SAXSdb — 9lga

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	9lga
沉积日期 deposition_date	2025-01-10
结构标题 title	bovine ABCC1 bound to verapamil and GSH
关键词 keywords	ABC transporter, inward-open ABCC1, verapamil, GSH, PROTEIN TRANSPORT; PROTEIN TRANSPORT
实验方法 method	ELECTRON MICROSCOPY

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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	40.27 Å
回转半径 Rg (电子) rg_electron	40.30 Å
零角强度 I(0) i0	301300000.00
分子量 molecular_weight	150940.0 kDa
排除体积 excluded_volume	192870 Å³
包络体积 envelope_volume	253880 Å³
水化壳体积 shell_volume	54126 Å³
包络直径 envelope_diameter	143.9 Å
壳层 Rg shell_rg	44.13 Å
包络 Rg envelope_rg	40.07 Å
形状 Rg shape_rg	40.34 Å
总 Rg total_rg	40.40 Å
总原子数 total_atoms	10638
残基数 n_residues	1333
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	137.1 Å
Rg (实空间) rg_real	40.37 Å
Rg 误差 (实空间) rg_real_error	1.12 Å
I(0) (实空间) i0_real	3.0130e+08
I(0) 误差 (实空间) i0_real_error	5.1580e+06
Rg (倒空间) rg_reciprocal	40.27 Å
I(0) (倒空间) i0_reciprocal	301300000.0000
解质量估计 total_estimate	0.8698
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	45.7 Å
偏度 Skewness skewness	0.415
峰度 Kurtosis kurtosis	-0.320
角度范围 angular_range	— – 0.1950 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	34750000.0000
实空间数据点数 n_real_points	40
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.852; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.937; Smooth: 0.809

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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	Multidrug resistance-associated protein 1
分子量 formula_weight	175004.7 kDa
EC 编号 ec_number	7.6.2.2,7.6.2.3
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	10638

MALRDFCSVDGSDLFWEWNVTWNTSNPDFTKCFQNTVLVWVPCSYLWVCFPFYFLYLSHHDRGYIQMTHLNKAKTALGFLLWIVCWADLFYSFWERSMGKLLAPVFLVSPTLLGITMLLATFLIQIERRRGVQSSGIMLTFWLIALLCALAILRSKIMTALKEDARVDVFRDVTFYIYFSLVLIQLVLSCFSDRSPLFSETINDPNPCPESSASFLSRITFWWITGMMVQGYRQPLESTDLWSLNKEDTSEQVVPVLVKNWKKECAKSRKQPVKIVYSSKDPAKPKGSSKVDVNEEAEALIVKCPQKERDPSLFKVLYKTFGPYFLMSFLFKAVHDLMMFAGPEILKLLINFVNDKKAPEWQGYFYTALLFISACLQTLVLHQYFHICFVSGMRIKTAVIGAVYRKALVITNAARKSSTVGEIVNLMSVDAQRFMDLATYINMIWSAPLQVILALYLLWLNLGPSVLAGVAVMVLMVPLNAVMAMKTKTYQVAHMKSKDNRIKLMNEILNGIKVLKLYAWELAFKDKVLAIRQEELKVLKKSAYLAAVGTFTWVCTPFLVALSTFAVYVTVDENNILDAQKAFVSLALFNILRFPLNILPMVISSIVQASVSLKRLRVFLSHEDLDPDSIQRRPIKDAGATNSITVKNATFTWARNDPPTLHGITFSVPEGSLVAVVGQVGCGKSSLLSALLAEMDKVEGHVTVKGSVAYVPQQAWIQNISLRENILFGRQLQERYYKAVVEACALLPDLEILPSGDRTEIGEKGVNLSGGQKQRVSLARAVYCDSDVYLLDDPLSAVDAHVGKHIFENVIGPKGLLKNKTRLLVTHAISYLPQMDVIIVMSGGKISEMGSYQELLARDGAFAEFLRTYASAEQEQGQPEDGLAGVGGPGKEVKQMENGMLVTDTAGKQMQRQLSSSSSYSRDVSQHHTSTAELRKPGPTEETWKLVEADKAQTGQVKLSVYWDYMKAIGLFISFLSIFLFLCNHVASLVSNYWLSLWTDDPIVNGTQEHTQVRLSVYGALGISQGITVFGYSMAVSIGGIFASRRLHLDLLHNVLRSPISFFERTPSGNLVNRFSKELDTVDSMIPQVIKMFMGSLFNVIGACIIILLATPMAAVIIPPLGLIYFFVQRFYVASSRQLKRLESVSRSPVYSHFNETLLGVSVIRAFEEQERFIRQSDLKVDENQKAYYPSIVANRWLAVRLECVGNCIVLFASLFAVISRHSLSAGLVGLSVSYSLQVTTYLNWLVRMSSEMETNIVAVERLKEYSETEKEAPWQIQDMAPPKDWPQVGRVEFRDYGLRYREDLDLVLKHINVTIDGGEKVGIVGRTGAGKSSLTLGLFRIKESAEGEIIIDDINIAKIGLHDLRFKITIIPQDPVLFSGSLRMNLDPFSQYSDEEVWTSLELAHLKGFVSALPDKLNHECAEGGENLSVGQRQLVCLARALLRKTKILVLDEATAAVDLETDDLIQSTIRTQFDDCTVLTIAHRLNTIMDYTRVIVLDKGEIQEWGSPSDLLQQRGLFYSMAKDSGLVKLGSENLYFQGGSGGSGHHHHHHHHHHH

来源 Source

来源生物 organism	Bos taurus
通用名 common_name	domestic cattle
NCBI 分类编号 ncbi_taxonomy_id	9913
宿主生物 host_organism	Spodoptera frugiperda

Entity 2 non-polymer

描述 description	(2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
分子量 formula_weight	454.6 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 3 non-polymer

描述 description	Glutathione
分子量 formula_weight	307.3 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

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7. 引用文献 (1)

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晶胞边长 a length_a	1.000 Å
晶胞边长 b length_b	1.000 Å
晶胞边长 c length_c	1.000 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	—

空间群 space_group	P 1
空间群编号 int_tables_number	1
晶系 crystal_system	—

分辨率 resolution	3.36 Å
分辨率测定方法 resolution_method	—
颗粒数 num_particles	150502

fit	/app/data/saxs_computation/lg/9lga/9lga.fit
pddf	/app/data/pr_computation/lg/9lga/9lga.pr.out
profile	/app/data/saxs_computation/lg/9lga/9lga.dat

bovine ABCC1 bound to verapamil and GSH

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

冷冻电镜 EM 3D