1fkj

ATOMIC STRUCTURE OF FKBP12-FK506, AN IMMUNOPHILIN IMMUNOSUPPRESSANT COMPLEX

Method: X-RAY DIFFRACTION D_max: 48.5 Å Quality: GOOD

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

▼

1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1fkj
沉积日期 deposition_date	1995-08-18
结构标题 title	ATOMIC STRUCTURE OF FKBP12-FK506, AN IMMUNOPHILIN IMMUNOSUPPRESSANT COMPLEX
关键词 keywords	FK506 BINDING PROTEIN, FKBP12, CIS-TRANS PROLYL-ISOMERASE, ROTAMASE; ROTAMASE
实验方法 method	X-RAY DIFFRACTION

▼

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

回转半径 Rg (Guinier) rg_guinier	14.59 Å
回转半径 Rg (电子) rg_electron	13.19 Å
零角强度 I(0) i0	3051590.00
分子量 molecular_weight	12625.0 kDa
排除体积 excluded_volume	15999 Å³
包络体积 envelope_volume	17501 Å³
水化壳体积 shell_volume	11359 Å³
包络直径 envelope_diameter	46.8 Å
壳层 Rg shell_rg	18.86 Å
包络 Rg envelope_rg	13.45 Å
形状 Rg shape_rg	13.16 Å
总 Rg total_rg	14.53 Å
总原子数 total_atoms	889
残基数 n_residues	107
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

▼

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

最大尺寸 Dmax dmax	48.5 Å
Rg (实空间) rg_real	14.50 Å
Rg 误差 (实空间) rg_real_error	0.33 Å
I(0) (实空间) i0_real	3.0520e+06
I(0) 误差 (实空间) i0_real_error	3.5520e+04
Rg (倒空间) rg_reciprocal	14.51 Å
I(0) (倒空间) i0_reciprocal	3052000.0000
解质量估计 total_estimate	0.8732
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	19.6 Å
偏度 Skewness skewness	0.129
峰度 Kurtosis kurtosis	-0.305
角度范围 angular_range	— – 0.5000 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	565800.0000
实空间数据点数 n_real_points	80
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.787; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.988

▶

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

▶

5. 实体与聚合体信息 (3)

Entity 1 polymer

描述 description	FK506 BINDING PROTEIN
分子量 formula_weight	11836.5 kDa
EC 编号 ec_number	5.2.1.8
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	986

GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE

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	Escherichia coli

Entity 2 non-polymer

描述 description	8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN
分子量 formula_weight	804.0 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	97

▼

6. 折叠分类 (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

结构域编号 domain_id	d1fkja_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.26 — FKBP-like
超家族 Superfamily superfamily	d.26.1 — FKBP-like
家族 Family family	d.26.1.1 — FKBP immunophilin/proline isomerase

CATH v4.4 (1 domains)

结构域编号 domain_id	1fkjA00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	50 — Chitinase A; domain 3
同源超家族 H-superfamily homologous superfamily	40 —

▶

7. 引用文献 (7)

;Comparative X-ray structures of the major binding protein for the immunosuppressant FK506 (tacrolimus) in unliganded form and in complex with FK506 and rapamycin. ;

Acta Crystallogr.,Sect.D (1995)

PMID: 15299838 · DOI: 10.1107/S0907444994014514 PRIMARY

X-Ray Structure of Calcineurin Inhibited by the Immunophilin-Immunosuppressant Fkbp12-Fk506 Complex

Cell(Cambridge,Mass.) (1995)

Improved Calcineurin Inhibition by Yeast Fkbp12-Drug Complexes. Crystallographic and Functional Analysis

J.Biol.Chem. (1993)

Fk-506-Binding Protein: Three-Dimensional Structure of the Complex with the Antagonist L-685,818

J.Mol.Biol. (1993)

Atomic Structures of Human Immunophilin Fkbp-12 Complexes with Fk506 and Rapamycin

J.Mol.Biol. (1993)

Atomic Structure of the Rapamycin Human Immunophilin Fkbp-12 Complex

J.Am.Chem.Soc. (1991)

Atomic Structure of Fkbp-Fk506, an Immunophilin-Immunosuppressant Complex

Science (1991)

▶

晶胞边长 a length_a	58.100 Å
晶胞边长 b length_b	58.100 Å
晶胞边长 c length_c	55.700 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	8

空间群 space_group	P 42 21 2
空间群编号 int_tables_number	94
晶系 crystal_system	—

分辨率 resolution	1.700 Å
最低分辨率 resolution_low	7.000 Å
R 因子 r_factor	0.1620
R_work r_work	0.1620
R_free r_free	—

fit	/app/data/saxs_computation/fk/1fkj/1fkj.fit
pddf	/app/data/pr_computation/fk/1fkj/1fkj.pr.out
profile	/app/data/saxs_computation/fk/1fkj/1fkj.dat