1u3t
;Crystal Structure of Human Alcohol Dehydrogenase Alpha-Alpha Isoform Complexed with N-Cyclopentyl-N-Cyclobutylformamide Determined to 2.5 Angstrom Resolution ;
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 | 1u3t |
| 沉积日期 deposition_date | 2004-07-23 |
| 结构标题 title | ;Crystal Structure of Human Alcohol Dehydrogenase Alpha-Alpha Isoform Complexed with N-Cyclopentyl-N-Cyclobutylformamide Determined to 2.5 Angstrom Resolution ; |
| 关键词 keywords | 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 | 29.64 Å |
| 回转半径 Rg (电子) rg_electron | 29.62 Å |
| 零角强度 I(0) i0 | 103370000.00 |
| 分子量 molecular_weight | 81386.0 kDa |
| 排除体积 excluded_volume | 102290 ų |
| 包络体积 envelope_volume | 119240 ų |
| 水化壳体积 shell_volume | 34318 ų |
| 包络直径 envelope_diameter | 109.4 Å |
| 壳层 Rg shell_rg | 36.07 Å |
| 包络 Rg envelope_rg | 29.90 Å |
| 形状 Rg shape_rg | 29.65 Å |
| 总 Rg total_rg | 30.09 Å |
| 总原子数 total_atoms | 5666 |
| 残基数 n_residues | 748 |
| 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 | 103.0 Å |
| Rg (实空间) rg_real | 29.80 Å |
| Rg 误差 (实空间) rg_real_error | 1.05 Å |
| I(0) (实空间) i0_real | 1.0340e+08 |
| I(0) 误差 (实空间) i0_real_error | 1.4670e+06 |
| Rg (倒空间) rg_reciprocal | 29.73 Å |
| I(0) (倒空间) i0_reciprocal | 103400000.0000 |
| 解质量估计 total_estimate | 0.8474 |
| 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 | 29.2 Å |
| 偏度 Skewness skewness | 0.513 |
| 峰度 Kurtosis kurtosis | -0.239 |
| 角度范围 angular_range | — – 0.2650 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 43720000.0000 |
| 实空间数据点数 n_real_points | 54 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.726; Stabil: 0.996; Sysdev: 1.000; Positv: 1.000; Valcen: 0.875; Smooth: 0.971 |
4. 晶体学与实验 4. Crystallography & Experiment
5. 实体与聚合体信息 (5)
6. 折叠分类 (SCOP + CATH) 8 domains
SCOP 2.08 (4 domains)
| 结构域编号 domain_id | d1u3ta1 |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.35 — GroES-like |
| 超家族 Superfamily superfamily | b.35.1 — GroES-like |
| 家族 Family family | b.35.1.2 — Alcohol dehydrogenase-like, N-terminal domain |
| 结构域编号 domain_id | d1u3ta2 |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.2 — NAD(P)-binding Rossmann-fold domains |
| 超家族 Superfamily superfamily | c.2.1 — NAD(P)-binding Rossmann-fold domains |
| 家族 Family family | c.2.1.1 — Alcohol dehydrogenase-like, C-terminal domain |
| 结构域编号 domain_id | d1u3tb1 |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.35 — GroES-like |
| 超家族 Superfamily superfamily | b.35.1 — GroES-like |
| 家族 Family family | b.35.1.2 — Alcohol dehydrogenase-like, N-terminal domain |
| 结构域编号 domain_id | d1u3tb2 |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.2 — NAD(P)-binding Rossmann-fold domains |
| 超家族 Superfamily superfamily | c.2.1 — NAD(P)-binding Rossmann-fold domains |
| 家族 Family family | c.2.1.1 — Alcohol dehydrogenase-like, C-terminal domain |
CATH v4.4 (4 domains)
| 结构域编号 domain_id | 1u3tA01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 90 — Alpha-Beta Complex |
| 拓扑 Topology topology | 180 — Quinone Oxidoreductase; Chain A, domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Medium-chain alcohol dehydrogenases, catalytic domain |
| 结构域编号 domain_id | 1u3tA02 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 40 — 3-Layer(aba) Sandwich |
| 拓扑 Topology topology | 50 — Rossmann fold |
| 同源超家族 H-superfamily homologous superfamily | 720 — NAD(P)-binding Rossmann-like Domain |
| 结构域编号 domain_id | 1u3tB01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 90 — Alpha-Beta Complex |
| 拓扑 Topology topology | 180 — Quinone Oxidoreductase; Chain A, domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Medium-chain alcohol dehydrogenases, catalytic domain |
| 结构域编号 domain_id | 1u3tB02 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 40 — 3-Layer(aba) Sandwich |
| 拓扑 Topology topology | 50 — Rossmann fold |
| 同源超家族 H-superfamily homologous superfamily | 720 — NAD(P)-binding Rossmann-like Domain |