2iz0
PEX inhibitor-home data
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 | 2iz0 |
| 沉积日期 deposition_date | 2006-07-23 |
| 结构标题 title | PEX inhibitor-home data |
| 关键词 keywords | PENTOSE SHUNT, OXIDOREDUCTASE, GLUCONATE UTILIZATION, PENTOSE PHOSPHATE PATHWAY; 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 | 43.12 Å |
| 回转半径 Rg (电子) rg_electron | 43.56 Å |
| 零角强度 I(0) i0 | 375618000.00 |
| 分子量 molecular_weight | 159230.0 kDa |
| 排除体积 excluded_volume | 199220 ų |
| 包络体积 envelope_volume | 263800 ų |
| 水化壳体积 shell_volume | 53420 ų |
| 包络直径 envelope_diameter | 158.7 Å |
| 壳层 Rg shell_rg | 44.89 Å |
| 包络 Rg envelope_rg | 44.52 Å |
| 形状 Rg shape_rg | 43.60 Å |
| 总 Rg total_rg | 43.47 Å |
| 总原子数 total_atoms | 11200 |
| 残基数 n_residues | 1409 |
| 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 | 150.4 Å |
| Rg (实空间) rg_real | 43.60 Å |
| Rg 误差 (实空间) rg_real_error | 1.63 Å |
| I(0) (实空间) i0_real | 3.7560e+08 |
| I(0) 误差 (实空间) i0_real_error | 7.1440e+06 |
| Rg (倒空间) rg_reciprocal | 43.13 Å |
| I(0) (倒空间) i0_reciprocal | 375400000.0000 |
| 解质量估计 total_estimate | 0.7912 |
| 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 | 40.6 Å |
| 偏度 Skewness skewness | 0.607 |
| 峰度 Kurtosis kurtosis | -0.275 |
| 角度范围 angular_range | — – 0.1850 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 47500000.0000 |
| 实空间数据点数 n_real_points | 38 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.649; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.791; Smooth: 0.542 |
4. 晶体学与实验 4. Crystallography & Experiment
5. 实体与聚合体信息 (10)
6. 折叠分类 (SCOP + CATH) 16 domains
SCOP 2.08 (7 domains)
| 结构域编号 domain_id | d2iz0a1 |
| 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.2.1.0 — automated matches |
| 结构域编号 domain_id | d2iz0a2 |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.100 — 6-phosphogluconate dehydrogenase C-terminal domain-like |
| 超家族 Superfamily superfamily | a.100.1 — 6-phosphogluconate dehydrogenase C-terminal domain-like |
| 家族 Family family | a.100.1.0 — automated matches |
| 结构域编号 domain_id | d2iz0b1 |
| 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.2.1.0 — automated matches |
| 结构域编号 domain_id | d2iz0b2 |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.100 — 6-phosphogluconate dehydrogenase C-terminal domain-like |
| 超家族 Superfamily superfamily | a.100.1 — 6-phosphogluconate dehydrogenase C-terminal domain-like |
| 家族 Family family | a.100.1.0 — automated matches |
| 结构域编号 domain_id | d2iz0b3 |
| 类 Class class | l — Artifacts |
| 折叠类型 Fold fold | l.1 — Tags |
| 超家族 Superfamily superfamily | l.1.1 — Tags |
| 家族 Family family | l.1.1.1 — Tags |
| 结构域编号 domain_id | d2iz0c1 |
| 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.2.1.0 — automated matches |
| 结构域编号 domain_id | d2iz0c2 |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.100 — 6-phosphogluconate dehydrogenase C-terminal domain-like |
| 超家族 Superfamily superfamily | a.100.1 — 6-phosphogluconate dehydrogenase C-terminal domain-like |
| 家族 Family family | a.100.1.0 — automated matches |
CATH v4.4 (9 domains)
| 结构域编号 domain_id | 2iz0A01 |
| 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 | 2iz0A02 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 1040 — N-(1-d-carboxylethyl)-l-norvaline Dehydrogenase; domain 2 |
| 同源超家族 H-superfamily homologous superfamily | 10 — N-(1-d-carboxylethyl)-l-norvaline Dehydrogenase; domain 2 |
| 结构域编号 domain_id | 2iz0A03 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 20 — Up-down Bundle |
| 拓扑 Topology topology | 5 — Single alpha-helices involved in coiled-coils or other helix-helix interfaces |
| 同源超家族 H-superfamily homologous superfamily | 320 — 6-Phosphogluconate Dehydrogenase, domain 3 |
| 结构域编号 domain_id | 2iz0B01 |
| 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 | 2iz0B02 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 1040 — N-(1-d-carboxylethyl)-l-norvaline Dehydrogenase; domain 2 |
| 同源超家族 H-superfamily homologous superfamily | 10 — N-(1-d-carboxylethyl)-l-norvaline Dehydrogenase; domain 2 |
| 结构域编号 domain_id | 2iz0B03 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 20 — Up-down Bundle |
| 拓扑 Topology topology | 5 — Single alpha-helices involved in coiled-coils or other helix-helix interfaces |
| 同源超家族 H-superfamily homologous superfamily | 320 — 6-Phosphogluconate Dehydrogenase, domain 3 |
| 结构域编号 domain_id | 2iz0C01 |
| 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 | 2iz0C02 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 1040 — N-(1-d-carboxylethyl)-l-norvaline Dehydrogenase; domain 2 |
| 同源超家族 H-superfamily homologous superfamily | 10 — N-(1-d-carboxylethyl)-l-norvaline Dehydrogenase; domain 2 |
| 结构域编号 domain_id | 2iz0C03 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 20 — Up-down Bundle |
| 拓扑 Topology topology | 5 — Single alpha-helices involved in coiled-coils or other helix-helix interfaces |
| 同源超家族 H-superfamily homologous superfamily | 320 — 6-Phosphogluconate Dehydrogenase, domain 3 |