6. 折叠分类 (SCOP + CATH) 16 domains

SCOP 2.08 (8 domains)

结构域编号 domain_id	d2iw8a1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.144 — Protein kinase-like (PK-like)
超家族 Superfamily superfamily	d.144.1 — Protein kinase-like (PK-like)
家族 Family family	d.144.1.7 — Protein kinases, catalytic subunit

结构域编号 domain_id	d2iw8a2
类 Class class	l — Artifacts
折叠类型 Fold fold	l.1 — Tags
超家族 Superfamily superfamily	l.1.1 — Tags
家族 Family family	l.1.1.1 — Tags

结构域编号 domain_id	d2iw8b1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.74 — Cyclin-like
超家族 Superfamily superfamily	a.74.1 — Cyclin-like
家族 Family family	a.74.1.1 — Cyclin

结构域编号 domain_id	d2iw8b2
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.74 — Cyclin-like
超家族 Superfamily superfamily	a.74.1 — Cyclin-like
家族 Family family	a.74.1.1 — Cyclin

结构域编号 domain_id	d2iw8c2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.144 — Protein kinase-like (PK-like)
超家族 Superfamily superfamily	d.144.1 — Protein kinase-like (PK-like)
家族 Family family	d.144.1.7 — Protein kinases, catalytic subunit

结构域编号 domain_id	d2iw8c3
类 Class class	l — Artifacts
折叠类型 Fold fold	l.1 — Tags
超家族 Superfamily superfamily	l.1.1 — Tags
家族 Family family	l.1.1.1 — Tags

结构域编号 domain_id	d2iw8d1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.74 — Cyclin-like
超家族 Superfamily superfamily	a.74.1 — Cyclin-like
家族 Family family	a.74.1.1 — Cyclin

结构域编号 domain_id	d2iw8d2
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.74 — Cyclin-like
超家族 Superfamily superfamily	a.74.1 — Cyclin-like
家族 Family family	a.74.1.1 — Cyclin

CATH v4.4 (8 domains)

结构域编号 domain_id	2iw8A01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	200 — Phosphorylase Kinase; domain 1
同源超家族 H-superfamily homologous superfamily	20 — Phosphorylase Kinase; domain 1

结构域编号 domain_id	2iw8A02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	510 — Transferase(Phosphotransferase); domain 1
同源超家族 H-superfamily homologous superfamily	10 — Transferase(Phosphotransferase) domain 1

结构域编号 domain_id	2iw8B01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	472 — Cyclin A; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Cyclin-like

结构域编号 domain_id	2iw8B02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	472 — Cyclin A; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Cyclin-like

结构域编号 domain_id	2iw8C01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	200 — Phosphorylase Kinase; domain 1
同源超家族 H-superfamily homologous superfamily	20 — Phosphorylase Kinase; domain 1

结构域编号 domain_id	2iw8C02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	510 — Transferase(Phosphotransferase); domain 1
同源超家族 H-superfamily homologous superfamily	10 — Transferase(Phosphotransferase) domain 1

结构域编号 domain_id	2iw8D01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	472 — Cyclin A; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Cyclin-like

结构域编号 domain_id	2iw8D02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	472 — Cyclin A; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Cyclin-like

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7. 引用文献 (1)

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晶胞边长 a length_a	73.894 Å
晶胞边长 b length_b	135.324 Å
晶胞边长 c length_c	148.323 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	8

空间群 space_group	P 21 21 21
空间群编号 int_tables_number	19
晶系 crystal_system	—

分辨率 resolution	2.300 Å
最低分辨率 resolution_low	100.000 Å
R 因子 r_factor	0.2140
R_work r_work	0.2120
R_free r_free	0.2550

fit	/app/data/saxs_computation/iw/2iw8/2iw8.fit
pddf	/app/data/pr_computation/iw/2iw8/2iw8.pr.out
profile	/app/data/saxs_computation/iw/2iw8/2iw8.dat

STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-CYCLIN A F82H-L83V-H84D MUTANT WITH AN O6-CYCLOHEXYLMETHYLGUANINE INHIBITOR

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

1. 结构基本信息 1. Structure Basics

2. SAXS 参数 (CRYSOL 理论计算) 2. SAXS Parameters (CRYSOL)

3. P(r) 距离分布 (GNOM 反演) 3. P(r) Analysis (GNOM)

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. 实体与聚合体信息 (5)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 polymer

聚合体 Polymer

来源 Source

Entity 3 non-polymer

Entity 4 non-polymer

Entity 5 water

6. 折叠分类 (SCOP + CATH) 16 domains

SCOP 2.08 (8 domains)

CATH v4.4 (8 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)