2j47
Bacteroides thetaiotaomicron GH84 O-GlcNAcase in complex with a imidazole-pugnac hybrid inhibitor
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 | 2j47 |
| 沉积日期 deposition_date | 2006-08-25 |
| 结构标题 title | Bacteroides thetaiotaomicron GH84 O-GlcNAcase in complex with a imidazole-pugnac hybrid inhibitor |
| 关键词 keywords | INHIBITOR, O-GLCNACASE, IMIDAZOLE, GH84, PUGNAC, ENZYME, INHIBITION; INHIBITOR |
| 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 | 27.54 Å |
| 回转半径 Rg (电子) rg_electron | 26.95 Å |
| 零角强度 I(0) i0 | 70039100.00 |
| 分子量 molecular_weight | 66277.0 kDa |
| 排除体积 excluded_volume | 83126 ų |
| 包络体积 envelope_volume | 98146 ų |
| 水化壳体积 shell_volume | 31070 ų |
| 包络直径 envelope_diameter | 101.1 Å |
| 壳层 Rg shell_rg | 33.57 Å |
| 包络 Rg envelope_rg | 27.47 Å |
| 形状 Rg shape_rg | 26.93 Å |
| 总 Rg total_rg | 27.69 Å |
| 总原子数 total_atoms | 4684 |
| 残基数 n_residues | 572 |
| 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 | 94.8 Å |
| Rg (实空间) rg_real | 27.60 Å |
| Rg 误差 (实空间) rg_real_error | 0.86 Å |
| I(0) (实空间) i0_real | 7.0040e+07 |
| I(0) 误差 (实空间) i0_real_error | 1.1170e+06 |
| Rg (倒空间) rg_reciprocal | 27.58 Å |
| I(0) (倒空间) i0_reciprocal | 70040000.0000 |
| 解质量估计 total_estimate | 0.7954 |
| 解质量评级 solution_quality | GOOD a GOOD solution |
| P(r) 峰数 n_peaks | 3 |
| 主峰位置 r_peak_primary | 27.8 Å |
| 偏度 Skewness skewness | 0.409 |
| 峰度 Kurtosis kurtosis | -0.300 |
| 角度范围 angular_range | — – 0.2900 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 20260000.0000 |
| 实空间数据点数 n_real_points | 59 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.793; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.964; 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) 6 domains
SCOP 2.08 (3 domains)
| 结构域编号 domain_id | d2j47a1 |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.246 — Hyaluronidase domain-like |
| 超家族 Superfamily superfamily | a.246.1 — Hyaluronidase post-catalytic domain-like |
| 家族 Family family | a.246.1.1 — Hyaluronidase post-catalytic domain-like |
| 结构域编号 domain_id | d2j47a2 |
| 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.1.8 — (Trans)glycosidases |
| 家族 Family family | c.1.8.10 — alpha-D-glucuronidase/Hyaluronidase catalytic domain |
| 结构域编号 domain_id | d2j47a3 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.92 — Zincin-like |
| 超家族 Superfamily superfamily | d.92.2 — beta-N-acetylhexosaminidase-like domain |
| 家族 Family family | d.92.2.3 — Hyaluronidase N-terminal domain-like |
CATH v4.4 (3 domains)
| 结构域编号 domain_id | 2j47A01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 30 — 2-Layer Sandwich |
| 拓扑 Topology topology | 379 — Chitobiase; domain 2 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Chitobiase/beta-hexosaminidase domain 2-like |
| 结构域编号 domain_id | 2j47A02 |
| 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 | 80 — Glycosidases |
| 结构域编号 domain_id | 2j47A03 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 20 — Up-down Bundle |
| 拓扑 Topology topology | 58 — Methane Monooxygenase Hydroxylase; Chain G, domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 460 — Hyaluronidase post-catalytic domain-like |