1jqi
Crystal Structure of Rat Short Chain Acyl-CoA Dehydrogenase Complexed With Acetoacetyl-CoA
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 | 1jqi |
| 沉积日期 deposition_date | 2001-08-07 |
| 结构标题 title | Crystal Structure of Rat Short Chain Acyl-CoA Dehydrogenase Complexed With Acetoacetyl-CoA |
| 关键词 keywords | FLAVOPROTEIN, ENZYME-INHIBITOR COMPLEX, 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 | 29.53 Å |
| 回转半径 Rg (电子) rg_electron | 28.89 Å |
| 零角强度 I(0) i0 | 125470000.00 |
| 分子量 molecular_weight | 86734.0 kDa |
| 排除体积 excluded_volume | 107760 ų |
| 包络体积 envelope_volume | 128350 ų |
| 水化壳体积 shell_volume | 36725 ų |
| 包络直径 envelope_diameter | 101.0 Å |
| 壳层 Rg shell_rg | 36.50 Å |
| 包络 Rg envelope_rg | 29.28 Å |
| 形状 Rg shape_rg | 28.89 Å |
| 总 Rg total_rg | 29.53 Å |
| 总原子数 total_atoms | 6068 |
| 残基数 n_residues | 768 |
| 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 | 101.2 Å |
| Rg (实空间) rg_real | 29.60 Å |
| Rg 误差 (实空间) rg_real_error | 0.74 Å |
| I(0) (实空间) i0_real | 1.2550e+08 |
| I(0) 误差 (实空间) i0_real_error | 1.8710e+06 |
| Rg (倒空间) rg_reciprocal | 29.57 Å |
| I(0) (倒空间) i0_reciprocal | 125500000.0000 |
| 解质量估计 total_estimate | 0.6864 |
| 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 | 31.9 Å |
| 偏度 Skewness skewness | 0.432 |
| 峰度 Kurtosis kurtosis | -0.353 |
| 角度范围 angular_range | — – 0.2700 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 47790000.0000 |
| 实空间数据点数 n_real_points | 55 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.774; Stabil: 1.000; Sysdev: 0.218; Positv: 1.000; Valcen: 0.967; Smooth: 0.976 |
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) 10 domains
SCOP 2.08 (4 domains)
| 结构域编号 domain_id | d1jqia1 |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.29 — Bromodomain-like |
| 超家族 Superfamily superfamily | a.29.3 — Acyl-CoA dehydrogenase C-terminal domain-like |
| 家族 Family family | a.29.3.1 — Medium chain acyl-CoA dehydrogenase-like, C-terminal domain |
| 结构域编号 domain_id | d1jqia2 |
| 类 Class class | e — Multi-domain proteins (alpha and beta) |
| 折叠类型 Fold fold | e.6 — Acyl-CoA dehydrogenase NM domain-like |
| 超家族 Superfamily superfamily | e.6.1 — Acyl-CoA dehydrogenase NM domain-like |
| 家族 Family family | e.6.1.1 — Medium chain acyl-CoA dehydrogenase, NM (N-terminal and middle) domains |
| 结构域编号 domain_id | d1jqib1 |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.29 — Bromodomain-like |
| 超家族 Superfamily superfamily | a.29.3 — Acyl-CoA dehydrogenase C-terminal domain-like |
| 家族 Family family | a.29.3.1 — Medium chain acyl-CoA dehydrogenase-like, C-terminal domain |
| 结构域编号 domain_id | d1jqib2 |
| 类 Class class | e — Multi-domain proteins (alpha and beta) |
| 折叠类型 Fold fold | e.6 — Acyl-CoA dehydrogenase NM domain-like |
| 超家族 Superfamily superfamily | e.6.1 — Acyl-CoA dehydrogenase NM domain-like |
| 家族 Family family | e.6.1.1 — Medium chain acyl-CoA dehydrogenase, NM (N-terminal and middle) domains |
CATH v4.4 (6 domains)
| 结构域编号 domain_id | 1jqiA01 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 540 — Butyryl-Coa Dehydrogenase, subunit A; domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Acyl-CoA dehydrogenase/oxidase, N-terminal domain |
| 结构域编号 domain_id | 1jqiA02 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 40 — Beta Barrel |
| 拓扑 Topology topology | 110 — Butyryl-CoA Dehydrogenase, subunit A; domain 2 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Butyryl-CoA Dehydrogenase, subunit A, domain 2 |
| 结构域编号 domain_id | 1jqiA03 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 20 — Up-down Bundle |
| 拓扑 Topology topology | 140 — Butyryl-CoA Dehydrogenase, subunit A; domain 3 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Butyryl-CoA Dehydrogenase, subunit A, domain 3 |
| 结构域编号 domain_id | 1jqiB01 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 540 — Butyryl-Coa Dehydrogenase, subunit A; domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Acyl-CoA dehydrogenase/oxidase, N-terminal domain |
| 结构域编号 domain_id | 1jqiB02 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 40 — Beta Barrel |
| 拓扑 Topology topology | 110 — Butyryl-CoA Dehydrogenase, subunit A; domain 2 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Butyryl-CoA Dehydrogenase, subunit A, domain 2 |
| 结构域编号 domain_id | 1jqiB03 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 20 — Up-down Bundle |
| 拓扑 Topology topology | 140 — Butyryl-CoA Dehydrogenase, subunit A; domain 3 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Butyryl-CoA Dehydrogenase, subunit A, domain 3 |