2i14
Crystal structure of nicotinate-nucleotide pyrophosphorylase from Pyrococcus furiosus
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 | 2i14 |
| 沉积日期 deposition_date | 2006-08-12 |
| 结构标题 title | Crystal structure of nicotinate-nucleotide pyrophosphorylase from Pyrococcus furiosus |
| 关键词 keywords | ;nicotinate-nucleotide pyrophosphorylase, ligand binding, phosphoribosylpyrophosphate, zn metal ion, Structural Genomics, PSI, Protein Structure Initiative, Berkeley Structural Genomics Center, BSGC, 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 | 42.60 Å |
| 回转半径 Rg (电子) rg_electron | 42.08 Å |
| 零角强度 I(0) i0 | 934975000.00 |
| 分子量 molecular_weight | 263220.0 kDa |
| 排除体积 excluded_volume | 333770 ų |
| 包络体积 envelope_volume | 431370 ų |
| 水化壳体积 shell_volume | 80840 ų |
| 包络直径 envelope_diameter | 125.0 Å |
| 壳层 Rg shell_rg | 52.19 Å |
| 包络 Rg envelope_rg | 40.40 Å |
| 形状 Rg shape_rg | 42.08 Å |
| 总 Rg total_rg | 42.53 Å |
| 总原子数 total_atoms | 18474 |
| 残基数 n_residues | 2333 |
| 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 | 126.8 Å |
| Rg (实空间) rg_real | 42.31 Å |
| Rg 误差 (实空间) rg_real_error | 0.87 Å |
| I(0) (实空间) i0_real | 9.3500e+08 |
| I(0) 误差 (实空间) i0_real_error | 1.6320e+07 |
| Rg (倒空间) rg_reciprocal | 42.60 Å |
| I(0) (倒空间) i0_reciprocal | 935300000.0000 |
| 解质量估计 total_estimate | 0.9009 |
| 解质量评级 solution_quality | EXCELLENT a EXCELLENT solution |
| P(r) 峰数 n_peaks | 2 |
| 主峰位置 r_peak_primary | 65.1 Å |
| 偏度 Skewness skewness | -0.048 |
| 峰度 Kurtosis kurtosis | -0.732 |
| 角度范围 angular_range | — – 0.1850 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 665400000.0000 |
| 实空间数据点数 n_real_points | 38 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.939; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.979; Smooth: 0.914 |
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) 24 domains
SCOP 2.08 (12 domains)
| 结构域编号 domain_id | d2i14a1 |
| 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.1.17 — Nicotinate/Quinolinate PRTase C-terminal domain-like |
| 家族 Family family | c.1.17.1 — NadC C-terminal domain-like |
| 结构域编号 domain_id | d2i14a2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.41 — alpha/beta-Hammerhead |
| 超家族 Superfamily superfamily | d.41.2 — Nicotinate/Quinolinate PRTase N-terminal domain-like |
| 家族 Family family | d.41.2.1 — NadC N-terminal domain-like |
| 结构域编号 domain_id | d2i14b1 |
| 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.1.17 — Nicotinate/Quinolinate PRTase C-terminal domain-like |
| 家族 Family family | c.1.17.1 — NadC C-terminal domain-like |
| 结构域编号 domain_id | d2i14b2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.41 — alpha/beta-Hammerhead |
| 超家族 Superfamily superfamily | d.41.2 — Nicotinate/Quinolinate PRTase N-terminal domain-like |
| 家族 Family family | d.41.2.1 — NadC N-terminal domain-like |
| 结构域编号 domain_id | d2i14c1 |
| 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.1.17 — Nicotinate/Quinolinate PRTase C-terminal domain-like |
| 家族 Family family | c.1.17.1 — NadC C-terminal domain-like |
| 结构域编号 domain_id | d2i14c2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.41 — alpha/beta-Hammerhead |
| 超家族 Superfamily superfamily | d.41.2 — Nicotinate/Quinolinate PRTase N-terminal domain-like |
| 家族 Family family | d.41.2.1 — NadC N-terminal domain-like |
| 结构域编号 domain_id | d2i14d1 |
| 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.1.17 — Nicotinate/Quinolinate PRTase C-terminal domain-like |
| 家族 Family family | c.1.17.1 — NadC C-terminal domain-like |
| 结构域编号 domain_id | d2i14d2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.41 — alpha/beta-Hammerhead |
| 超家族 Superfamily superfamily | d.41.2 — Nicotinate/Quinolinate PRTase N-terminal domain-like |
| 家族 Family family | d.41.2.1 — NadC N-terminal domain-like |
| 结构域编号 domain_id | d2i14e1 |
| 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.1.17 — Nicotinate/Quinolinate PRTase C-terminal domain-like |
| 家族 Family family | c.1.17.1 — NadC C-terminal domain-like |
| 结构域编号 domain_id | d2i14e2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.41 — alpha/beta-Hammerhead |
| 超家族 Superfamily superfamily | d.41.2 — Nicotinate/Quinolinate PRTase N-terminal domain-like |
| 家族 Family family | d.41.2.1 — NadC N-terminal domain-like |
| 结构域编号 domain_id | d2i14f1 |
| 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.1.17 — Nicotinate/Quinolinate PRTase C-terminal domain-like |
| 家族 Family family | c.1.17.1 — NadC C-terminal domain-like |
| 结构域编号 domain_id | d2i14f2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.41 — alpha/beta-Hammerhead |
| 超家族 Superfamily superfamily | d.41.2 — Nicotinate/Quinolinate PRTase N-terminal domain-like |
| 家族 Family family | d.41.2.1 — NadC N-terminal domain-like |
CATH v4.4 (12 domains)
| 结构域编号 domain_id | 2i14A01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 90 — Alpha-Beta Complex |
| 拓扑 Topology topology | 1170 — Aldehyde Oxidoreductase; domain 3 |
| 同源超家族 H-superfamily homologous superfamily | 20 — Quinolinate phosphoribosyl transferase, N-terminal domain |
| 结构域编号 domain_id | 2i14A02 |
| 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 | 70 — Aldolase class I |
| 结构域编号 domain_id | 2i14B01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 90 — Alpha-Beta Complex |
| 拓扑 Topology topology | 1170 — Aldehyde Oxidoreductase; domain 3 |
| 同源超家族 H-superfamily homologous superfamily | 20 — Quinolinate phosphoribosyl transferase, N-terminal domain |
| 结构域编号 domain_id | 2i14B02 |
| 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 | 70 — Aldolase class I |
| 结构域编号 domain_id | 2i14C01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 90 — Alpha-Beta Complex |
| 拓扑 Topology topology | 1170 — Aldehyde Oxidoreductase; domain 3 |
| 同源超家族 H-superfamily homologous superfamily | 20 — Quinolinate phosphoribosyl transferase, N-terminal domain |
| 结构域编号 domain_id | 2i14C02 |
| 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 | 70 — Aldolase class I |
| 结构域编号 domain_id | 2i14D01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 90 — Alpha-Beta Complex |
| 拓扑 Topology topology | 1170 — Aldehyde Oxidoreductase; domain 3 |
| 同源超家族 H-superfamily homologous superfamily | 20 — Quinolinate phosphoribosyl transferase, N-terminal domain |
| 结构域编号 domain_id | 2i14D02 |
| 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 | 70 — Aldolase class I |
| 结构域编号 domain_id | 2i14E01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 90 — Alpha-Beta Complex |
| 拓扑 Topology topology | 1170 — Aldehyde Oxidoreductase; domain 3 |
| 同源超家族 H-superfamily homologous superfamily | 20 — Quinolinate phosphoribosyl transferase, N-terminal domain |
| 结构域编号 domain_id | 2i14E02 |
| 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 | 70 — Aldolase class I |
| 结构域编号 domain_id | 2i14F01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 90 — Alpha-Beta Complex |
| 拓扑 Topology topology | 1170 — Aldehyde Oxidoreductase; domain 3 |
| 同源超家族 H-superfamily homologous superfamily | 20 — Quinolinate phosphoribosyl transferase, N-terminal domain |
| 结构域编号 domain_id | 2i14F02 |
| 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 | 70 — Aldolase class I |