2aid
STRUCTURE OF A NON-PEPTIDE INHIBITOR COMPLEXED WITH HIV-1 PROTEASE: DEVELOPING A CYCLE OF 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 | 2aid |
| 沉积日期 deposition_date | 1997-04-17 |
| 结构标题 title | STRUCTURE OF A NON-PEPTIDE INHIBITOR COMPLEXED WITH HIV-1 PROTEASE: DEVELOPING A CYCLE OF STRUCTURE-BASED DRUG DESIGN |
| 关键词 keywords | ASPARTYL PROTEASE, HIV, NON-PEPTIDE INHIBITOR, DRUG DESIGN; ASPARTYL PROTEASE |
| 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 | 18.13 Å |
| 回转半径 Rg (电子) rg_electron | 17.20 Å |
| 零角强度 I(0) i0 | 8231360.00 |
| 分子量 molecular_weight | 22561.0 kDa |
| 排除体积 excluded_volume | 28907 ų |
| 包络体积 envelope_volume | 32272 ų |
| 水化壳体积 shell_volume | 16050 ų |
| 包络直径 envelope_diameter | 60.9 Å |
| 壳层 Rg shell_rg | 22.89 Å |
| 包络 Rg envelope_rg | 17.49 Å |
| 形状 Rg shape_rg | 17.23 Å |
| 总 Rg total_rg | 18.08 Å |
| 总原子数 total_atoms | 1576 |
| 残基数 n_residues | 198 |
| 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 | 60.8 Å |
| Rg (实空间) rg_real | 18.09 Å |
| Rg 误差 (实空间) rg_real_error | 0.35 Å |
| I(0) (实空间) i0_real | 8.2310e+06 |
| I(0) 误差 (实空间) i0_real_error | 9.7690e+04 |
| Rg (倒空间) rg_reciprocal | 18.09 Å |
| I(0) (倒空间) i0_reciprocal | 8231000.0000 |
| 解质量估计 total_estimate | 0.8706 |
| 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 | 59.9 Å |
| 偏度 Skewness skewness | 0.328 |
| 峰度 Kurtosis kurtosis | -0.271 |
| 角度范围 angular_range | — – 0.4400 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 3182000.0000 |
| 实空间数据点数 n_real_points | 75 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.783; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.967 |
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) 4 domains
SCOP 2.08 (2 domains)
| 结构域编号 domain_id | d2aida_ |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.50 — Acid proteases |
| 超家族 Superfamily superfamily | b.50.1 — Acid proteases |
| 家族 Family family | b.50.1.1 — Retroviral protease (retropepsin) |
| 结构域编号 domain_id | d2aidb_ |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.50 — Acid proteases |
| 超家族 Superfamily superfamily | b.50.1 — Acid proteases |
| 家族 Family family | b.50.1.1 — Retroviral protease (retropepsin) |
CATH v4.4 (2 domains)
| 结构域编号 domain_id | 2aidA00 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 40 — Beta Barrel |
| 拓扑 Topology topology | 70 — Cathepsin D, subunit A; domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Acid Proteases |
| 结构域编号 domain_id | 2aidB00 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 40 — Beta Barrel |
| 拓扑 Topology topology | 70 — Cathepsin D, subunit A; domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Acid Proteases |