2gpl

TMC-95 based biphenyl-ether macrocycles: specific proteasome inhibitors

Method: X-RAY DIFFRACTION Dmax: 175.2 Å Quality: REASONABLE

SAXS 散射曲线 SAXS Profile

SAXS profile for 2gpl

P(r) 距离分布 P(r) Distribution

P(r) distribution for 2gpl
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1. 结构基本信息 1. Structure Basics

条目编号 entry_id2gpl
沉积日期 deposition_date2006-04-18
结构标题 titleTMC-95 based biphenyl-ether macrocycles: specific proteasome inhibitors
关键词 keywordsProteasomal subunit fold represents an antiparallel beta-sheet flanked by helices; Ntn-Hydrolase, HYDROLASE; HYDROLASE
实验方法 methodX-RAY DIFFRACTION

2. SAXS 参数 (CRYSOL 理论计算) 2. SAXS Parameters (CRYSOL)

回转半径 Rg (Guinier) rg_guinier60.44
回转半径 Rg (电子) rg_electron59.97
零角强度 I(0) i06877950000.00
分子量 molecular_weight704600.0 kDa
排除体积 excluded_volume883390 ų
包络体积 envelope_volume1257800 ų
水化壳体积 shell_volume168730 ų
包络直径 envelope_diameter197.5
壳层 Rg shell_rg67.89
包络 Rg envelope_rg57.70
形状 Rg shape_rg59.95
总 Rg total_rg60.19
总原子数 total_atoms49644
残基数 n_residues6164
球谐函数阶数 n_harmonics20
q 范围 q_range— – 0.5000 −1
数据点数 n_points101
壳层类型 shell_typedirectional
溶剂电子密度 solvent_density0.3340 e/ų
壳层衬度 contrast_shell0.0300 e/ų
CRYSOL 版本 crysol_version4.1.3

3. P(r) 距离分布 (GNOM 反演) 3. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax175.2
Rg (实空间) rg_real60.15
Rg 误差 (实空间) rg_real_error1.05
I(0) (实空间) i0_real6.8780e+09
I(0) 误差 (实空间) i0_real_error1.1880e+08
Rg (倒空间) rg_reciprocal60.66
I(0) (倒空间) i0_reciprocal6883000000.0000
解质量估计 total_estimate0.6066
解质量评级 solution_quality REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks2
主峰位置 r_peak_primary80.9
偏度 Skewness skewness0.206
峰度 Kurtosis kurtosis-0.415
角度范围 angular_range— – 0.1300 −1
当前正则化参数 α current_alpha0.0000
最高正则化参数 α highest_alpha1061000000.0000
实空间数据点数 n_real_points27
GNOM 版本 gnom_version4.1.3
质量判据 quality_criteria AN1: 0.000; Oscil: 0.938; Stabil: 1.000; Sysdev: 0.025; Positv: 1.000; Valcen: 0.986; Smooth: 0.007

4. 晶体学与实验 4. Crystallography & Experiment

5. 实体与聚合体信息 (16)

6. 折叠分类 (SCOP + CATH) 56 domains

SCOP 2.08 (28 domains)

结构域编号 domain_idd2gpl1_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gpl2_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gpla_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gplb_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gplc_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gpld_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gple_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gplf_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gplg_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gplh_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gpli_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gplj_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gplk_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gpll_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gplm_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gpln_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gplo_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gplp_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gplq_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gplr_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gpls_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gplt_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gplu_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gplv_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gplw_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gplx_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gply_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits
结构域编号 domain_idd2gplz_
类 Class classd — Alpha and beta proteins (a+b)
折叠类型 Fold foldd.153 — Ntn hydrolase-like
超家族 Superfamily superfamilyd.153.1 — N-terminal nucleophile aminohydrolases (Ntn hydrolases)
家族 Family familyd.153.1.4 — Proteasome subunits

CATH v4.4 (28 domains)

结构域编号 domain_id2gpl100
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gpl200
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplA00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplB00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplC00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplD00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplE00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplF00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplG00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplH00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplI00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplJ00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplK00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplL00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplM00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplN00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplO00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplP00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplQ00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplR00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplS00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplT00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplU00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplV00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplW00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplX00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplY00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain
结构域编号 domain_id2gplZ00
类 Class class3 — Alpha Beta
架构 Architecture architecture60 — 4-Layer Sandwich
拓扑 Topology topology20 — Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1
同源超家族 H-superfamily homologous superfamily10 — Aminohydrolase, N-terminal nucleophile (Ntn) domain

7. 引用文献 (1)

8. 文件与曲线 (10)