2bxe

Human serum albumin complexed with diflunisal

Method: X-RAY DIFFRACTION D_max: 144.2 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	2bxe
沉积日期 deposition_date	2005-07-26
结构标题 title	Human serum albumin complexed with diflunisal
关键词 keywords	TRANSPORT PROTEIN, CARRIER PROTEIN, LIPID-BINDING, METAL-BINDING, DRUG-BINDING; TRANSPORT PROTEIN
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	49.08 Å
回转半径 Rg (电子) rg_electron	49.31 Å
零角强度 I(0) i0	231322000.00
分子量 molecular_weight	124270.0 kDa
排除体积 excluded_volume	154440 Å³
包络体积 envelope_volume	235680 Å³
水化壳体积 shell_volume	40373 Å³
包络直径 envelope_diameter	154.4 Å
壳层 Rg shell_rg	52.33 Å
包络 Rg envelope_rg	47.51 Å
形状 Rg shape_rg	49.31 Å
总 Rg total_rg	49.43 Å
总原子数 total_atoms	8710
残基数 n_residues	1135
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	144.2 Å
Rg (实空间) rg_real	49.53 Å
Rg 误差 (实空间) rg_real_error	1.47 Å
I(0) (实空间) i0_real	2.3130e+08
I(0) 误差 (实空间) i0_real_error	4.2850e+06
Rg (倒空间) rg_reciprocal	49.08 Å
I(0) (倒空间) i0_reciprocal	231200000.0000
解质量估计 total_estimate	0.7366
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	3
主峰位置 r_peak_primary	36.1 Å
偏度 Skewness skewness	0.259
峰度 Kurtosis kurtosis	-1.054
角度范围 angular_range	— – 0.1600 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	16190000.0000
实空间数据点数 n_real_points	33
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.649; Stabil: 0.994; Sysdev: 1.000; Positv: 1.000; Valcen: 0.643; 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 (2)

Entity 1 polymer

描述 description	SERUM ALBUMIN
分子量 formula_weight	66571.2 kDa
来源方法 src_method	man
拷贝数 entity_count	2

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B
原子数 atom_count	8710

DAHKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECFLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCKNYAEAKDVFLGMFLYEYARRHPDYSVVLLLRLAKTYETTLEKCCAAADPHECYAKVFDEFKPLVEEPQNLIKQNCELFEQLGEYKFQNALLVRYTKKVPQVSTPTLVEVSRNLGKVGSKCCKHPEAKRMPCAEDYLSVVLNQLCVLHEKTPVSDRVTKCCTESLVNRRPCFSALEVDETYVPKEFNAETFTFHADICTLSEKERQIKKQTALVELVKHKPKATKEQLKAVMDDFAAFVEKCCKADDKETCFAEEGKKLVAASQAALGL

来源 Source

来源生物 organism	HOMO SAPIENS
通用名 common_name	HUMAN
NCBI 分类编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	PICHIA PASTORIS

Entity 2 non-polymer

描述 description	5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID
分子量 formula_weight	250.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	6

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6. 折叠分类 (SCOP + CATH) 18 domains

SCOP 2.08 (6 domains)

结构域编号 domain_id	d2bxea1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.126 — Serum albumin-like
超家族 Superfamily superfamily	a.126.1 — Serum albumin-like
家族 Family family	a.126.1.1 — Serum albumin-like

结构域编号 domain_id	d2bxea2
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.126 — Serum albumin-like
超家族 Superfamily superfamily	a.126.1 — Serum albumin-like
家族 Family family	a.126.1.1 — Serum albumin-like

结构域编号 domain_id	d2bxea3
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.126 — Serum albumin-like
超家族 Superfamily superfamily	a.126.1 — Serum albumin-like
家族 Family family	a.126.1.1 — Serum albumin-like

结构域编号 domain_id	d2bxeb1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.126 — Serum albumin-like
超家族 Superfamily superfamily	a.126.1 — Serum albumin-like
家族 Family family	a.126.1.1 — Serum albumin-like

结构域编号 domain_id	d2bxeb2
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.126 — Serum albumin-like
超家族 Superfamily superfamily	a.126.1 — Serum albumin-like
家族 Family family	a.126.1.1 — Serum albumin-like

结构域编号 domain_id	d2bxeb3
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.126 — Serum albumin-like
超家族 Superfamily superfamily	a.126.1 — Serum albumin-like
家族 Family family	a.126.1.1 — Serum albumin-like

CATH v4.4 (12 domains)

结构域编号 domain_id	2bxeA01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	246 — Serum Albumin; Chain A, Domain 1
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	2bxeA02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	246 — Serum Albumin; Chain A, Domain 1
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	2bxeA03
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	246 — Serum Albumin; Chain A, Domain 1
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	2bxeA04
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	246 — Serum Albumin; Chain A, Domain 1
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	2bxeA05
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	246 — Serum Albumin; Chain A, Domain 1
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	2bxeA06
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	246 — Serum Albumin; Chain A, Domain 1
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	2bxeB01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	246 — Serum Albumin; Chain A, Domain 1
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	2bxeB02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	246 — Serum Albumin; Chain A, Domain 1
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	2bxeB03
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	246 — Serum Albumin; Chain A, Domain 1
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	2bxeB04
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	246 — Serum Albumin; Chain A, Domain 1
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	2bxeB05
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	246 — Serum Albumin; Chain A, Domain 1
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	2bxeB06
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	246 — Serum Albumin; Chain A, Domain 1
同源超家族 H-superfamily homologous superfamily	10 —

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7. 引用文献 (1)

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晶胞边长 a length_a	55.410 Å
晶胞边长 b length_b	55.530 Å
晶胞边长 c length_c	120.520 Å
晶胞夹角 α angle_alpha	81.54 °
晶胞夹角 β angle_beta	90.09 °
晶胞夹角 γ angle_gamma	65.93 °
晶胞分子数 Z z_pdb	2

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

分辨率 resolution	2.950 Å
最低分辨率 resolution_low	38.220 Å
R 因子 r_factor	0.2260
R_work r_work	0.2260
R_free r_free	0.2700

fit	/app/data/saxs_computation/bx/2bxe/2bxe.fit
pddf	/app/data/pr_computation/bx/2bxe/2bxe.pr.out
profile	/app/data/saxs_computation/bx/2bxe/2bxe.dat

Human serum albumin complexed with diflunisal

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