2c3l
Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification
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 | 2c3l |
| 沉积日期 deposition_date | 2005-10-10 |
| 结构标题 title | Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification |
| 关键词 keywords | ;DRUG DESIGN, MOLECULAR MODELING, MOLECULAR RECOGNITION, ONCOLOGY, ATP-BINDING, CELL CYCLE, DNA DAMAGE, DNA REPAIR, KINASE, NUCLEAR PROTEIN, NUCLEOTIDE-BINDING, PHOSPHORYLATION, POLYMORPHISM, SERINE/THREONINE-PROTEIN KINASE, TRANSFERASE, UBL CONJUGATION ;; 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 | 20.70 Å |
| 回转半径 Rg (电子) rg_electron | 19.67 Å |
| 零角强度 I(0) i0 | 16095500.00 |
| 分子量 molecular_weight | 30718.0 kDa |
| 排除体积 excluded_volume | 38679 ų |
| 包络体积 envelope_volume | 45888 ų |
| 水化壳体积 shell_volume | 19759 ų |
| 包络直径 envelope_diameter | 72.9 Å |
| 壳层 Rg shell_rg | 25.93 Å |
| 包络 Rg envelope_rg | 20.20 Å |
| 形状 Rg shape_rg | 19.67 Å |
| 总 Rg total_rg | 20.58 Å |
| 总原子数 total_atoms | 2165 |
| 残基数 n_residues | 265 |
| 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 | 70.1 Å |
| Rg (实空间) rg_real | 20.67 Å |
| Rg 误差 (实空间) rg_real_error | 0.57 Å |
| I(0) (实空间) i0_real | 1.6100e+07 |
| I(0) 误差 (实空间) i0_real_error | 2.1860e+05 |
| Rg (倒空间) rg_reciprocal | 20.68 Å |
| I(0) (倒空间) i0_reciprocal | 16100000.0000 |
| 解质量估计 total_estimate | 0.7930 |
| 解质量评级 solution_quality | GOOD a GOOD solution |
| P(r) 峰数 n_peaks | 3 |
| 主峰位置 r_peak_primary | 25.4 Å |
| 偏度 Skewness skewness | 0.347 |
| 峰度 Kurtosis kurtosis | -0.189 |
| 角度范围 angular_range | — – 0.3850 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 3592000.0000 |
| 实空间数据点数 n_real_points | 70 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.774; Stabil: 0.997; Sysdev: 1.000; Positv: 1.000; Valcen: 0.992; Smooth: 0.000 |
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) 3 domains
SCOP 2.08 (1 domains)
| 结构域编号 domain_id | d2c3la_ |
| 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 |
CATH v4.4 (2 domains)
| 结构域编号 domain_id | 2c3lA01 |
| 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 | 2c3lA02 |
| 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 |