2clp
Crystal structure of human aflatoxin B1 aldehyde reductase member 3
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 | 2clp |
| 沉积日期 deposition_date | 2006-04-28 |
| 结构标题 title | Crystal structure of human aflatoxin B1 aldehyde reductase member 3 |
| 关键词 keywords | OXIDOREDUCTASE, ALDO-KETO REDUCTASE FAMILY 7, NAD, NADP, TIM BARREL, SSA REDUCTASE; 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 | 54.02 Å |
| 回转半径 Rg (电子) rg_electron | 53.45 Å |
| 零角强度 I(0) i0 | 2228630000.00 |
| 分子量 molecular_weight | 389530.0 kDa |
| 排除体积 excluded_volume | 483400 ų |
| 包络体积 envelope_volume | 684160 ų |
| 水化壳体积 shell_volume | 104050 ų |
| 包络直径 envelope_diameter | 165.4 Å |
| 壳层 Rg shell_rg | 59.82 Å |
| 包络 Rg envelope_rg | 51.30 Å |
| 形状 Rg shape_rg | 53.44 Å |
| 总 Rg total_rg | 53.65 Å |
| 总原子数 total_atoms | 27429 |
| 残基数 n_residues | 3552 |
| 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 | 164.9 Å |
| Rg (实空间) rg_real | 53.71 Å |
| Rg 误差 (实空间) rg_real_error | 1.58 Å |
| I(0) (实空间) i0_real | 2.2290e+09 |
| I(0) 误差 (实空间) i0_real_error | 4.3800e+07 |
| Rg (倒空间) rg_reciprocal | 54.26 Å |
| I(0) (倒空间) i0_reciprocal | 2230000000.0000 |
| 解质量估计 total_estimate | 0.8285 |
| 解质量评级 solution_quality | GOOD a GOOD solution |
| P(r) 峰数 n_peaks | 1 |
| 主峰位置 r_peak_primary | 68.2 Å |
| 偏度 Skewness skewness | 0.004 |
| 峰度 Kurtosis kurtosis | -0.586 |
| 角度范围 angular_range | — – 0.1450 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 60590000.0000 |
| 实空间数据点数 n_real_points | 30 |
| 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: 0.961; Smooth: 0.000 |
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) 22 domains
SCOP 2.08 (11 domains)
| 结构域编号 domain_id | d2clpa_ |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.1 — TIM beta/alpha-barrel |
| 超家族 Superfamily superfamily | c.1.7 — NAD(P)-linked oxidoreductase |
| 家族 Family family | c.1.7.1 — Aldo-keto reductases (NADP) |
| 结构域编号 domain_id | d2clpb_ |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.1 — TIM beta/alpha-barrel |
| 超家族 Superfamily superfamily | c.1.7 — NAD(P)-linked oxidoreductase |
| 家族 Family family | c.1.7.1 — Aldo-keto reductases (NADP) |
| 结构域编号 domain_id | d2clpc_ |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.1 — TIM beta/alpha-barrel |
| 超家族 Superfamily superfamily | c.1.7 — NAD(P)-linked oxidoreductase |
| 家族 Family family | c.1.7.1 — Aldo-keto reductases (NADP) |
| 结构域编号 domain_id | d2clpd_ |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.1 — TIM beta/alpha-barrel |
| 超家族 Superfamily superfamily | c.1.7 — NAD(P)-linked oxidoreductase |
| 家族 Family family | c.1.7.1 — Aldo-keto reductases (NADP) |
| 结构域编号 domain_id | d2clpe_ |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.1 — TIM beta/alpha-barrel |
| 超家族 Superfamily superfamily | c.1.7 — NAD(P)-linked oxidoreductase |
| 家族 Family family | c.1.7.1 — Aldo-keto reductases (NADP) |
| 结构域编号 domain_id | d2clpf_ |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.1 — TIM beta/alpha-barrel |
| 超家族 Superfamily superfamily | c.1.7 — NAD(P)-linked oxidoreductase |
| 家族 Family family | c.1.7.1 — Aldo-keto reductases (NADP) |
| 结构域编号 domain_id | d2clpg_ |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.1 — TIM beta/alpha-barrel |
| 超家族 Superfamily superfamily | c.1.7 — NAD(P)-linked oxidoreductase |
| 家族 Family family | c.1.7.1 — Aldo-keto reductases (NADP) |
| 结构域编号 domain_id | d2clph_ |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.1 — TIM beta/alpha-barrel |
| 超家族 Superfamily superfamily | c.1.7 — NAD(P)-linked oxidoreductase |
| 家族 Family family | c.1.7.1 — Aldo-keto reductases (NADP) |
| 结构域编号 domain_id | d2clpi_ |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.1 — TIM beta/alpha-barrel |
| 超家族 Superfamily superfamily | c.1.7 — NAD(P)-linked oxidoreductase |
| 家族 Family family | c.1.7.1 — Aldo-keto reductases (NADP) |
| 结构域编号 domain_id | d2clpj_ |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.1 — TIM beta/alpha-barrel |
| 超家族 Superfamily superfamily | c.1.7 — NAD(P)-linked oxidoreductase |
| 家族 Family family | c.1.7.1 — Aldo-keto reductases (NADP) |
| 结构域编号 domain_id | d2clpk_ |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.1 — TIM beta/alpha-barrel |
| 超家族 Superfamily superfamily | c.1.7 — NAD(P)-linked oxidoreductase |
| 家族 Family family | c.1.7.1 — Aldo-keto reductases (NADP) |
CATH v4.4 (11 domains)
| 结构域编号 domain_id | 2clpA00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 20 — Alpha-Beta Barrel |
| 拓扑 Topology topology | 20 — TIM Barrel |
| 同源超家族 H-superfamily homologous superfamily | 100 — NADP-dependent oxidoreductase domain |
| 结构域编号 domain_id | 2clpB00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 20 — Alpha-Beta Barrel |
| 拓扑 Topology topology | 20 — TIM Barrel |
| 同源超家族 H-superfamily homologous superfamily | 100 — NADP-dependent oxidoreductase domain |
| 结构域编号 domain_id | 2clpC00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 20 — Alpha-Beta Barrel |
| 拓扑 Topology topology | 20 — TIM Barrel |
| 同源超家族 H-superfamily homologous superfamily | 100 — NADP-dependent oxidoreductase domain |
| 结构域编号 domain_id | 2clpD00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 20 — Alpha-Beta Barrel |
| 拓扑 Topology topology | 20 — TIM Barrel |
| 同源超家族 H-superfamily homologous superfamily | 100 — NADP-dependent oxidoreductase domain |
| 结构域编号 domain_id | 2clpE00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 20 — Alpha-Beta Barrel |
| 拓扑 Topology topology | 20 — TIM Barrel |
| 同源超家族 H-superfamily homologous superfamily | 100 — NADP-dependent oxidoreductase domain |
| 结构域编号 domain_id | 2clpF00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 20 — Alpha-Beta Barrel |
| 拓扑 Topology topology | 20 — TIM Barrel |
| 同源超家族 H-superfamily homologous superfamily | 100 — NADP-dependent oxidoreductase domain |
| 结构域编号 domain_id | 2clpG00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 20 — Alpha-Beta Barrel |
| 拓扑 Topology topology | 20 — TIM Barrel |
| 同源超家族 H-superfamily homologous superfamily | 100 — NADP-dependent oxidoreductase domain |
| 结构域编号 domain_id | 2clpH00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 20 — Alpha-Beta Barrel |
| 拓扑 Topology topology | 20 — TIM Barrel |
| 同源超家族 H-superfamily homologous superfamily | 100 — NADP-dependent oxidoreductase domain |
| 结构域编号 domain_id | 2clpI00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 20 — Alpha-Beta Barrel |
| 拓扑 Topology topology | 20 — TIM Barrel |
| 同源超家族 H-superfamily homologous superfamily | 100 — NADP-dependent oxidoreductase domain |
| 结构域编号 domain_id | 2clpJ00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 20 — Alpha-Beta Barrel |
| 拓扑 Topology topology | 20 — TIM Barrel |
| 同源超家族 H-superfamily homologous superfamily | 100 — NADP-dependent oxidoreductase domain |
| 结构域编号 domain_id | 2clpK00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 20 — Alpha-Beta Barrel |
| 拓扑 Topology topology | 20 — TIM Barrel |
| 同源超家族 H-superfamily homologous superfamily | 100 — NADP-dependent oxidoreductase domain |