1okw
Cyclin A binding groove inhibitor Ac-Arg-Arg-Leu-Asn-(m-Cl-Phe)-NH2
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 | 1okw |
| 沉积日期 deposition_date | 2003-07-31 |
| 结构标题 title | Cyclin A binding groove inhibitor Ac-Arg-Arg-Leu-Asn-(m-Cl-Phe)-NH2 |
| 关键词 keywords | CELL CYCLE, COMPLEX(KINASE-CYCLIN), CYCLIN A, LIGAND EXCHANGE, PEPTIDOMIMETICS, TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX; TRANSFERASE/TRANSFERASE INHIBITOR |
| 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 | 35.04 Å |
| 回转半径 Rg (电子) rg_electron | 34.24 Å |
| 零角强度 I(0) i0 | 226205000.00 |
| 分子量 molecular_weight | 128000.0 kDa |
| 排除体积 excluded_volume | 163120 ų |
| 包络体积 envelope_volume | 204210 ų |
| 水化壳体积 shell_volume | 48814 ų |
| 包络直径 envelope_diameter | 120.6 Å |
| 壳层 Rg shell_rg | 41.71 Å |
| 包络 Rg envelope_rg | 33.90 Å |
| 形状 Rg shape_rg | 34.28 Å |
| 总 Rg total_rg | 34.68 Å |
| 总原子数 total_atoms | 9030 |
| 残基数 n_residues | 1116 |
| 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 | 113.9 Å |
| Rg (实空间) rg_real | 34.96 Å |
| Rg 误差 (实空间) rg_real_error | 0.91 Å |
| I(0) (实空间) i0_real | 2.2620e+08 |
| I(0) 误差 (实空间) i0_real_error | 3.6370e+06 |
| Rg (倒空间) rg_reciprocal | 35.01 Å |
| I(0) (倒空间) i0_reciprocal | 226200000.0000 |
| 解质量估计 total_estimate | 0.8879 |
| 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 | 45.5 Å |
| 偏度 Skewness skewness | 0.258 |
| 峰度 Kurtosis kurtosis | -0.342 |
| 角度范围 angular_range | — – 0.2250 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 109400000.0000 |
| 实空间数据点数 n_real_points | 46 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.894; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.857 |
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) 14 domains
SCOP 2.08 (6 domains)
| 结构域编号 domain_id | d1okwa_ |
| 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 | d1okwb1 |
| 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 | d1okwb2 |
| 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 | d1okwc_ |
| 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 | d1okwd1 |
| 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 | d1okwd2 |
| 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 | 1okwA01 |
| 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 | 1okwA02 |
| 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 | 1okwB01 |
| 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 | 1okwB02 |
| 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 | 1okwC01 |
| 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 | 1okwC02 |
| 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 | 1okwD01 |
| 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 | 1okwD02 |
| 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 |