1prt
THE CRYSTAL STRUCTURE OF PERTUSSIS TOXIN
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 | 1prt |
| 沉积日期 deposition_date | 1993-11-22 |
| 结构标题 title | THE CRYSTAL STRUCTURE OF PERTUSSIS TOXIN |
| 关键词 keywords | TOXIN; TOXIN |
| 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 | 51.32 Å |
| 回转半径 Rg (电子) rg_electron | 51.58 Å |
| 零角强度 I(0) i0 | 624789000.00 |
| 分子量 molecular_weight | 206640.0 kDa |
| 排除体积 excluded_volume | 257860 ų |
| 包络体积 envelope_volume | 340590 ų |
| 水化壳体积 shell_volume | 57176 ų |
| 包络直径 envelope_diameter | 172.3 Å |
| 壳层 Rg shell_rg | 51.01 Å |
| 包络 Rg envelope_rg | 51.09 Å |
| 形状 Rg shape_rg | 51.62 Å |
| 总 Rg total_rg | 51.41 Å |
| 总原子数 total_atoms | 14504 |
| 残基数 n_residues | 1868 |
| 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 | 155.2 Å |
| Rg (实空间) rg_real | 51.66 Å |
| Rg 误差 (实空间) rg_real_error | 1.90 Å |
| I(0) (实空间) i0_real | 6.2480e+08 |
| I(0) 误差 (实空间) i0_real_error | 1.4100e+07 |
| Rg (倒空间) rg_reciprocal | 51.00 Å |
| I(0) (倒空间) i0_reciprocal | 624200000.0000 |
| 解质量估计 total_estimate | 0.7719 |
| 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 | 40.0 Å |
| 偏度 Skewness skewness | 0.407 |
| 峰度 Kurtosis kurtosis | -0.830 |
| 角度范围 angular_range | — – 0.1550 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 52930000.0000 |
| 实空间数据点数 n_real_points | 32 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.762; Stabil: 0.997; Sysdev: 1.000; Positv: 1.000; Valcen: 0.752; Smooth: 0.000 |
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) 32 domains
SCOP 2.08 (16 domains)
| 结构域编号 domain_id | d1prta_ |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.166 — ADP-ribosylation |
| 超家族 Superfamily superfamily | d.166.1 — ADP-ribosylation |
| 家族 Family family | d.166.1.1 — ADP-ribosylating toxins |
| 结构域编号 domain_id | d1prtb1 |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.40 — OB-fold |
| 超家族 Superfamily superfamily | b.40.2 — Bacterial enterotoxins |
| 家族 Family family | b.40.2.1 — Bacterial AB5 toxins, B-subunits |
| 结构域编号 domain_id | d1prtb2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.169 — C-type lectin-like |
| 超家族 Superfamily superfamily | d.169.1 — C-type lectin-like |
| 家族 Family family | d.169.1.2 — Aerolysin/Pertussis toxin (APT) domain |
| 结构域编号 domain_id | d1prtc1 |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.40 — OB-fold |
| 超家族 Superfamily superfamily | b.40.2 — Bacterial enterotoxins |
| 家族 Family family | b.40.2.1 — Bacterial AB5 toxins, B-subunits |
| 结构域编号 domain_id | d1prtc2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.169 — C-type lectin-like |
| 超家族 Superfamily superfamily | d.169.1 — C-type lectin-like |
| 家族 Family family | d.169.1.2 — Aerolysin/Pertussis toxin (APT) domain |
| 结构域编号 domain_id | d1prtd_ |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.40 — OB-fold |
| 超家族 Superfamily superfamily | b.40.2 — Bacterial enterotoxins |
| 家族 Family family | b.40.2.1 — Bacterial AB5 toxins, B-subunits |
| 结构域编号 domain_id | d1prte_ |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.40 — OB-fold |
| 超家族 Superfamily superfamily | b.40.2 — Bacterial enterotoxins |
| 家族 Family family | b.40.2.1 — Bacterial AB5 toxins, B-subunits |
| 结构域编号 domain_id | d1prtf_ |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.40 — OB-fold |
| 超家族 Superfamily superfamily | b.40.2 — Bacterial enterotoxins |
| 家族 Family family | b.40.2.1 — Bacterial AB5 toxins, B-subunits |
| 结构域编号 domain_id | d1prtg_ |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.166 — ADP-ribosylation |
| 超家族 Superfamily superfamily | d.166.1 — ADP-ribosylation |
| 家族 Family family | d.166.1.1 — ADP-ribosylating toxins |
| 结构域编号 domain_id | d1prth1 |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.40 — OB-fold |
| 超家族 Superfamily superfamily | b.40.2 — Bacterial enterotoxins |
| 家族 Family family | b.40.2.1 — Bacterial AB5 toxins, B-subunits |
| 结构域编号 domain_id | d1prth2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.169 — C-type lectin-like |
| 超家族 Superfamily superfamily | d.169.1 — C-type lectin-like |
| 家族 Family family | d.169.1.2 — Aerolysin/Pertussis toxin (APT) domain |
| 结构域编号 domain_id | d1prti1 |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.40 — OB-fold |
| 超家族 Superfamily superfamily | b.40.2 — Bacterial enterotoxins |
| 家族 Family family | b.40.2.1 — Bacterial AB5 toxins, B-subunits |
| 结构域编号 domain_id | d1prti2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.169 — C-type lectin-like |
| 超家族 Superfamily superfamily | d.169.1 — C-type lectin-like |
| 家族 Family family | d.169.1.2 — Aerolysin/Pertussis toxin (APT) domain |
| 结构域编号 domain_id | d1prtj_ |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.40 — OB-fold |
| 超家族 Superfamily superfamily | b.40.2 — Bacterial enterotoxins |
| 家族 Family family | b.40.2.1 — Bacterial AB5 toxins, B-subunits |
| 结构域编号 domain_id | d1prtk_ |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.40 — OB-fold |
| 超家族 Superfamily superfamily | b.40.2 — Bacterial enterotoxins |
| 家族 Family family | b.40.2.1 — Bacterial AB5 toxins, B-subunits |
| 结构域编号 domain_id | d1prtl_ |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.40 — OB-fold |
| 超家族 Superfamily superfamily | b.40.2 — Bacterial enterotoxins |
| 家族 Family family | b.40.2.1 — Bacterial AB5 toxins, B-subunits |
CATH v4.4 (16 domains)
| 结构域编号 domain_id | 1prtA00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 90 — Alpha-Beta Complex |
| 拓扑 Topology topology | 210 — Heat-Labile Enterotoxin; Chain A |
| 同源超家族 H-superfamily homologous superfamily | 10 — Heat-Labile Enterotoxin, subunit A |
| 结构域编号 domain_id | 1prtB01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 10 — Roll |
| 拓扑 Topology topology | 40 — Pertussis Toxin; Chain B, domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Aerolysin/Pertussis toxin (APT), N-terminal domain |
| 结构域编号 domain_id | 1prtB02 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 40 — Beta Barrel |
| 拓扑 Topology topology | 50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P) |
| 同源超家族 H-superfamily homologous superfamily | 110 — |
| 结构域编号 domain_id | 1prtC01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 10 — Roll |
| 拓扑 Topology topology | 40 — Pertussis Toxin; Chain B, domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Aerolysin/Pertussis toxin (APT), N-terminal domain |
| 结构域编号 domain_id | 1prtC02 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 40 — Beta Barrel |
| 拓扑 Topology topology | 50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P) |
| 同源超家族 H-superfamily homologous superfamily | 110 — |
| 结构域编号 domain_id | 1prtD00 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 40 — Beta Barrel |
| 拓扑 Topology topology | 50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P) |
| 同源超家族 H-superfamily homologous superfamily | 110 — |
| 结构域编号 domain_id | 1prtE00 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 40 — Beta Barrel |
| 拓扑 Topology topology | 50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P) |
| 同源超家族 H-superfamily homologous superfamily | 110 — |
| 结构域编号 domain_id | 1prtF00 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 40 — Beta Barrel |
| 拓扑 Topology topology | 50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P) |
| 同源超家族 H-superfamily homologous superfamily | 110 — |
| 结构域编号 domain_id | 1prtG00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 90 — Alpha-Beta Complex |
| 拓扑 Topology topology | 210 — Heat-Labile Enterotoxin; Chain A |
| 同源超家族 H-superfamily homologous superfamily | 10 — Heat-Labile Enterotoxin, subunit A |
| 结构域编号 domain_id | 1prtH01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 10 — Roll |
| 拓扑 Topology topology | 40 — Pertussis Toxin; Chain B, domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Aerolysin/Pertussis toxin (APT), N-terminal domain |
| 结构域编号 domain_id | 1prtH02 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 40 — Beta Barrel |
| 拓扑 Topology topology | 50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P) |
| 同源超家族 H-superfamily homologous superfamily | 110 — |
| 结构域编号 domain_id | 1prtI01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 10 — Roll |
| 拓扑 Topology topology | 40 — Pertussis Toxin; Chain B, domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Aerolysin/Pertussis toxin (APT), N-terminal domain |
| 结构域编号 domain_id | 1prtI02 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 40 — Beta Barrel |
| 拓扑 Topology topology | 50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P) |
| 同源超家族 H-superfamily homologous superfamily | 110 — |
| 结构域编号 domain_id | 1prtJ00 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 40 — Beta Barrel |
| 拓扑 Topology topology | 50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P) |
| 同源超家族 H-superfamily homologous superfamily | 110 — |
| 结构域编号 domain_id | 1prtK00 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 40 — Beta Barrel |
| 拓扑 Topology topology | 50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P) |
| 同源超家族 H-superfamily homologous superfamily | 110 — |
| 结构域编号 domain_id | 1prtL00 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 40 — Beta Barrel |
| 拓扑 Topology topology | 50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P) |
| 同源超家族 H-superfamily homologous superfamily | 110 — |