8tph

Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease

Method: X-RAY DIFFRACTION D_max: 61.4 Å Quality: REASONABLE

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

下载 Download SAXS (.dat) P(r) (.pr.out) CIF

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	8tph
沉积日期 deposition_date	2023-08-04
结构标题 title	Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease
关键词 keywords	Non-Peptidic Inhibitors, Inhibitors, SARS-CoV-2, Main Protease, Mpro, VIRAL PROTEIN, VIRAL PROTEIN-INHIBITOR complex; VIRAL PROTEIN/INHIBITOR
实验方法 method	X-RAY DIFFRACTION

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

回转半径 Rg (Guinier) rg_guinier	22.51 Å
回转半径 Rg (电子) rg_electron	21.75 Å
零角强度 I(0) i0	20167900.00
分子量 molecular_weight	34099.0 kDa
排除体积 excluded_volume	42612 Å³
包络体积 envelope_volume	50083 Å³
水化壳体积 shell_volume	20086 Å³
包络直径 envelope_diameter	78.6 Å
壳层 Rg shell_rg	27.61 Å
包络 Rg envelope_rg	21.99 Å
形状 Rg shape_rg	21.73 Å
总 Rg total_rg	22.57 Å
总原子数 total_atoms	2391
残基数 n_residues	305
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/Å³
壳层衬度 contrast_shell	0.0300 e/Å³
CRYSOL 版本 crysol_version	4.1.3

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

最大尺寸 Dmax dmax	61.4 Å
Rg (实空间) rg_real	21.67 Å
Rg 误差 (实空间) rg_real_error	0.11 Å
I(0) (实空间) i0_real	1.9320e+07
I(0) 误差 (实空间) i0_real_error	1.9220e+05
Rg (倒空间) rg_reciprocal	22.60 Å
I(0) (倒空间) i0_reciprocal	20170000.0000
解质量估计 total_estimate	0.6790
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	23.2 Å
偏度 Skewness skewness	0.402
峰度 Kurtosis kurtosis	-0.456
角度范围 angular_range	— – 0.3550 Å⁻¹
当前正则化参数 α current_alpha	3.6830
最高正则化参数 α highest_alpha	7243000.0000
实空间数据点数 n_real_points	67
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.964; Stabil: 0.981; Sysdev: 0.000; Positv: 1.000; Valcen: 0.992; Smooth: 0.000

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

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5. 实体与聚合体信息 (3)

Entity 1 polymer

描述 description	Non-structural protein 7
分子量 formula_weight	33697.4 kDa
来源方法 src_method	man
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A
原子数 atom_count	2615

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF

来源 Source

来源生物 organism	Severe acute respiratory syndrome coronavirus 2
通用名 common_name	2019-nCoV, SARS-CoV-2
NCBI 分类编号 ncbi_taxonomy_id	2697049
宿主生物 host_organism	Escherichia coli

Entity 2 non-polymer

描述 description	(3R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxybutanamide
分子量 formula_weight	451.6 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 3 water

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	206

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7. 引用文献 (1)

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晶胞边长 a length_a	114.647 Å
晶胞边长 b length_b	53.338 Å
晶胞边长 c length_c	45.089 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	102.08 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	4

空间群 space_group	C 1 2 1
空间群编号 int_tables_number	5
晶系 crystal_system	—

分辨率 resolution	1.520 Å
最低分辨率 resolution_low	27.442 Å
R 因子 r_factor	0.1768
R_work r_work	0.1754
R_free r_free	0.2057

fit	/app/data/saxs_computation/tp/8tph/8tph.fit
pddf	/app/data/pr_computation/tp/8tph/8tph.pr.out
profile	/app/data/saxs_computation/tp/8tph/8tph.dat

Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease

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

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

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

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

晶胞参数 Unit Cell

对称性 Symmetry

精修参数 Refinement

衍射实验 Diffraction