2bxa

Human serum albumin complexed with 3-carboxy-4-methyl-5-propyl-2- furanpropanoic acid (CMPF)

Method: X-RAY DIFFRACTION D_max: 161.1 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	2bxa
沉积日期 deposition_date	2005-07-26
结构标题 title	Human serum albumin complexed with 3-carboxy-4-methyl-5-propyl-2- furanpropanoic acid (CMPF)
关键词 keywords	;TRANSPORT PROTEIN, ALBUMIN, CARRIER PROTEIN, LIPID-BINDING, METAL-BINDING, DRUG-BINDING, 3-CARBOXY-4-METHYL-5-PROPYL-2- FURANPROPANOIC ACID (CMPF) ;; 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	48.77 Å
回转半径 Rg (电子) rg_electron	48.99 Å
零角强度 I(0) i0	228533000.00
分子量 molecular_weight	123640.0 kDa
排除体积 excluded_volume	153820 Å³
包络体积 envelope_volume	235640 Å³
水化壳体积 shell_volume	40552 Å³
包络直径 envelope_diameter	155.3 Å
壳层 Rg shell_rg	52.16 Å
包络 Rg envelope_rg	47.40 Å
形状 Rg shape_rg	48.99 Å
总 Rg total_rg	49.12 Å
总原子数 total_atoms	8664
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	161.1 Å
Rg (实空间) rg_real	49.21 Å
Rg 误差 (实空间) rg_real_error	1.82 Å
I(0) (实空间) i0_real	2.2850e+08
I(0) 误差 (实空间) i0_real_error	4.4340e+06
Rg (倒空间) rg_reciprocal	48.77 Å
I(0) (倒空间) i0_reciprocal	228400000.0000
解质量估计 total_estimate	0.7409
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	35.2 Å
偏度 Skewness skewness	0.262
峰度 Kurtosis kurtosis	-1.040
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	17190000.0000
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: 0.439; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.569; Smooth: 0.743

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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	8664

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	3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC
分子量 formula_weight	240.3 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

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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	d2bxaa1
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	d2bxaa2
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	d2bxaa3
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	d2bxab1
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	d2bxab2
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	d2bxab3
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	2bxaA01
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	2bxaA02
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	2bxaA03
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	2bxaA04
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	2bxaA05
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	2bxaA06
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	2bxaB01
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	2bxaB02
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	2bxaB03
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	2bxaB04
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	2bxaB05
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	2bxaB06
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	54.980 Å
晶胞边长 b length_b	55.430 Å
晶胞边长 c length_c	119.970 Å
晶胞夹角 α angle_alpha	81.01 °
晶胞夹角 β angle_beta	90.88 °
晶胞夹角 γ angle_gamma	64.58 °
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	2.350 Å
最低分辨率 resolution_low	49.200 Å
R 因子 r_factor	0.2300
R_work r_work	0.2300
R_free r_free	—

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

Human serum albumin complexed with 3-carboxy-4-methyl-5-propyl-2- furanpropanoic acid (CMPF)

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