1gj4
SELECTIVITY AT S1, H2O DISPLACEMENT, UPA, TPA, SER190/ALA190 PROTEASE, STRUCTURE-BASED DRUG DESIGN
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 | 1gj4 |
| 沉积日期 deposition_date | 2001-04-27 |
| 结构标题 title | SELECTIVITY AT S1, H2O DISPLACEMENT, UPA, TPA, SER190/ALA190 PROTEASE, STRUCTURE-BASED DRUG DESIGN |
| 关键词 keywords | ;three-centered, very short hydrogen bond, oxyanion hole water, shift of pKa of His57, structure-based drug design, specificity, urokinase, trypsin, thrombin, Zn+2-mediated inhibition, BLOOD CLOTTING, hydrolase, HYDROLASE-HYDROLASE INHIBITOR COMPLEX ;; HYDROLASE/HYDROLASE 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 | 19.23 Å |
| 回转半径 Rg (电子) rg_electron | 18.00 Å |
| 零角强度 I(0) i0 | 19927900.00 |
| 分子量 molecular_weight | 34024.0 kDa |
| 排除体积 excluded_volume | 42593 ų |
| 包络体积 envelope_volume | 47568 ų |
| 水化壳体积 shell_volume | 21205 ų |
| 包络直径 envelope_diameter | 60.9 Å |
| 壳层 Rg shell_rg | 25.10 Å |
| 包络 Rg envelope_rg | 18.37 Å |
| 形状 Rg shape_rg | 17.99 Å |
| 总 Rg total_rg | 19.00 Å |
| 总原子数 total_atoms | 4729 |
| 残基数 n_residues | 289 |
| 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 | 68.5 Å |
| Rg (实空间) rg_real | 19.07 Å |
| Rg 误差 (实空间) rg_real_error | 0.39 Å |
| I(0) (实空间) i0_real | 1.9930e+07 |
| I(0) 误差 (实空间) i0_real_error | 2.4860e+05 |
| Rg (倒空间) rg_reciprocal | 19.09 Å |
| I(0) (倒空间) i0_reciprocal | 19930000.0000 |
| 解质量估计 total_estimate | 0.7614 |
| 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 | 24.8 Å |
| 偏度 Skewness skewness | 0.097 |
| 峰度 Kurtosis kurtosis | -0.447 |
| 角度范围 angular_range | — – 0.4150 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 8212000.0000 |
| 实空间数据点数 n_real_points | 73 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.632; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.000 |
4. 晶体学与实验 4. Crystallography & Experiment
5. 实体与聚合体信息 (6)
6. 折叠分类 (SCOP + CATH) 3 domains
SCOP 2.08 (1 domains)
| 结构域编号 domain_id | d1gj4.1 |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.47 — Trypsin-like serine proteases |
| 超家族 Superfamily superfamily | b.47.1 — Trypsin-like serine proteases |
| 家族 Family family | b.47.1.2 — Eukaryotic proteases |
CATH v4.4 (2 domains)
| 结构域编号 domain_id | 1gj4H01 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 40 — Beta Barrel |
| 拓扑 Topology topology | 10 — Thrombin, subunit H |
| 同源超家族 H-superfamily homologous superfamily | 10 — Trypsin-like serine proteases |
| 结构域编号 domain_id | 1gj4H02 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 40 — Beta Barrel |
| 拓扑 Topology topology | 10 — Thrombin, subunit H |
| 同源超家族 H-superfamily homologous superfamily | 10 — Trypsin-like serine proteases |