1uub
Solution structure of a truncated bovine pancreatic trypsin inhibitor mutant, 3-58 BPTI (K15R, R17A, R42S)
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 | 1uub |
| 沉积日期 deposition_date | 2003-12-17 |
| 结构标题 title | Solution structure of a truncated bovine pancreatic trypsin inhibitor mutant, 3-58 BPTI (K15R, R17A, R42S) |
| 关键词 keywords | INHIBITOR, SERINE PROTEASE INHIBITOR, PHARMACEUTICAL, 3D-STRUCT; INHIBITOR |
| 实验方法 method | SOLUTION NMR |
2. SAXS 参数 (CRYSOL 理论计算) 2. SAXS Parameters (CRYSOL)
| 回转半径 Rg (Guinier) rg_guinier | 10.40 Å |
| 回转半径 Rg (电子) rg_electron | 10.41 Å |
| 零角强度 I(0) i0 | 213309000.00 |
| 分子量 molecular_weight | 116680.0 kDa |
| 排除体积 excluded_volume | 143100 ų |
| 包络体积 envelope_volume | 11895 ų |
| 水化壳体积 shell_volume | 8913 ų |
| 包络直径 envelope_diameter | 38.1 Å |
| 壳层 Rg shell_rg | 17.10 Å |
| 包络 Rg envelope_rg | 11.96 Å |
| 形状 Rg shape_rg | 10.32 Å |
| 总 Rg total_rg | 10.84 Å |
| 总原子数 total_atoms | 15751 |
| 残基数 n_residues | 1064 |
| 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 | 34.9 Å |
| Rg (实空间) rg_real | 10.38 Å |
| Rg 误差 (实空间) rg_real_error | 0.25 Å |
| I(0) (实空间) i0_real | 2.1330e+08 |
| I(0) 误差 (实空间) i0_real_error | 2.1400e+06 |
| Rg (倒空间) rg_reciprocal | 10.38 Å |
| I(0) (倒空间) i0_reciprocal | 213300000.0000 |
| 解质量估计 total_estimate | 0.8878 |
| 解质量评级 solution_quality | GOOD a GOOD solution |
| P(r) 峰数 n_peaks | 1 |
| 主峰位置 r_peak_primary | 34.0 Å |
| 偏度 Skewness skewness | 0.250 |
| 峰度 Kurtosis kurtosis | -0.446 |
| 角度范围 angular_range | — – 0.5000 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 59770.0000 |
| 实空间数据点数 n_real_points | 80 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.874; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.969; Smooth: 0.947 |
4. 晶体学与实验 4. Crystallography & Experiment
5. 实体与聚合体信息 (1)
6. 折叠分类 (SCOP + CATH) 2 domains
SCOP 2.08 (1 domains)
| 结构域编号 domain_id | d1uuba_ |
| 类 Class class | g — Small proteins |
| 折叠类型 Fold fold | g.8 — BPTI-like |
| 超家族 Superfamily superfamily | g.8.1 — BPTI-like |
| 家族 Family family | g.8.1.1 — Small Kunitz-type inhibitors & BPTI-like toxins |
CATH v4.4 (1 domains)
| 结构域编号 domain_id | 1uubA00 |
| 类 Class class | 4 — Few Secondary Structures |
| 架构 Architecture architecture | 10 — Irregular |
| 拓扑 Topology topology | 410 — Factor Xa Inhibitor |
| 同源超家族 H-superfamily homologous superfamily | 10 — Pancreatic trypsin inhibitor Kunitz domain |