9ocm
;Crystal structure of dihydroorotate dehydrogenase from Leishmania brasiliensis in complex with (E)-5-(3-(4-nitrophenyl)allylidene)pyrimidine-2,4,6(1H,3H,5H)-trione ;
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 | 9ocm |
| 沉积日期 deposition_date | 2025-04-24 |
| 最后修订 last_revision | 2026-05-06 |
| 结构标题 title | ;Crystal structure of dihydroorotate dehydrogenase from Leishmania brasiliensis in complex with (E)-5-(3-(4-nitrophenyl)allylidene)pyrimidine-2,4,6(1H,3H,5H)-trione ; |
| 关键词 keywords | covalent inhibitor, DHODH, oxireductase, OXIDOREDUCTASE; OXIDOREDUCTASE |
| 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 | 25.49 Å |
| 回转半径 Rg (电子) rg_electron | 24.80 Å |
| 零角强度 I(0) i0 | 137658000.00 |
| 分子量 molecular_weight | 63041.0 kDa |
| 排除体积 excluded_volume | 61581 ų |
| 包络体积 envelope_volume | 94349 ų |
| 水化壳体积 shell_volume | 31353 ų |
| 包络直径 envelope_diameter | 88.0 Å |
| 壳层 Rg shell_rg | 32.65 Å |
| 包络 Rg envelope_rg | 25.00 Å |
| 形状 Rg shape_rg | 24.73 Å |
| 总 Rg total_rg | 25.51 Å |
| 总原子数 total_atoms | 4828 |
| 残基数 n_residues | 627 |
| 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 | 84.7 Å |
| Rg (实空间) rg_real | 25.47 Å |
| Rg 误差 (实空间) rg_real_error | 0.52 Å |
| I(0) (实空间) i0_real | 1.3770e+08 |
| I(0) 误差 (实空间) i0_real_error | 1.9330e+06 |
| Rg (倒空间) rg_reciprocal | 25.48 Å |
| I(0) (倒空间) i0_reciprocal | 137700000.0000 |
| 解质量估计 total_estimate | 0.8816 |
| 解质量评级 solution_quality | GOOD a GOOD solution |
| P(r) 峰数 n_peaks | 2 |
| 主峰位置 r_peak_primary | 28.7 Å |
| 偏度 Skewness skewness | 0.365 |
| 峰度 Kurtosis kurtosis | -0.338 |
| 角度范围 angular_range | — – 0.3100 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 38140000.0000 |
| 实空间数据点数 n_real_points | 63 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.837; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; Smooth: 0.951 |