8vq6
hCA-II-4-(2-Aminoethyl)benzenesulfonamide-complex. Two molecules of inhibitor bound to active site and secondary binding pocket
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 | 8vq6 |
| 沉积日期 deposition_date | 2024-01-17 |
| 最后修订 last_revision | 2025-07-16 |
| 结构标题 title | hCA-II-4-(2-Aminoethyl)benzenesulfonamide-complex. Two molecules of inhibitor bound to active site and secondary binding pocket |
| 关键词 keywords | ;Carbonic Anhydrase II, human Carbonic anhydrase II, carbon anhydrase, Two pockets bound, binding pocket, binding pockets, active site, small molecule, bivalent, complex, protein ligand complex, protein inhibition, inhibitor, binder, nano molar binder, nano molar inhibitor, PROTEIN BINDING, 4-(2-Aminoethyl)benzenesulfonamide, secondary binding site, ZYX, LYASE-INHIBITOR complex ;; LYASE/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 | 18.60 Å |
| 回转半径 Rg (电子) rg_electron | 17.34 Å |
| 零角强度 I(0) i0 | 15091900.00 |
| 分子量 molecular_weight | 29556.0 kDa |
| 排除体积 excluded_volume | 37094 ų |
| 包络体积 envelope_volume | 41226 ų |
| 水化壳体积 shell_volume | 19266 ų |
| 包络直径 envelope_diameter | 59.7 Å |
| 壳层 Rg shell_rg | 24.14 Å |
| 包络 Rg envelope_rg | 17.74 Å |
| 形状 Rg shape_rg | 17.32 Å |
| 总 Rg total_rg | 18.43 Å |
| 总原子数 total_atoms | 2089 |
| 残基数 n_residues | 257 |
| 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 | 59.3 Å |
| Rg (实空间) rg_real | 18.46 Å |
| Rg 误差 (实空间) rg_real_error | 0.35 Å |
| I(0) (实空间) i0_real | 1.5090e+07 |
| I(0) 误差 (实空间) i0_real_error | 1.8660e+05 |
| Rg (倒空间) rg_reciprocal | 18.48 Å |
| I(0) (倒空间) i0_reciprocal | 15090000.0000 |
| 解质量估计 total_estimate | 0.6387 |
| 解质量评级 solution_quality | REASONABLE a REASONABLE solution |
| P(r) 峰数 n_peaks | 3 |
| 主峰位置 r_peak_primary | 23.6 Å |
| 偏度 Skewness skewness | 0.074 |
| 峰度 Kurtosis kurtosis | -0.447 |
| 角度范围 angular_range | — – 0.4300 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 2527000.0000 |
| 实空间数据点数 n_real_points | 74 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.846; Stabil: 1.000; Sysdev: 0.259; Positv: 1.000; Valcen: 0.986; Smooth: 0.000 |