1fkl

ATOMIC STRUCTURE OF FKBP12-RAPAYMYCIN, AN IMMUNOPHILIN-IMMUNOSUPPRESSANT COMPLEX

Method: X-RAY DIFFRACTION D_max: 47.5 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

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1fkl
沉积日期 deposition_date	1995-08-18
结构标题 title	ATOMIC STRUCTURE OF FKBP12-RAPAYMYCIN, AN IMMUNOPHILIN-IMMUNOSUPPRESSANT COMPLEX
关键词 keywords	FK506 BINDING PROTEIN, FKBP12, FKBP, CIS-TRANS PROLYL-ISOMERASE, ROTAMASE; ROTAMASE
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	14.61 Å
回转半径 Rg (电子) rg_electron	13.19 Å
零角强度 I(0) i0	3035590.00
分子量 molecular_weight	12694.0 kDa
排除体积 excluded_volume	16152 Å³
包络体积 envelope_volume	17599 Å³
水化壳体积 shell_volume	11393 Å³
包络直径 envelope_diameter	45.8 Å
壳层 Rg shell_rg	18.88 Å
包络 Rg envelope_rg	13.46 Å
形状 Rg shape_rg	13.16 Å
总 Rg total_rg	14.58 Å
总原子数 total_atoms	895
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

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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	47.5 Å
Rg (实空间) rg_real	14.51 Å
Rg 误差 (实空间) rg_real_error	0.31 Å
I(0) (实空间) i0_real	3.0360e+06
I(0) 误差 (实空间) i0_real_error	3.5020e+04
Rg (倒空间) rg_reciprocal	14.52 Å
I(0) (倒空间) i0_reciprocal	3036000.0000
解质量估计 total_estimate	0.8795
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	19.8 Å
偏度 Skewness skewness	0.107
峰度 Kurtosis kurtosis	-0.327
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	533400.0000
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: 0.817; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.981

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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)

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6. 折叠分类 (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

结构域编号 domain_id	d1fkla_
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	1fklA00
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 —

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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

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 Fkbp12 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)

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晶胞边长 a length_a	48.900 Å
晶胞边长 b length_b	49.500 Å
晶胞边长 c length_c	55.200 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

空间群 space_group	P 21 21 21
空间群编号 int_tables_number	19
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	0.1810
R_work r_work	0.1810
R_free r_free	—

描述 description	FK506 BINDING PROTEIN
分子量 formula_weight	11794.4 kDa
EC 编号 ec_number	5.2.1.8
来源方法 src_method	nat
拷贝数 entity_count	1

聚合体类型 type	polypeptide(L)
链编号 strand_id	A
原子数 atom_count	958

ATOMIC STRUCTURE OF FKBP12-RAPAYMYCIN, AN IMMUNOPHILIN-IMMUNOSUPPRESSANT COMPLEX

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

5. 实体与聚合体信息 (3)

Entity 1 polymer

聚合体 Polymer

Entity 2 non-polymer

Entity 3 water

6. 折叠分类 (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

CATH v4.4 (1 domains)

7. 引用文献 (7)

8. 文件与曲线 (10)

Files (7)

Curves (3)

描述 description	RAPAMYCIN IMMUNOSUPPRESSANT DRUG
分子量 formula_weight	914.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	63

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