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8rak

;Crystal structure of human Dihydroorotate Dehydrogenase in complex with the inhibitor 2-Hydroxy-N-(2-isopropyl-5-methyl-4-(pyridin-4-yloxy)phenyl)pyrazolo[1,5-a]pyridine-3-carboxamide ;

Method: X-RAY DIFFRACTION Dmax: 61.5 Å Quality: EXCELLENT

SAXS 散射曲线 SAXS Profile

SAXS profile for 8rak

P(r) 距离分布 P(r) Distribution

P(r) distribution for 8rak
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1. 结构基本信息 1. Structure Basics

条目编号 entry_id8rak
沉积日期 deposition_date2023-12-01
最后修订 last_revision2024-06-19
结构标题 title;Crystal structure of human Dihydroorotate Dehydrogenase in complex with the inhibitor 2-Hydroxy-N-(2-isopropyl-5-methyl-4-(pyridin-4-yloxy)phenyl)pyrazolo[1,5-a]pyridine-3-carboxamide ;
关键词 keywordsDrug discovery, DHODH, inhibitor, leukemia, protein binding, FLAVOPROTEIN; FLAVOPROTEIN
实验方法 methodX-RAY DIFFRACTION
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2. SAXS 参数 (CRYSOL 理论计算) 2. SAXS Parameters (CRYSOL)

回转半径 Rg (Guinier) rg_guinier20.67 Å
回转半径 Rg (电子) rg_electron19.31 Å
零角强度 I(0) i029808900.00
分子量 molecular_weight41161.0 kDa
排除体积 excluded_volume51325 ų
包络体积 envelope_volume58670 ų
水化壳体积 shell_volume24214 ų
包络直径 envelope_diameter62.0 Å
壳层 Rg shell_rg26.85 Å
包络 Rg envelope_rg19.62 Å
形状 Rg shape_rg19.28 Å
总 Rg total_rg20.34 Å
总原子数 total_atoms2957
残基数 n_residues366
球谐函数阶数 n_harmonics20
q 范围 q_range— – 0.5000 Å−1
数据点数 n_points101
壳层类型 shell_typedirectional
溶剂电子密度 solvent_density0.3340 e/ų
壳层衬度 contrast_shell0.0300 e/ų
CRYSOL 版本 crysol_version4.1.3
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3. P(r) 距离分布 (GNOM 反演) 3. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax61.5 Å
Rg (实空间) rg_real20.49 Å
Rg 误差 (实空间) rg_real_error0.23 Å
I(0) (实空间) i0_real2.9810e+07
I(0) 误差 (实空间) i0_real_error3.5820e+05
Rg (倒空间) rg_reciprocal20.53 Å
I(0) (倒空间) i0_reciprocal29810000.0000
解质量估计 total_estimate0.9039
解质量评级 solution_quality EXCELLENT a EXCELLENT solution
P(r) 峰数 n_peaks2
主峰位置 r_peak_primary26.8 Å
偏度 Skewness skewness0.050
峰度 Kurtosis kurtosis-0.498
角度范围 angular_range— – 0.3850 Å−1
当前正则化参数 α current_alpha0.0000
最高正则化参数 α highest_alpha8778000.0000
实空间数据点数 n_real_points70
GNOM 版本 gnom_version4.1.3
质量判据 quality_criteria AN1: 0.000; Oscil: 0.927; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.968; Smooth: 0.998
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4. 晶体学与实验 4. Crystallography & Experiment

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5. 实体与聚合体信息 (7)

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7. 引用文献 (1)

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8. 文件与曲线 (10)