1pkl

THE STRUCTURE OF LEISHMANIA PYRUVATE KINASE

Method: X-RAY DIFFRACTION D_max: 222.5 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	1pkl
沉积日期 deposition_date	1998-09-15
结构标题 title	THE STRUCTURE OF LEISHMANIA PYRUVATE KINASE
关键词 keywords	PYRUVATE KINASE, GLYCOLYTIC ENZYME, HOMOTETRAMER, TRANSFERASE; TRANSFERASE
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	79.37 Å
回转半径 Rg (电子) rg_electron	79.71 Å
零角强度 I(0) i0	2691700000.00
分子量 molecular_weight	429190.0 kDa
排除体积 excluded_volume	532880 Å³
包络体积 envelope_volume	889240 Å³
水化壳体积 shell_volume	92578 Å³
包络直径 envelope_diameter	263.9 Å
壳层 Rg shell_rg	80.87 Å
包络 Rg envelope_rg	75.64 Å
形状 Rg shape_rg	79.73 Å
总 Rg total_rg	79.63 Å
总原子数 total_atoms	30034
残基数 n_residues	3939
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	222.5 Å
Rg (实空间) rg_real	79.06 Å
Rg 误差 (实空间) rg_real_error	1.11 Å
I(0) (实空间) i0_real	2.6750e+09
I(0) 误差 (实空间) i0_real_error	5.1780e+07
Rg (倒空间) rg_reciprocal	77.19 Å
I(0) (倒空间) i0_reciprocal	2675000000.0000
解质量估计 total_estimate	0.8028
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	55.6 Å
偏度 Skewness skewness	0.234
峰度 Kurtosis kurtosis	-1.018
角度范围 angular_range	— – 0.1000 Å⁻¹
当前正则化参数 α current_alpha	0.1206
最高正则化参数 α highest_alpha	70490000.0000
实空间数据点数 n_real_points	21
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.863; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.835; 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 (3)

Entity 1 polymer

描述 description	PROTEIN (PYRUVATE KINASE)
分子量 formula_weight	54467.9 kDa
EC 编号 ec_number	2.7.1.40
来源方法 src_method	man
拷贝数 entity_count	8

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D,E,F,H,G
原子数 atom_count	32986

MSQLAHNLTLSIFDPVANYRAARIICTIGPSTQSVEALKGLIQSGMSVARMNFSHGSHEYHQTTINNVRQAAAELGVNIAIALDTKGPEIRTGQFVGGDAVMERGATCYVTTDPAFADKGTKDKFYIDYQNLSKVVRPGNYIYIDDGILILQVQSHEDEQTLECTVTNSHTISDRRGVNLPGCDVDLPAVSAKDRVDLQFGVEQGVDMIFASFIRSAEQVGDVRKALGPKGRDIMIICKIENHQGVQNIDSIIEESDGIMVARGDLGVEIPAEKVVVAQKILISKCNVAGKPVICATQMLESMTYNPRPTRAEVSDVANAVFNGADCVMLSGETAKGKYPNEVVQYMARICLEAQSALNEYVFFNSIKKLQHIPMSADEAVCSSAVNSVYETKAKAMVVLSNTGRSARLVAKYRPNCPIVCVTTRLQTCRQLNITQGVESVFFDADKLGHDEGKEHRVAAGVEFAKSKGYVQTGDYCVVIHADHKVKGYANQTRILLVE

来源 Source

来源生物 organism	Leishmania mexicana
NCBI 分类编号 ncbi_taxonomy_id	5665
宿主生物 host_organism	Escherichia coli

Entity 2 non-polymer

描述 description	SULFATE ION
分子量 formula_weight	96.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	8

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	2952

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6. 折叠分类 (SCOP + CATH) 48 domains

SCOP 2.08 (24 domains)

结构域编号 domain_id	d1pkla1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.58 — PK beta-barrel domain-like
超家族 Superfamily superfamily	b.58.1 — PK beta-barrel domain-like
家族 Family family	b.58.1.1 — Pyruvate kinase beta-barrel domain

结构域编号 domain_id	d1pkla2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.12 — Phosphoenolpyruvate/pyruvate domain
家族 Family family	c.1.12.1 — Pyruvate kinase

结构域编号 domain_id	d1pkla3
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.49 — Pyruvate kinase C-terminal domain-like
超家族 Superfamily superfamily	c.49.1 — PK C-terminal domain-like
家族 Family family	c.49.1.1 — Pyruvate kinase, C-terminal domain

结构域编号 domain_id	d1pklb1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.58 — PK beta-barrel domain-like
超家族 Superfamily superfamily	b.58.1 — PK beta-barrel domain-like
家族 Family family	b.58.1.1 — Pyruvate kinase beta-barrel domain

结构域编号 domain_id	d1pklb2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.12 — Phosphoenolpyruvate/pyruvate domain
家族 Family family	c.1.12.1 — Pyruvate kinase

结构域编号 domain_id	d1pklb3
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.49 — Pyruvate kinase C-terminal domain-like
超家族 Superfamily superfamily	c.49.1 — PK C-terminal domain-like
家族 Family family	c.49.1.1 — Pyruvate kinase, C-terminal domain

结构域编号 domain_id	d1pklc1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.58 — PK beta-barrel domain-like
超家族 Superfamily superfamily	b.58.1 — PK beta-barrel domain-like
家族 Family family	b.58.1.1 — Pyruvate kinase beta-barrel domain

结构域编号 domain_id	d1pklc2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.12 — Phosphoenolpyruvate/pyruvate domain
家族 Family family	c.1.12.1 — Pyruvate kinase

结构域编号 domain_id	d1pklc3
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.49 — Pyruvate kinase C-terminal domain-like
超家族 Superfamily superfamily	c.49.1 — PK C-terminal domain-like
家族 Family family	c.49.1.1 — Pyruvate kinase, C-terminal domain

结构域编号 domain_id	d1pkld1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.58 — PK beta-barrel domain-like
超家族 Superfamily superfamily	b.58.1 — PK beta-barrel domain-like
家族 Family family	b.58.1.1 — Pyruvate kinase beta-barrel domain

结构域编号 domain_id	d1pkld2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.12 — Phosphoenolpyruvate/pyruvate domain
家族 Family family	c.1.12.1 — Pyruvate kinase

结构域编号 domain_id	d1pkld3
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.49 — Pyruvate kinase C-terminal domain-like
超家族 Superfamily superfamily	c.49.1 — PK C-terminal domain-like
家族 Family family	c.49.1.1 — Pyruvate kinase, C-terminal domain

结构域编号 domain_id	d1pkle1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.58 — PK beta-barrel domain-like
超家族 Superfamily superfamily	b.58.1 — PK beta-barrel domain-like
家族 Family family	b.58.1.1 — Pyruvate kinase beta-barrel domain

结构域编号 domain_id	d1pkle2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.12 — Phosphoenolpyruvate/pyruvate domain
家族 Family family	c.1.12.1 — Pyruvate kinase

结构域编号 domain_id	d1pkle3
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.49 — Pyruvate kinase C-terminal domain-like
超家族 Superfamily superfamily	c.49.1 — PK C-terminal domain-like
家族 Family family	c.49.1.1 — Pyruvate kinase, C-terminal domain

结构域编号 domain_id	d1pklf1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.58 — PK beta-barrel domain-like
超家族 Superfamily superfamily	b.58.1 — PK beta-barrel domain-like
家族 Family family	b.58.1.1 — Pyruvate kinase beta-barrel domain

结构域编号 domain_id	d1pklf2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.12 — Phosphoenolpyruvate/pyruvate domain
家族 Family family	c.1.12.1 — Pyruvate kinase

结构域编号 domain_id	d1pklf3
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.49 — Pyruvate kinase C-terminal domain-like
超家族 Superfamily superfamily	c.49.1 — PK C-terminal domain-like
家族 Family family	c.49.1.1 — Pyruvate kinase, C-terminal domain

结构域编号 domain_id	d1pklg1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.58 — PK beta-barrel domain-like
超家族 Superfamily superfamily	b.58.1 — PK beta-barrel domain-like
家族 Family family	b.58.1.1 — Pyruvate kinase beta-barrel domain

结构域编号 domain_id	d1pklg2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.12 — Phosphoenolpyruvate/pyruvate domain
家族 Family family	c.1.12.1 — Pyruvate kinase

结构域编号 domain_id	d1pklg3
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.49 — Pyruvate kinase C-terminal domain-like
超家族 Superfamily superfamily	c.49.1 — PK C-terminal domain-like
家族 Family family	c.49.1.1 — Pyruvate kinase, C-terminal domain

结构域编号 domain_id	d1pklh1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.58 — PK beta-barrel domain-like
超家族 Superfamily superfamily	b.58.1 — PK beta-barrel domain-like
家族 Family family	b.58.1.1 — Pyruvate kinase beta-barrel domain

结构域编号 domain_id	d1pklh2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.12 — Phosphoenolpyruvate/pyruvate domain
家族 Family family	c.1.12.1 — Pyruvate kinase

结构域编号 domain_id	d1pklh3
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.49 — Pyruvate kinase C-terminal domain-like
超家族 Superfamily superfamily	c.49.1 — PK C-terminal domain-like
家族 Family family	c.49.1.1 — Pyruvate kinase, C-terminal domain

CATH v4.4 (24 domains)

结构域编号 domain_id	1pklA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1380 — Pyruvate Kinase; Chain: A, domain 1
同源超家族 H-superfamily homologous superfamily	20 — Pyruvate kinase, C-terminal domain

结构域编号 domain_id	1pklA02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	60 — Phosphoenolpyruvate-binding domains

结构域编号 domain_id	1pklA03
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	33 — M1 Pyruvate Kinase; Domain 3
同源超家族 H-superfamily homologous superfamily	10 — PK beta-barrel domain-like

结构域编号 domain_id	1pklB01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1380 — Pyruvate Kinase; Chain: A, domain 1
同源超家族 H-superfamily homologous superfamily	20 — Pyruvate kinase, C-terminal domain

结构域编号 domain_id	1pklB02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	60 — Phosphoenolpyruvate-binding domains

结构域编号 domain_id	1pklB03
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	33 — M1 Pyruvate Kinase; Domain 3
同源超家族 H-superfamily homologous superfamily	10 — PK beta-barrel domain-like

结构域编号 domain_id	1pklC01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1380 — Pyruvate Kinase; Chain: A, domain 1
同源超家族 H-superfamily homologous superfamily	20 — Pyruvate kinase, C-terminal domain

结构域编号 domain_id	1pklC02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	60 — Phosphoenolpyruvate-binding domains

结构域编号 domain_id	1pklC03
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	33 — M1 Pyruvate Kinase; Domain 3
同源超家族 H-superfamily homologous superfamily	10 — PK beta-barrel domain-like

结构域编号 domain_id	1pklD01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1380 — Pyruvate Kinase; Chain: A, domain 1
同源超家族 H-superfamily homologous superfamily	20 — Pyruvate kinase, C-terminal domain

结构域编号 domain_id	1pklD02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	60 — Phosphoenolpyruvate-binding domains

结构域编号 domain_id	1pklD03
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	33 — M1 Pyruvate Kinase; Domain 3
同源超家族 H-superfamily homologous superfamily	10 — PK beta-barrel domain-like

结构域编号 domain_id	1pklE01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1380 — Pyruvate Kinase; Chain: A, domain 1
同源超家族 H-superfamily homologous superfamily	20 — Pyruvate kinase, C-terminal domain

结构域编号 domain_id	1pklE02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	60 — Phosphoenolpyruvate-binding domains

结构域编号 domain_id	1pklE03
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	33 — M1 Pyruvate Kinase; Domain 3
同源超家族 H-superfamily homologous superfamily	10 — PK beta-barrel domain-like

结构域编号 domain_id	1pklF01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1380 — Pyruvate Kinase; Chain: A, domain 1
同源超家族 H-superfamily homologous superfamily	20 — Pyruvate kinase, C-terminal domain

结构域编号 domain_id	1pklF02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	60 — Phosphoenolpyruvate-binding domains

结构域编号 domain_id	1pklF03
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	33 — M1 Pyruvate Kinase; Domain 3
同源超家族 H-superfamily homologous superfamily	10 — PK beta-barrel domain-like

结构域编号 domain_id	1pklG01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1380 — Pyruvate Kinase; Chain: A, domain 1
同源超家族 H-superfamily homologous superfamily	20 — Pyruvate kinase, C-terminal domain

结构域编号 domain_id	1pklG02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	60 — Phosphoenolpyruvate-binding domains

结构域编号 domain_id	1pklG03
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	33 — M1 Pyruvate Kinase; Domain 3
同源超家族 H-superfamily homologous superfamily	10 — PK beta-barrel domain-like

结构域编号 domain_id	1pklH01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1380 — Pyruvate Kinase; Chain: A, domain 1
同源超家族 H-superfamily homologous superfamily	20 — Pyruvate kinase, C-terminal domain

结构域编号 domain_id	1pklH02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	60 — Phosphoenolpyruvate-binding domains

结构域编号 domain_id	1pklH03
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	33 — M1 Pyruvate Kinase; Domain 3
同源超家族 H-superfamily homologous superfamily	10 — PK beta-barrel domain-like

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7. 引用文献 (1)

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晶胞边长 a length_a	121.649 Å
晶胞边长 b length_b	132.638 Å
晶胞边长 c length_c	180.996 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	97.11 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	16

空间群 space_group	P 1 21 1
空间群编号 int_tables_number	4
晶系 crystal_system	—

分辨率 resolution	2.350 Å
最低分辨率 resolution_low	30.000 Å
R 因子 r_factor	0.2090
R_work r_work	0.2090
R_free r_free	0.2560