2aum
Active site Ser115Ala mutant of LD-carboxypeptidase
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 | 2aum |
| 沉积日期 deposition_date | 2005-08-28 |
| 结构标题 title | Active site Ser115Ala mutant of LD-carboxypeptidase |
| 关键词 keywords | LD-carboxypeptidase, peptidoglycan hydrolase, serine peptidase, serine-histidine-glutamate triad, nucleophilic elbow, Hydrolase; HYDROLASE |
| 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 | 26.77 Å |
| 回转半径 Rg (电子) rg_electron | 25.65 Å |
| 零角强度 I(0) i0 | 67386400.00 |
| 分子量 molecular_weight | 63749.0 kDa |
| 排除体积 excluded_volume | 79683 ų |
| 包络体积 envelope_volume | 94278 ų |
| 水化壳体积 shell_volume | 30585 ų |
| 包络直径 envelope_diameter | 87.0 Å |
| 壳层 Rg shell_rg | 33.26 Å |
| 包络 Rg envelope_rg | 25.77 Å |
| 形状 Rg shape_rg | 25.66 Å |
| 总 Rg total_rg | 26.43 Å |
| 总原子数 total_atoms | 4503 |
| 残基数 n_residues | 588 |
| 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 | 84.3 Å |
| Rg (实空间) rg_real | 26.76 Å |
| Rg 误差 (实空间) rg_real_error | 0.56 Å |
| I(0) (实空间) i0_real | 6.7390e+07 |
| I(0) 误差 (实空间) i0_real_error | 1.0580e+06 |
| Rg (倒空间) rg_reciprocal | 26.77 Å |
| I(0) (倒空间) i0_reciprocal | 67390000.0000 |
| 解质量估计 total_estimate | 0.8942 |
| 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 | 28.6 Å |
| 偏度 Skewness skewness | 0.349 |
| 峰度 Kurtosis kurtosis | -0.411 |
| 角度范围 angular_range | — – 0.2950 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 21380000.0000 |
| 实空间数据点数 n_real_points | 60 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.915; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.880 |
4. 晶体学与实验 4. Crystallography & Experiment
5. 实体与聚合体信息 (2)
6. 折叠分类 (SCOP + CATH) 8 domains
SCOP 2.08 (4 domains)
| 结构域编号 domain_id | d2auma1 |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.8 — The 'swivelling' beta/beta/alpha domain |
| 超家族 Superfamily superfamily | c.8.10 — LD-carboxypeptidase A C-terminal domain-like |
| 家族 Family family | c.8.10.1 — LD-carboxypeptidase A C-terminal domain-like |
| 结构域编号 domain_id | d2auma2 |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.23 — Flavodoxin-like |
| 超家族 Superfamily superfamily | c.23.16 — Class I glutamine amidotransferase-like |
| 家族 Family family | c.23.16.7 — LD-carboxypeptidase A N-terminal domain-like |
| 结构域编号 domain_id | d2aumb1 |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.8 — The 'swivelling' beta/beta/alpha domain |
| 超家族 Superfamily superfamily | c.8.10 — LD-carboxypeptidase A C-terminal domain-like |
| 家族 Family family | c.8.10.1 — LD-carboxypeptidase A C-terminal domain-like |
| 结构域编号 domain_id | d2aumb2 |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.23 — Flavodoxin-like |
| 超家族 Superfamily superfamily | c.23.16 — Class I glutamine amidotransferase-like |
| 家族 Family family | c.23.16.7 — LD-carboxypeptidase A N-terminal domain-like |
CATH v4.4 (4 domains)
| 结构域编号 domain_id | 2aumA01 |
| 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 | 10740 — Murein tetrapeptidase LD-carboxypeptidase, N-terminal domain |
| 结构域编号 domain_id | 2aumA02 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 50 — 3-Layer(bba) Sandwich |
| 拓扑 Topology topology | 30 — Glucose Oxidase; domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 60 — LD-carboxypeptidase A C-terminal domain-like |
| 结构域编号 domain_id | 2aumB01 |
| 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 | 10740 — Murein tetrapeptidase LD-carboxypeptidase, N-terminal domain |
| 结构域编号 domain_id | 2aumB02 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 50 — 3-Layer(bba) Sandwich |
| 拓扑 Topology topology | 30 — Glucose Oxidase; domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 60 — LD-carboxypeptidase A C-terminal domain-like |