2a5y

Structure of a CED-4/CED-9 complex

Method: X-RAY DIFFRACTION D_max: 109.1 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	2a5y
沉积日期 deposition_date	2005-07-01
结构标题 title	Structure of a CED-4/CED-9 complex
关键词 keywords	CED-4, CED-9, CED-3 activation, apoptosis; APOPTOSIS
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	33.33 Å
回转半径 Rg (电子) rg_electron	32.57 Å
零角强度 I(0) i0	225692000.00
分子量 molecular_weight	120890.0 kDa
排除体积 excluded_volume	151510 Å³
包络体积 envelope_volume	191820 Å³
水化壳体积 shell_volume	47872 Å³
包络直径 envelope_diameter	115.8 Å
壳层 Rg shell_rg	40.40 Å
包络 Rg envelope_rg	32.79 Å
形状 Rg shape_rg	32.59 Å
总 Rg total_rg	33.11 Å
总原子数 total_atoms	8470
残基数 n_residues	1047
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	109.1 Å
Rg (实空间) rg_real	33.24 Å
Rg 误差 (实空间) rg_real_error	0.72 Å
I(0) (实空间) i0_real	2.2570e+08
I(0) 误差 (实空间) i0_real_error	3.4780e+06
Rg (倒空间) rg_reciprocal	33.30 Å
I(0) (倒空间) i0_reciprocal	225700000.0000
解质量估计 total_estimate	0.8972
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	40.9 Å
偏度 Skewness skewness	0.235
峰度 Kurtosis kurtosis	-0.466
角度范围 angular_range	— – 0.2400 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	79160000.0000
实空间数据点数 n_real_points	49
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.893; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.980

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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 (5)

Entity 1 polymer

描述 description	Apoptosis regulator ced-9
分子量 formula_weight	23720.9 kDa
突变 mutation	C107S, C135S, C164S
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	8730

LPSPSRQASTRRMSIGESIDGKINDWEEPRLDIEGFVVDYFTHRIRQNGMEWFGAPGLPSGVQPEHEMMRVMGTIFEKKHAENFETFSEQLLAVPRISFSLYQDVVRTVGNAQTDQSPMSYGRLIGLISFGGFVAAKMMESVELQGQVRNLFVYTSLFIKTRIRNNWKEHNRSWDDFMTLGKQMKEDYERAEAEKVGRRKQNRR

来源 Source

来源生物 organism	Caenorhabditis elegans
NCBI 分类编号 ncbi_taxonomy_id	6239
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 polymer

描述 description	ced-4
分子量 formula_weight	62953.3 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	B,C

MLCEIECRALSTAHTRLIHDFEPRDALTYLEGKNIFTEDHSELISKMSTRLERIANFLRIYRRQASELGPLIDFFNYNNQSHLADFLEDYIDFAINEPDLLRPVVIAPQFSRQMLDRKLLLGNVPKQMTCYIREYHVDRVIKKLDEMCDLDSFFLFLHGRAGSGKSVIASQALSKSDQLIGINYDSIVWLKDSGTAPKSTFDLFTDILLMLKSEDDLLNFPSVEHVTSVVLKRMICNALIDRPNTLFVFDDVVQEETIRWAQELRLRCLVTTRDVEISNAASQTCEFIEVTSLEIDECYDFLEAYGMPMPVGEKEEDVLNKTIELSSGNPATLMMFFKSCEPKTFEKMAQLNNKLESRGLVGVECITPYSYKSLAMALQRCVEVLSDEDRSALAFAVVMPPGVDIPVKLWSCVIPVDICSNEEEQLDDEVADRLKRLSKRGALLSGKRMPVLTFKIDHIIHMFLKHVVDAQTIANGISILEQRLLEIGNNNVSVPERHIPSHFQKFRRSSASEMYPKTTEETVIRPEDFPKFMQLHQKFYDSLKNFACC

来源 Source

来源生物 organism	Caenorhabditis elegans
NCBI 分类编号 ncbi_taxonomy_id	6239
宿主生物 host_organism	Escherichia coli

Entity 3 non-polymer

描述 description	MAGNESIUM ION
分子量 formula_weight	24.3 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 4 non-polymer

描述 description	ADENOSINE-5'-TRIPHOSPHATE
分子量 formula_weight	507.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 5 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	260

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6. 折叠分类 (SCOP + CATH) 14 domains

SCOP 2.08 (6 domains)

结构域编号 domain_id	d2a5ya_
类 Class class	f — Membrane and cell surface proteins and peptides
折叠类型 Fold fold	f.1 — Toxins' membrane translocation domains
超家族 Superfamily superfamily	f.1.4 — Bcl-2 inhibitors of programmed cell death
家族 Family family	f.1.4.1 — Bcl-2 inhibitors of programmed cell death

结构域编号 domain_id	d2a5yb1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.4 — DNA/RNA-binding 3-helical bundle
超家族 Superfamily superfamily	a.4.5 — 'Winged helix' DNA-binding domain
家族 Family family	a.4.5.80 — CED-4 C-terminal domain-like

结构域编号 domain_id	d2a5yb2
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.77 — DEATH domain
超家族 Superfamily superfamily	a.77.1 — DEATH domain
家族 Family family	a.77.1.3 — Caspase recruitment domain, CARD

结构域编号 domain_id	d2a5yb3
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.37 — P-loop containing nucleoside triphosphate hydrolases
超家族 Superfamily superfamily	c.37.1 — P-loop containing nucleoside triphosphate hydrolases
家族 Family family	c.37.1.20 — Extended AAA-ATPase domain

结构域编号 domain_id	d2a5yc1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.37 — P-loop containing nucleoside triphosphate hydrolases
超家族 Superfamily superfamily	c.37.1 — P-loop containing nucleoside triphosphate hydrolases
家族 Family family	c.37.1.20 — Extended AAA-ATPase domain

结构域编号 domain_id	d2a5yc2
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.4 — DNA/RNA-binding 3-helical bundle
超家族 Superfamily superfamily	a.4.5 — 'Winged helix' DNA-binding domain
家族 Family family	a.4.5.80 — CED-4 C-terminal domain-like

CATH v4.4 (8 domains)

结构域编号 domain_id	2a5yA00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	437 — Apoptosis Regulator Bcl-x
同源超家族 H-superfamily homologous superfamily	10 — Blc2-like

结构域编号 domain_id	2a5yB01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	533 — Death Domain, Fas
同源超家族 H-superfamily homologous superfamily	10 — Death Domain, Fas

结构域编号 domain_id	2a5yB02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	300 — P-loop containing nucleotide triphosphate hydrolases

结构域编号 domain_id	2a5yB03
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	8 — Helicase, Ruva Protein; domain 3
同源超家族 H-superfamily homologous superfamily	490 — Ced-4 linker helical domain-like

结构域编号 domain_id	2a5yB04
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	10 — Arc Repressor Mutant, subunit A
同源超家族 H-superfamily homologous superfamily	10 — Winged helix-like DNA-binding domain superfamily/Winged helix DNA-binding domain

结构域编号 domain_id	2a5yC01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	300 — P-loop containing nucleotide triphosphate hydrolases

结构域编号 domain_id	2a5yC02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	8 — Helicase, Ruva Protein; domain 3
同源超家族 H-superfamily homologous superfamily	490 — Ced-4 linker helical domain-like

结构域编号 domain_id	2a5yC03
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	10 — Arc Repressor Mutant, subunit A
同源超家族 H-superfamily homologous superfamily	10 — Winged helix-like DNA-binding domain superfamily/Winged helix DNA-binding domain

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7. 引用文献 (1)

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晶胞边长 a length_a	128.898 Å
晶胞边长 b length_b	128.898 Å
晶胞边长 c length_c	209.928 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	16

空间群 space_group	P 41 21 2
空间群编号 int_tables_number	92
晶系 crystal_system	—

分辨率 resolution	2.600 Å
最低分辨率 resolution_low	40.000 Å
R 因子 r_factor	0.2490
R_work r_work	0.2490
R_free r_free	0.2770

fit	/app/data/saxs_computation/a5/2a5y/2a5y.fit
pddf	/app/data/pr_computation/a5/2a5y/2a5y.pr.out
profile	/app/data/saxs_computation/a5/2a5y/2a5y.dat

Structure of a CED-4/CED-9 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 (5)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 polymer

聚合体 Polymer

来源 Source

Entity 3 non-polymer

Entity 4 non-polymer

Entity 5 water

6. 折叠分类 (SCOP + CATH) 14 domains

SCOP 2.08 (6 domains)

CATH v4.4 (8 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)