1q4j
Crystal Structure of Pf-GST1 with its inhibitor s-hexyl-GSH
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 | 1q4j |
| 沉积日期 deposition_date | 2003-08-04 |
| 结构标题 title | Crystal Structure of Pf-GST1 with its inhibitor s-hexyl-GSH |
| 关键词 keywords | TRANSFERASE; TRANSFERASE |
| 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 | 26.03 Å |
| 回转半径 Rg (电子) rg_electron | 25.07 Å |
| 零角强度 I(0) i0 | 38411700.00 |
| 分子量 molecular_weight | 49983.0 kDa |
| 排除体积 excluded_volume | 63344 ų |
| 包络体积 envelope_volume | 76462 ų |
| 水化壳体积 shell_volume | 25920 ų |
| 包络直径 envelope_diameter | 86.7 Å |
| 壳层 Rg shell_rg | 31.78 Å |
| 包络 Rg envelope_rg | 25.13 Å |
| 形状 Rg shape_rg | 25.04 Å |
| 总 Rg total_rg | 25.94 Å |
| 总原子数 total_atoms | 3542 |
| 残基数 n_residues | 418 |
| 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 | 84.4 Å |
| Rg (实空间) rg_real | 26.08 Å |
| Rg 误差 (实空间) rg_real_error | 0.63 Å |
| I(0) (实空间) i0_real | 3.8410e+07 |
| I(0) 误差 (实空间) i0_real_error | 5.4530e+05 |
| Rg (倒空间) rg_reciprocal | 26.07 Å |
| I(0) (倒空间) i0_reciprocal | 38410000.0000 |
| 解质量估计 total_estimate | 0.8811 |
| 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 | 26.3 Å |
| 偏度 Skewness skewness | 0.398 |
| 峰度 Kurtosis kurtosis | -0.382 |
| 角度范围 angular_range | — – 0.3050 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 12070000.0000 |
| 实空间数据点数 n_real_points | 62 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.892; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.968; Smooth: 0.808 |
4. 晶体学与实验 4. Crystallography & Experiment
5. 实体与聚合体信息 (3)
6. 折叠分类 (SCOP + CATH) 8 domains
SCOP 2.08 (4 domains)
| 结构域编号 domain_id | d1q4ja1 |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.45 — GST C-terminal domain-like |
| 超家族 Superfamily superfamily | a.45.1 — GST C-terminal domain-like |
| 家族 Family family | a.45.1.1 — Glutathione S-transferase (GST), C-terminal domain |
| 结构域编号 domain_id | d1q4ja2 |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.47 — Thioredoxin fold |
| 超家族 Superfamily superfamily | c.47.1 — Thioredoxin-like |
| 家族 Family family | c.47.1.5 — Glutathione S-transferase (GST), N-terminal domain |
| 结构域编号 domain_id | d1q4jb1 |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.45 — GST C-terminal domain-like |
| 超家族 Superfamily superfamily | a.45.1 — GST C-terminal domain-like |
| 家族 Family family | a.45.1.1 — Glutathione S-transferase (GST), C-terminal domain |
| 结构域编号 domain_id | d1q4jb2 |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.47 — Thioredoxin fold |
| 超家族 Superfamily superfamily | c.47.1 — Thioredoxin-like |
| 家族 Family family | c.47.1.5 — Glutathione S-transferase (GST), N-terminal domain |
CATH v4.4 (4 domains)
| 结构域编号 domain_id | 1q4jA01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 40 — 3-Layer(aba) Sandwich |
| 拓扑 Topology topology | 30 — Glutaredoxin |
| 同源超家族 H-superfamily homologous superfamily | 10 — Glutaredoxin |
| 结构域编号 domain_id | 1q4jA02 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 20 — Up-down Bundle |
| 拓扑 Topology topology | 1050 — Glutathione S-transferase Yfyf (Class Pi); Chain A, domain 2 |
| 同源超家族 H-superfamily homologous superfamily | 10 — |
| 结构域编号 domain_id | 1q4jB01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 40 — 3-Layer(aba) Sandwich |
| 拓扑 Topology topology | 30 — Glutaredoxin |
| 同源超家族 H-superfamily homologous superfamily | 10 — Glutaredoxin |
| 结构域编号 domain_id | 1q4jB02 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 20 — Up-down Bundle |
| 拓扑 Topology topology | 1050 — Glutathione S-transferase Yfyf (Class Pi); Chain A, domain 2 |
| 同源超家族 H-superfamily homologous superfamily | 10 — |