8dz2
Crystal Structure of SARS-CoV-2 Main protease in complex with Nirmatrelvir
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 | 8dz2 |
| 沉积日期 deposition_date | 2022-08-06 |
| 结构标题 title | Crystal Structure of SARS-CoV-2 Main protease in complex with Nirmatrelvir |
| 关键词 keywords | Mpro, 3cl, covid, sars-cov-2 ensitrelvir, nirmatrelvir, VIRAL PROTEIN, HYDROLASE-INHIBITOR complex; VIRAL PROTEIN, HYDROLASE/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 | 26.20 Å |
| 回转半径 Rg (电子) rg_electron | 25.20 Å |
| 零角强度 I(0) i0 | 77223700.00 |
| 分子量 molecular_weight | 68185.0 kDa |
| 排除体积 excluded_volume | 84980 ų |
| 包络体积 envelope_volume | 98653 ų |
| 水化壳体积 shell_volume | 32218 ų |
| 包络直径 envelope_diameter | 85.4 Å |
| 壳层 Rg shell_rg | 32.99 Å |
| 包络 Rg envelope_rg | 25.39 Å |
| 形状 Rg shape_rg | 25.19 Å |
| 总 Rg total_rg | 26.03 Å |
| 总原子数 total_atoms | 9456 |
| 残基数 n_residues | 607 |
| 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 | 81.9 Å |
| Rg (实空间) rg_real | 26.08 Å |
| Rg 误差 (实空间) rg_real_error | 0.40 Å |
| I(0) (实空间) i0_real | 7.7220e+07 |
| I(0) 误差 (实空间) i0_real_error | 9.4450e+05 |
| Rg (倒空间) rg_reciprocal | 26.12 Å |
| I(0) (倒空间) i0_reciprocal | 77230000.0000 |
| 解质量估计 total_estimate | 0.9073 |
| 解质量评级 solution_quality | EXCELLENT a EXCELLENT solution |
| P(r) 峰数 n_peaks | 2 |
| 主峰位置 r_peak_primary | 33.6 Å |
| 偏度 Skewness skewness | 0.161 |
| 峰度 Kurtosis kurtosis | -0.542 |
| 角度范围 angular_range | — – 0.3050 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 37190000.0000 |
| 实空间数据点数 n_real_points | 62 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.935; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.985 |
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
CATH v4.4 (4 domains)
| 结构域编号 domain_id | 8dz2A01 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 40 — Beta Barrel |
| 拓扑 Topology topology | 10 — Thrombin, subunit H |
| 同源超家族 H-superfamily homologous superfamily | 10 — Trypsin-like serine proteases |
| 结构域编号 domain_id | 8dz2A02 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 1840 — main proteinase (3clpro) structure, domain 3 |
| 同源超家族 H-superfamily homologous superfamily | 10 — main proteinase (3clpro) structure, domain 3 |
| 结构域编号 domain_id | 8dz2B01 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 40 — Beta Barrel |
| 拓扑 Topology topology | 10 — Thrombin, subunit H |
| 同源超家族 H-superfamily homologous superfamily | 10 — Trypsin-like serine proteases |
| 结构域编号 domain_id | 8dz2B02 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 1840 — main proteinase (3clpro) structure, domain 3 |
| 同源超家族 H-superfamily homologous superfamily | 10 — main proteinase (3clpro) structure, domain 3 |