2i7u
Structural and Dynamical Analysis of a Four-Alpha-Helix Bundle with Designed Anesthetic Binding Pockets
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 | 2i7u |
| 沉积日期 deposition_date | 2006-08-31 |
| 结构标题 title | Structural and Dynamical Analysis of a Four-Alpha-Helix Bundle with Designed Anesthetic Binding Pockets |
| 关键词 keywords | ALPHA HELIX, HOMO DIMER, FOUR-ALPHA-HELIX BUNDLE, ANESTHETIC BINDING, DE NOVO PROTEIN-LIGAND BINDING PROTEIN COMPLEX; DE NOVO PROTEIN/LIGAND BINDING PROTEIN |
| 实验方法 method | SOLUTION NMR |
2. SAXS 参数 (CRYSOL 理论计算) 2. SAXS Parameters (CRYSOL)
| 回转半径 Rg (Guinier) rg_guinier | 16.40 Å |
| 回转半径 Rg (电子) rg_electron | 16.35 Å |
| 零角强度 I(0) i0 | 246637000.00 |
| 分子量 molecular_weight | 136920.0 kDa |
| 排除体积 excluded_volume | 174230 ų |
| 包络体积 envelope_volume | 37334 ų |
| 水化壳体积 shell_volume | 17231 ų |
| 包络直径 envelope_diameter | 66.0 Å |
| 壳层 Rg shell_rg | 24.65 Å |
| 包络 Rg envelope_rg | 19.23 Å |
| 形状 Rg shape_rg | 16.24 Å |
| 总 Rg total_rg | 17.07 Å |
| 总原子数 total_atoms | 19720 |
| 残基数 n_residues | 1240 |
| 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 | 61.4 Å |
| Rg (实空间) rg_real | 17.43 Å |
| Rg 误差 (实空间) rg_real_error | 0.18 Å |
| I(0) (实空间) i0_real | 2.4900e+08 |
| I(0) 误差 (实空间) i0_real_error | 2.3690e+06 |
| Rg (倒空间) rg_reciprocal | 16.49 Å |
| I(0) (倒空间) i0_reciprocal | 246600000.0000 |
| 解质量估计 total_estimate | 0.5774 |
| 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 | 17.3 Å |
| 偏度 Skewness skewness | 0.647 |
| 峰度 Kurtosis kurtosis | 0.095 |
| 角度范围 angular_range | — – 0.4850 Å−1 |
| 当前正则化参数 α current_alpha | 5.7090 |
| 最高正则化参数 α highest_alpha | 861300.0000 |
| 实空间数据点数 n_real_points | 79 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.512; Stabil: 0.863; Sysdev: 0.000; Positv: 1.000; Valcen: 0.803; Smooth: 0.642 |
4. 晶体学与实验 4. Crystallography & Experiment
5. 实体与聚合体信息 (1)
6. 折叠分类 (SCOP + CATH) 2 domains
CATH v4.4 (2 domains)
| 结构域编号 domain_id | 2i7uA00 |
| 类 Class class | 6 — Special |
| 架构 Architecture architecture | 10 — Helix non-globular |
| 拓扑 Topology topology | 250 — Single alpha-helices involved in coiled-coils or other helix-helix interfaces |
| 同源超家族 H-superfamily homologous superfamily | 1010 — |
| 结构域编号 domain_id | 2i7uB00 |
| 类 Class class | 6 — Special |
| 架构 Architecture architecture | 10 — Helix non-globular |
| 拓扑 Topology topology | 250 — Single alpha-helices involved in coiled-coils or other helix-helix interfaces |
| 同源超家族 H-superfamily homologous superfamily | 1010 — |