2a5u
Crystal Structure of human PI3Kgamma complexed with AS605240
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 | 2a5u |
| 沉积日期 deposition_date | 2005-07-01 |
| 结构标题 title | Crystal Structure of human PI3Kgamma complexed with AS605240 |
| 关键词 keywords | Protein-inhibitor complex, PI3Kg, 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 | 29.91 Å |
| 回转半径 Rg (电子) rg_electron | 28.88 Å |
| 零角强度 I(0) i0 | 141786000.00 |
| 分子量 molecular_weight | 96881.0 kDa |
| 排除体积 excluded_volume | 122440 ų |
| 包络体积 envelope_volume | 150550 ų |
| 水化壳体积 shell_volume | 42163 ų |
| 包络直径 envelope_diameter | 104.4 Å |
| 壳层 Rg shell_rg | 37.22 Å |
| 包络 Rg envelope_rg | 29.05 Å |
| 形状 Rg shape_rg | 28.87 Å |
| 总 Rg total_rg | 29.71 Å |
| 总原子数 total_atoms | 6824 |
| 残基数 n_residues | 839 |
| 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 | 95.1 Å |
| Rg (实空间) rg_real | 29.76 Å |
| Rg 误差 (实空间) rg_real_error | 0.45 Å |
| I(0) (实空间) i0_real | 1.4180e+08 |
| I(0) 误差 (实空间) i0_real_error | 1.8710e+06 |
| Rg (倒空间) rg_reciprocal | 29.83 Å |
| I(0) (倒空间) i0_reciprocal | 141800000.0000 |
| 解质量估计 total_estimate | 0.8978 |
| 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 | 37.7 Å |
| 偏度 Skewness skewness | 0.173 |
| 峰度 Kurtosis kurtosis | -0.448 |
| 角度范围 angular_range | — – 0.2650 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 44590000.0000 |
| 实空间数据点数 n_real_points | 54 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.899; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.991; Smooth: 0.978 |
4. 晶体学与实验 4. Crystallography & Experiment
5. 实体与聚合体信息 (3)
6. 折叠分类 (SCOP + CATH) 9 domains
SCOP 2.08 (4 domains)
| 结构域编号 domain_id | d2a5ua1 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.15 — beta-Grasp (ubiquitin-like) |
| 超家族 Superfamily superfamily | d.15.1 — Ubiquitin-like |
| 家族 Family family | d.15.1.5 — Ras-binding domain, RBD |
| 结构域编号 domain_id | d2a5ua2 |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.7 — C2 domain-like |
| 超家族 Superfamily superfamily | b.7.1 — C2 domain (Calcium/lipid-binding domain, CaLB) |
| 家族 Family family | b.7.1.1 — PLC-like (P variant) |
| 结构域编号 domain_id | d2a5ua3 |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.118 — alpha-alpha superhelix |
| 超家族 Superfamily superfamily | a.118.1 — ARM repeat |
| 家族 Family family | a.118.1.6 — Phoshoinositide 3-kinase (PI3K) helical domain |
| 结构域编号 domain_id | d2a5ua4 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.144 — Protein kinase-like (PK-like) |
| 超家族 Superfamily superfamily | d.144.1 — Protein kinase-like (PK-like) |
| 家族 Family family | d.144.1.4 — Phoshoinositide 3-kinase (PI3K), catalytic domain |
CATH v4.4 (5 domains)
| 结构域编号 domain_id | 2a5uA01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 10 — Roll |
| 拓扑 Topology topology | 20 — Ubiquitin-like (UB roll) |
| 同源超家族 H-superfamily homologous superfamily | 90 — Phosphatidylinositol 3-kinase Catalytic Subunit; Chain A, domain 1 |
| 结构域编号 domain_id | 2a5uA02 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 60 — Sandwich |
| 拓扑 Topology topology | 40 — Immunoglobulin-like |
| 同源超家族 H-superfamily homologous superfamily | 150 — C2 domain |
| 结构域编号 domain_id | 2a5uA03 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 25 — Alpha Horseshoe |
| 拓扑 Topology topology | 40 — Serine Threonine Protein Phosphatase 5, Tetratricopeptide repeat |
| 同源超家族 H-superfamily homologous superfamily | 70 — Phosphatidylinositol 3-kinase, accessory domain (PIK) |
| 结构域编号 domain_id | 2a5uA04 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 30 — 2-Layer Sandwich |
| 拓扑 Topology topology | 1010 — Phosphatidylinositol 3-kinase Catalytic Subunit; Chain A, domain 4 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Phosphatidylinositol 3-kinase Catalytic Subunit; Chain A, domain 4 |
| 结构域编号 domain_id | 2a5uA05 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 1070 — Phosphatidylinositol 3-kinase Catalytic Subunit; Chain A, Domain 5 |
| 同源超家族 H-superfamily homologous superfamily | 11 — Phosphatidylinositol 3-/4-kinase, catalytic domain |