2fvc
;Crystal structure of NS5B BK strain (delta 24) in complex with a 3-(1,1-Dioxo-2H-(1,2,4)-benzothiadiazin-3-yl)-4-hydroxy-2(1H)-quinolinone ;
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 | 2fvc |
| 沉积日期 deposition_date | 2006-01-30 |
| 结构标题 title | ;Crystal structure of NS5B BK strain (delta 24) in complex with a 3-(1,1-Dioxo-2H-(1,2,4)-benzothiadiazin-3-yl)-4-hydroxy-2(1H)-quinolinone ; |
| 关键词 keywords | HCV polymerase, thiadiazin inhibitor, Transferase; TRANSFERASE |
| 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 | 37.93 Å |
| 回转半径 Rg (电子) rg_electron | 38.37 Å |
| 零角强度 I(0) i0 | 241558000.00 |
| 分子量 molecular_weight | 125560.0 kDa |
| 排除体积 excluded_volume | 157030 ų |
| 包络体积 envelope_volume | 198350 ų |
| 水化壳体积 shell_volume | 45081 ų |
| 包络直径 envelope_diameter | 140.3 Å |
| 壳层 Rg shell_rg | 41.93 Å |
| 包络 Rg envelope_rg | 38.44 Å |
| 形状 Rg shape_rg | 38.40 Å |
| 总 Rg total_rg | 38.50 Å |
| 总原子数 total_atoms | 8806 |
| 残基数 n_residues | 1126 |
| 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 | 130.0 Å |
| Rg (实空间) rg_real | 38.35 Å |
| Rg 误差 (实空间) rg_real_error | 1.15 Å |
| I(0) (实空间) i0_real | 2.4160e+08 |
| I(0) 误差 (实空间) i0_real_error | 3.9770e+06 |
| Rg (倒空间) rg_reciprocal | 38.09 Å |
| I(0) (倒空间) i0_reciprocal | 241500000.0000 |
| 解质量估计 total_estimate | 0.5833 |
| 解质量评级 solution_quality | REASONABLE a REASONABLE solution |
| P(r) 峰数 n_peaks | 1 |
| 主峰位置 r_peak_primary | 37.1 Å |
| 偏度 Skewness skewness | 0.592 |
| 峰度 Kurtosis kurtosis | -0.236 |
| 角度范围 angular_range | — – 0.2100 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 44700000.0000 |
| 实空间数据点数 n_real_points | 43 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.691; Stabil: 1.000; Sysdev: 0.020; Positv: 1.000; Valcen: 0.892; Smooth: 0.556 |
4. 晶体学与实验 4. Crystallography & Experiment
5. 实体与聚合体信息 (3)
6. 折叠分类 (SCOP + CATH) 4 domains
SCOP 2.08 (2 domains)
| 结构域编号 domain_id | d2fvca_ |
| 类 Class class | e — Multi-domain proteins (alpha and beta) |
| 折叠类型 Fold fold | e.8 — DNA/RNA polymerases |
| 超家族 Superfamily superfamily | e.8.1 — DNA/RNA polymerases |
| 家族 Family family | e.8.1.4 — RNA-dependent RNA-polymerase |
| 结构域编号 domain_id | d2fvcb_ |
| 类 Class class | e — Multi-domain proteins (alpha and beta) |
| 折叠类型 Fold fold | e.8 — DNA/RNA polymerases |
| 超家族 Superfamily superfamily | e.8.1 — DNA/RNA polymerases |
| 家族 Family family | e.8.1.4 — RNA-dependent RNA-polymerase |
CATH v4.4 (2 domains)
| 结构域编号 domain_id | 2fvcA03 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 30 — 2-Layer Sandwich |
| 拓扑 Topology topology | 70 — Alpha-Beta Plaits |
| 同源超家族 H-superfamily homologous superfamily | 270 — Reverse transcriptase/Diguanylate cyclase domain |
| 结构域编号 domain_id | 2fvcB03 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 30 — 2-Layer Sandwich |
| 拓扑 Topology topology | 70 — Alpha-Beta Plaits |
| 同源超家族 H-superfamily homologous superfamily | 270 — Reverse transcriptase/Diguanylate cyclase domain |