1jvq
;Crystal structure at 2.6A of the ternary complex between antithrombin, a P14-P8 reactive loop peptide, and an exogenous tetrapeptide ;
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 | 1jvq |
| 沉积日期 deposition_date | 2001-08-31 |
| 结构标题 title | ;Crystal structure at 2.6A of the ternary complex between antithrombin, a P14-P8 reactive loop peptide, and an exogenous tetrapeptide ; |
| 关键词 keywords | loop-sheet polymer, beta-barrel, BLOOD CLOTTING, HYDROLASE-HYDROLASE INHIBITOR complex; HYDROLASE/HYDROLASE 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 | 38.12 Å |
| 回转半径 Rg (电子) rg_electron | 38.30 Å |
| 零角强度 I(0) i0 | 137873000.00 |
| 分子量 molecular_weight | 96164.0 kDa |
| 排除体积 excluded_volume | 120950 ų |
| 包络体积 envelope_volume | 151870 ų |
| 水化壳体积 shell_volume | 36125 ų |
| 包络直径 envelope_diameter | 133.3 Å |
| 壳层 Rg shell_rg | 39.79 Å |
| 包络 Rg envelope_rg | 38.11 Å |
| 形状 Rg shape_rg | 38.28 Å |
| 总 Rg total_rg | 38.48 Å |
| 总原子数 total_atoms | 6757 |
| 残基数 n_residues | 827 |
| 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 | 130.7 Å |
| Rg (实空间) rg_real | 38.71 Å |
| Rg 误差 (实空间) rg_real_error | 1.53 Å |
| I(0) (实空间) i0_real | 1.3790e+08 |
| I(0) 误差 (实空间) i0_real_error | 2.5530e+06 |
| Rg (倒空间) rg_reciprocal | 38.35 Å |
| I(0) (倒空间) i0_reciprocal | 137800000.0000 |
| 解质量估计 total_estimate | 0.7305 |
| 解质量评级 solution_quality | REASONABLE a REASONABLE solution |
| P(r) 峰数 n_peaks | 2 |
| 主峰位置 r_peak_primary | 28.7 Å |
| 偏度 Skewness skewness | 0.553 |
| 峰度 Kurtosis kurtosis | -0.554 |
| 角度范围 angular_range | — – 0.2050 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 71230000.0000 |
| 实空间数据点数 n_real_points | 42 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.496; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.525; Smooth: 0.480 |
4. 晶体学与实验 4. Crystallography & Experiment
5. 实体与聚合体信息 (6)
6. 折叠分类 (SCOP + CATH) 6 domains
SCOP 2.08 (2 domains)
| 结构域编号 domain_id | d1jvqi_ |
| 类 Class class | e — Multi-domain proteins (alpha and beta) |
| 折叠类型 Fold fold | e.1 — Serpins |
| 超家族 Superfamily superfamily | e.1.1 — Serpins |
| 家族 Family family | e.1.1.1 — Serpins |
| 结构域编号 domain_id | d1jvql_ |
| 类 Class class | e — Multi-domain proteins (alpha and beta) |
| 折叠类型 Fold fold | e.1 — Serpins |
| 超家族 Superfamily superfamily | e.1.1 — Serpins |
| 家族 Family family | e.1.1.1 — Serpins |
CATH v4.4 (4 domains)
| 结构域编号 domain_id | 1jvqI01 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 30 — Roll |
| 拓扑 Topology topology | 39 — Alpha-1-antitrypsin; domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Alpha-1-antitrypsin, domain 1 |
| 结构域编号 domain_id | 1jvqI02 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 30 — 2-Layer Sandwich |
| 拓扑 Topology topology | 497 — Antithrombin; Chain I, domain 2 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Antithrombin, subunit I, domain 2 |
| 结构域编号 domain_id | 1jvqL01 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 30 — Roll |
| 拓扑 Topology topology | 39 — Alpha-1-antitrypsin; domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Alpha-1-antitrypsin, domain 1 |
| 结构域编号 domain_id | 1jvqL02 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 30 — 2-Layer Sandwich |
| 拓扑 Topology topology | 497 — Antithrombin; Chain I, domain 2 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Antithrombin, subunit I, domain 2 |