;Crystal Structure of Kirsten Rat Sarcoma G12C Complexed with GDP and Covalently Bound to an Adduct of (2S)-1-{4-[(7P)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl}-2-fluoro-3-(1,3-thiazol-2-yl)propan-1-one ;

条目编号 entry_id	9nzn
沉积日期 deposition_date	2025-04-01
结构标题 title	;Crystal Structure of Kirsten Rat Sarcoma G12C Complexed with GDP and Covalently Bound to an Adduct of (2S)-1-{4-[(7P)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl}-2-fluoro-3-(1,3-thiazol-2-yl)propan-1-one ;
关键词 keywords	KRAS, GTPASE, INHIBITOR, HYDROLASE, HYDROLASE-HYDROLASE INHIBITOR complex; HYDROLASE/HYDROLASE INHIBITOR
实验方法 method	X-RAY DIFFRACTION

回转半径 Rg (Guinier) rg_guinier	16.50 Å
回转半径 Rg (电子) rg_electron	15.13 Å
零角强度 I(0) i0	8067820.00
分子量 molecular_weight	20377.0 kDa
排除体积 excluded_volume	25231 ų
包络体积 envelope_volume	27372 ų
水化壳体积 shell_volume	15014 ų
包络直径 envelope_diameter	48.0 Å
壳层 Rg shell_rg	21.37 Å
包络 Rg envelope_rg	15.37 Å
形状 Rg shape_rg	15.09 Å
总 Rg total_rg	16.29 Å
总原子数 total_atoms	2810
残基数 n_residues	169
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

最大尺寸 Dmax dmax	49.1 Å
Rg (实空间) rg_real	16.34 Å
Rg 误差 (实空间) rg_real_error	0.25 Å
I(0) (实空间) i0_real	8.0680e+06
I(0) 误差 (实空间) i0_real_error	9.0070e+04
Rg (倒空间) rg_reciprocal	16.36 Å
I(0) (倒空间) i0_reciprocal	8068000.0000
解质量估计 total_estimate	0.9050
解质量评级 solution_quality	EXCELLENT a EXCELLENT solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	21.7 Å
偏度 Skewness skewness	0.006
峰度 Kurtosis kurtosis	-0.518
角度范围 angular_range	— – 0.4800 Å−1
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	1471000.0000
实空间数据点数 n_real_points	78
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.930; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.973; Smooth: 0.999

晶胞参数 Unit Cell

晶胞边长 a length_a	40.095 Å
晶胞边长 b length_b	50.928 Å
晶胞边长 c length_c	90.182 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	90.00 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	4

对称性 Symmetry

空间群 space_group	P 21 21 21
空间群编号 int_tables_number	19
晶系 crystal_system	—

精修参数 Refinement

分辨率 resolution	1.504 Å
最低分辨率 resolution_low	17.480 Å
R 因子 r_factor	0.2064
R_work r_work	0.2055
R_free r_free	0.2242

衍射实验 Diffraction

实验温度 temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/nz/9nzn/pr_distribution.json
• pr_output /app/data/pr_computation/nz/9nzn/9nzn.pr.out
• pr_plot /app/data/visualization/pr_computation/nz/9nzn/9nzn_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/nz/9nzn/9nzn.dat
• saxs_fit /app/data/saxs_computation/nz/9nzn/9nzn.fit
• saxs_log /app/data/saxs_computation/nz/9nzn/9nzn.log
• saxs_plot /app/data/visualization/saxs_computation/nz/9nzn/9nzn_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/nz/9nzn/9nzn.fit
pddf	/app/data/pr_computation/nz/9nzn/9nzn.pr.out
profile	/app/data/saxs_computation/nz/9nzn/9nzn.dat