1kor
Crystal Structure of Thermus thermophilus HB8 Argininosuccinate Synthetase in complex with inhibitors
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 | 1kor |
| 沉积日期 deposition_date | 2001-12-22 |
| 结构标题 title | Crystal Structure of Thermus thermophilus HB8 Argininosuccinate Synthetase in complex with inhibitors |
| 关键词 keywords | LIGASE, RIKEN Structural Genomics/Proteomics Initiative, RSGI, Structural Genomics; LIGASE |
| 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 | 34.94 Å |
| 回转半径 Rg (电子) rg_electron | 34.06 Å |
| 零角强度 I(0) i0 | 466578000.00 |
| 分子量 molecular_weight | 176040.0 kDa |
| 排除体积 excluded_volume | 220690 ų |
| 包络体积 envelope_volume | 260890 ų |
| 水化壳体积 shell_volume | 60605 ų |
| 包络直径 envelope_diameter | 113.2 Å |
| 壳层 Rg shell_rg | 42.89 Å |
| 包络 Rg envelope_rg | 34.21 Å |
| 形状 Rg shape_rg | 34.03 Å |
| 总 Rg total_rg | 34.73 Å |
| 总原子数 total_atoms | 12419 |
| 残基数 n_residues | 1538 |
| 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 | 108.3 Å |
| Rg (实空间) rg_real | 34.77 Å |
| Rg 误差 (实空间) rg_real_error | 0.67 Å |
| I(0) (实空间) i0_real | 4.6660e+08 |
| I(0) 误差 (实空间) i0_real_error | 7.1560e+06 |
| Rg (倒空间) rg_reciprocal | 34.88 Å |
| I(0) (倒空间) i0_reciprocal | 466600000.0000 |
| 解质量估计 total_estimate | 0.8974 |
| 解质量评级 solution_quality | GOOD a GOOD solution |
| P(r) 峰数 n_peaks | 1 |
| 主峰位置 r_peak_primary | 43.3 Å |
| 偏度 Skewness skewness | 0.167 |
| 峰度 Kurtosis kurtosis | -0.488 |
| 角度范围 angular_range | — – 0.2250 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 127600000.0000 |
| 实空间数据点数 n_real_points | 46 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.930; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.982; Smooth: 0.888 |
4. 晶体学与实验 4. Crystallography & Experiment
5. 实体与聚合体信息 (5)
6. 折叠分类 (SCOP + CATH) 17 domains
SCOP 2.08 (8 domains)
| 结构域编号 domain_id | d1kora1 |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.26 — Adenine nucleotide alpha hydrolase-like |
| 超家族 Superfamily superfamily | c.26.2 — Adenine nucleotide alpha hydrolases-like |
| 家族 Family family | c.26.2.1 — N-type ATP pyrophosphatases |
| 结构域编号 domain_id | d1kora2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.210 — Argininosuccinate synthetase, C-terminal domain |
| 超家族 Superfamily superfamily | d.210.1 — Argininosuccinate synthetase, C-terminal domain |
| 家族 Family family | d.210.1.1 — Argininosuccinate synthetase, C-terminal domain |
| 结构域编号 domain_id | d1korb1 |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.26 — Adenine nucleotide alpha hydrolase-like |
| 超家族 Superfamily superfamily | c.26.2 — Adenine nucleotide alpha hydrolases-like |
| 家族 Family family | c.26.2.1 — N-type ATP pyrophosphatases |
| 结构域编号 domain_id | d1korb2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.210 — Argininosuccinate synthetase, C-terminal domain |
| 超家族 Superfamily superfamily | d.210.1 — Argininosuccinate synthetase, C-terminal domain |
| 家族 Family family | d.210.1.1 — Argininosuccinate synthetase, C-terminal domain |
| 结构域编号 domain_id | d1korc1 |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.26 — Adenine nucleotide alpha hydrolase-like |
| 超家族 Superfamily superfamily | c.26.2 — Adenine nucleotide alpha hydrolases-like |
| 家族 Family family | c.26.2.1 — N-type ATP pyrophosphatases |
| 结构域编号 domain_id | d1korc2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.210 — Argininosuccinate synthetase, C-terminal domain |
| 超家族 Superfamily superfamily | d.210.1 — Argininosuccinate synthetase, C-terminal domain |
| 家族 Family family | d.210.1.1 — Argininosuccinate synthetase, C-terminal domain |
| 结构域编号 domain_id | d1kord1 |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.26 — Adenine nucleotide alpha hydrolase-like |
| 超家族 Superfamily superfamily | c.26.2 — Adenine nucleotide alpha hydrolases-like |
| 家族 Family family | c.26.2.1 — N-type ATP pyrophosphatases |
| 结构域编号 domain_id | d1kord2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.210 — Argininosuccinate synthetase, C-terminal domain |
| 超家族 Superfamily superfamily | d.210.1 — Argininosuccinate synthetase, C-terminal domain |
| 家族 Family family | d.210.1.1 — Argininosuccinate synthetase, C-terminal domain |
CATH v4.4 (9 domains)
| 结构域编号 domain_id | 1korA01 |
| 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 | 620 — HUPs |
| 结构域编号 domain_id | 1korA02 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 90 — Alpha-Beta Complex |
| 拓扑 Topology topology | 1260 — Argininosuccinate synthetase, chain A, domain 2 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Argininosuccinate synthetase, chain A, domain 2 |
| 结构域编号 domain_id | 1korA03 |
| 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 | 470 — Single helix bin |
| 结构域编号 domain_id | 1korB01 |
| 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 | 620 — HUPs |
| 结构域编号 domain_id | 1korB02 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 90 — Alpha-Beta Complex |
| 拓扑 Topology topology | 1260 — Argininosuccinate synthetase, chain A, domain 2 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Argininosuccinate synthetase, chain A, domain 2 |
| 结构域编号 domain_id | 1korC01 |
| 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 | 620 — HUPs |
| 结构域编号 domain_id | 1korC02 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 90 — Alpha-Beta Complex |
| 拓扑 Topology topology | 1260 — Argininosuccinate synthetase, chain A, domain 2 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Argininosuccinate synthetase, chain A, domain 2 |
| 结构域编号 domain_id | 1korD01 |
| 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 | 620 — HUPs |
| 结构域编号 domain_id | 1korD02 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 90 — Alpha-Beta Complex |
| 拓扑 Topology topology | 1260 — Argininosuccinate synthetase, chain A, domain 2 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Argininosuccinate synthetase, chain A, domain 2 |