2bub
Crystal Structure Of Human Dipeptidyl Peptidase IV (CD26) in Complex with a Reversed Amide Inhibitor
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 | 2bub |
| 沉积日期 deposition_date | 2005-06-09 |
| 结构标题 title | Crystal Structure Of Human Dipeptidyl Peptidase IV (CD26) in Complex with a Reversed Amide Inhibitor |
| 关键词 keywords | ;HYDROLASE/INHIBITOR, COMPLEX (HYDROLASE-INHIBITOR), DPP-IV, DIABETES MELLITUS, DRUG DESIGN, HYDROLASE, SERINE PROTEASE, AMINOPEPTIDASE, GLYCOPROTEIN, PROTEASE, SIGNAL-ANCHOR, TRANSMEMBRANE, COMPLEX, HYDROLASE-INHIBITOR complex ;; 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 | 39.43 Å |
| 回转半径 Rg (电子) rg_electron | 39.08 Å |
| 零角强度 I(0) i0 | 427532000.00 |
| 分子量 molecular_weight | 171090.0 kDa |
| 排除体积 excluded_volume | 214300 ų |
| 包络体积 envelope_volume | 282620 ų |
| 水化壳体积 shell_volume | 59408 ų |
| 包络直径 envelope_diameter | 131.4 Å |
| 壳层 Rg shell_rg | 45.67 Å |
| 包络 Rg envelope_rg | 38.87 Å |
| 形状 Rg shape_rg | 39.04 Å |
| 总 Rg total_rg | 39.59 Å |
| 总原子数 total_atoms | 12094 |
| 残基数 n_residues | 1456 |
| 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 | 129.1 Å |
| Rg (实空间) rg_real | 39.48 Å |
| Rg 误差 (实空间) rg_real_error | 1.22 Å |
| I(0) (实空间) i0_real | 4.2750e+08 |
| I(0) 误差 (实空间) i0_real_error | 7.5640e+06 |
| Rg (倒空间) rg_reciprocal | 39.46 Å |
| I(0) (倒空间) i0_reciprocal | 427500000.0000 |
| 解质量估计 total_estimate | 0.8795 |
| 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 | 42.0 Å |
| 偏度 Skewness skewness | 0.357 |
| 峰度 Kurtosis kurtosis | -0.517 |
| 角度范围 angular_range | — – 0.2000 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 53140000.0000 |
| 实空间数据点数 n_real_points | 41 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.849; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.994; Smooth: 0.889 |
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) 8 domains
SCOP 2.08 (4 domains)
| 结构域编号 domain_id | d2buba1 |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.70 — 8-bladed beta-propeller |
| 超家族 Superfamily superfamily | b.70.3 — DPP6 N-terminal domain-like |
| 家族 Family family | b.70.3.1 — DPP6 N-terminal domain-like |
| 结构域编号 domain_id | d2buba2 |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.69 — alpha/beta-Hydrolases |
| 超家族 Superfamily superfamily | c.69.1 — alpha/beta-Hydrolases |
| 家族 Family family | c.69.1.24 — DPP6 catalytic domain-like |
| 结构域编号 domain_id | d2bubb1 |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.70 — 8-bladed beta-propeller |
| 超家族 Superfamily superfamily | b.70.3 — DPP6 N-terminal domain-like |
| 家族 Family family | b.70.3.1 — DPP6 N-terminal domain-like |
| 结构域编号 domain_id | d2bubb2 |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.69 — alpha/beta-Hydrolases |
| 超家族 Superfamily superfamily | c.69.1 — alpha/beta-Hydrolases |
| 家族 Family family | c.69.1.24 — DPP6 catalytic domain-like |
CATH v4.4 (4 domains)
| 结构域编号 domain_id | 2bubA01 |
| 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 | 1820 — Alpha/Beta hydrolase fold, catalytic domain |
| 结构域编号 domain_id | 2bubA02 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 140 — 8 Propeller |
| 拓扑 Topology topology | 10 — Methanol Dehydrogenase; Chain A |
| 同源超家族 H-superfamily homologous superfamily | 30 — Dipeptidylpeptidase IV, N-terminal domain |
| 结构域编号 domain_id | 2bubB01 |
| 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 | 1820 — Alpha/Beta hydrolase fold, catalytic domain |
| 结构域编号 domain_id | 2bubB02 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 140 — 8 Propeller |
| 拓扑 Topology topology | 10 — Methanol Dehydrogenase; Chain A |
| 同源超家族 H-superfamily homologous superfamily | 30 — Dipeptidylpeptidase IV, N-terminal domain |