1h1p
Structure of human Thr160-phospho CDK2/cyclin A complexed with the inhibitor NU2058
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
| 条目编号 entry_id | 1h1p |
| 沉积日期 deposition_date | 2002-07-21 |
| 结构标题 title | Structure of human Thr160-phospho CDK2/cyclin A complexed with the inhibitor NU2058 |
| 关键词 keywords | KINASE, TRANSFERASE, SERINE/THREONINE-PROTEIN KINASE, ATP-BINDING, CELL CYCLE, CELL DIVISION, MITOSIS, PHOSPHORYLATION; TRANSFERASE |
| 实验方法 method | X-RAY DIFFRACTION |
2. SAXS 参数 (CRYSOL 理论计算) 2. SAXS Parameters (CRYSOL)
| 回转半径 Rg (Guinier) rg_guinier | 35.56 Å |
| 回转半径 Rg (电子) rg_electron | 34.89 Å |
| 零角强度 I(0) i0 | 222856000.00 |
| 分子量 molecular_weight | 127260.0 kDa |
| 排除体积 excluded_volume | 162080 ų |
| 包络体积 envelope_volume | 199940 ų |
| 水化壳体积 shell_volume | 47347 ų |
| 包络直径 envelope_diameter | 122.7 Å |
| 壳层 Rg shell_rg | 41.90 Å |
| 包络 Rg envelope_rg | 34.46 Å |
| 形状 Rg shape_rg | 34.93 Å |
| 总 Rg total_rg | 35.26 Å |
| 总原子数 total_atoms | 8978 |
| 残基数 n_residues | 1108 |
| 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/ų |
| 壳层衬度 contrast_shell | 0.0300 e/ų |
| CRYSOL 版本 crysol_version | 4.1.3 |
3. P(r) 距离分布 (GNOM 反演) 3. P(r) Analysis (GNOM)
| 最大尺寸 Dmax dmax | 116.4 Å |
| Rg (实空间) rg_real | 35.51 Å |
| Rg 误差 (实空间) rg_real_error | 1.06 Å |
| I(0) (实空间) i0_real | 2.2290e+08 |
| I(0) 误差 (实空间) i0_real_error | 3.7590e+06 |
| Rg (倒空间) rg_reciprocal | 35.54 Å |
| I(0) (倒空间) i0_reciprocal | 222900000.0000 |
| 解质量估计 total_estimate | 0.6803 |
| 解质量评级 solution_quality | REASONABLE a REASONABLE solution |
| P(r) 峰数 n_peaks | 2 |
| 主峰位置 r_peak_primary | 47.6 Å |
| 偏度 Skewness skewness | 0.273 |
| 峰度 Kurtosis kurtosis | -0.376 |
| 角度范围 angular_range | — – 0.2200 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 102500000.0000 |
| 实空间数据点数 n_real_points | 45 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.897; Stabil: 1.000; Sysdev: 0.101; Positv: 1.000; Valcen: 0.994; Smooth: 0.851 |
4. 晶体学与实验 4. Crystallography & Experiment
5. 实体与聚合体信息 (4)
6. 折叠分类 (SCOP + CATH) 16 domains
SCOP 2.08 (8 domains)
| 结构域编号 domain_id | d1h1pa1 |
| 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 | d1h1pa2 |
| 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 | d1h1pb1 |
| 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 | d1h1pb2 |
| 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 | d1h1pc1 |
| 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 | d1h1pc2 |
| 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 | d1h1pd1 |
| 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 | d1h1pd2 |
| 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 | 1h1pA01 |
| 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 | 1h1pA02 |
| 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 | 1h1pB01 |
| 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 | 1h1pB02 |
| 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 | 1h1pC01 |
| 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 | 1h1pC02 |
| 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 | 1h1pD01 |
| 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 | 1h1pD02 |
| 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 |