1hwi

COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH FLUVASTATIN

Method: X-RAY DIFFRACTION D_max: 108.2 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	1hwi
沉积日期 deposition_date	2001-01-09
结构标题 title	COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH FLUVASTATIN
关键词 keywords	protein-inhibitor complex, oxidoreductase; OXIDOREDUCTASE
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	33.05 Å
回转半径 Rg (电子) rg_electron	32.31 Å
零角强度 I(0) i0	449363000.00
分子量 molecular_weight	166520.0 kDa
排除体积 excluded_volume	206780 Å³
包络体积 envelope_volume	246090 Å³
水化壳体积 shell_volume	59257 Å³
包络直径 envelope_diameter	121.4 Å
壳层 Rg shell_rg	41.76 Å
包络 Rg envelope_rg	32.95 Å
形状 Rg shape_rg	32.33 Å
总 Rg total_rg	32.90 Å
总原子数 total_atoms	11599
残基数 n_residues	1540
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	108.2 Å
Rg (实空间) rg_real	32.88 Å
Rg 误差 (实空间) rg_real_error	0.92 Å
I(0) (实空间) i0_real	4.4940e+08
I(0) 误差 (实空间) i0_real_error	7.3720e+06
Rg (倒空间) rg_reciprocal	32.96 Å
I(0) (倒空间) i0_reciprocal	449400000.0000
解质量估计 total_estimate	0.7949
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	3
主峰位置 r_peak_primary	40.6 Å
偏度 Skewness skewness	0.292
峰度 Kurtosis kurtosis	-0.198
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	153700000.0000
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: 0.780; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; 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 (4)

Entity 1 polymer

描述 description	HMG-COA REDUCTASE
分子量 formula_weight	50021.5 kDa
EC 编号 ec_number	1.1.1.34
突变 mutation	M485I
来源方法 src_method	man
拷贝数 entity_count	4

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D
原子数 atom_count	11798

GAMASSVLVTQEPEIELPREPRPNEECLQILGNAEKGAKFLSDAEIIQLVNAKHIPAYKLETLIETHERGVSIRRQLLSKKLSEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEGCLVASTNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLETSEGFAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMISKGTEKALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAVIPAKVVREVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIACGQDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAGHLVKSHMIHNRSKINLQDLQGACTKKTA

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	(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid
分子量 formula_weight	411.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

Entity 3 non-polymer

描述 description	ADENOSINE-5'-DIPHOSPHATE
分子量 formula_weight	427.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	3

Entity 4 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	199

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6. 折叠分类 (SCOP + CATH) 20 domains

SCOP 2.08 (8 domains)

结构域编号 domain_id	d1hwia1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.58 — Ferredoxin-like
超家族 Superfamily superfamily	d.58.20 — NAD-binding domain of HMG-CoA reductase
家族 Family family	d.58.20.1 — NAD-binding domain of HMG-CoA reductase

结构域编号 domain_id	d1hwia2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.179 — Substrate-binding domain of HMG-CoA reductase
超家族 Superfamily superfamily	d.179.1 — Substrate-binding domain of HMG-CoA reductase
家族 Family family	d.179.1.1 — Substrate-binding domain of HMG-CoA reductase

结构域编号 domain_id	d1hwib1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.58 — Ferredoxin-like
超家族 Superfamily superfamily	d.58.20 — NAD-binding domain of HMG-CoA reductase
家族 Family family	d.58.20.1 — NAD-binding domain of HMG-CoA reductase

结构域编号 domain_id	d1hwib2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.179 — Substrate-binding domain of HMG-CoA reductase
超家族 Superfamily superfamily	d.179.1 — Substrate-binding domain of HMG-CoA reductase
家族 Family family	d.179.1.1 — Substrate-binding domain of HMG-CoA reductase

结构域编号 domain_id	d1hwic1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.58 — Ferredoxin-like
超家族 Superfamily superfamily	d.58.20 — NAD-binding domain of HMG-CoA reductase
家族 Family family	d.58.20.1 — NAD-binding domain of HMG-CoA reductase

结构域编号 domain_id	d1hwic2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.179 — Substrate-binding domain of HMG-CoA reductase
超家族 Superfamily superfamily	d.179.1 — Substrate-binding domain of HMG-CoA reductase
家族 Family family	d.179.1.1 — Substrate-binding domain of HMG-CoA reductase

结构域编号 domain_id	d1hwid1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.58 — Ferredoxin-like
超家族 Superfamily superfamily	d.58.20 — NAD-binding domain of HMG-CoA reductase
家族 Family family	d.58.20.1 — NAD-binding domain of HMG-CoA reductase

结构域编号 domain_id	d1hwid2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.179 — Substrate-binding domain of HMG-CoA reductase
超家族 Superfamily superfamily	d.179.1 — Substrate-binding domain of HMG-CoA reductase
家族 Family family	d.179.1.1 — Substrate-binding domain of HMG-CoA reductase

CATH v4.4 (12 domains)

结构域编号 domain_id	1hwiA01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	3270 — HMGR, N-terminal domain
同源超家族 H-superfamily homologous superfamily	10 — HMGR, N-terminal domain

结构域编号 domain_id	1hwiA02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	770 — 3-hydroxy-3-methylglutaryl-coenzyme A Reductase; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — 3-hydroxy-3-methylglutaryl-coenzyme A Reductase; Chain A, domain 2

结构域编号 domain_id	1hwiA03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	70 — Alpha-Beta Plaits
同源超家族 H-superfamily homologous superfamily	420 — Hydroxymethylglutaryl-CoA reductase, class I/II, NAD/NADP-binding domain

结构域编号 domain_id	1hwiB01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	3270 — HMGR, N-terminal domain
同源超家族 H-superfamily homologous superfamily	10 — HMGR, N-terminal domain

结构域编号 domain_id	1hwiB02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	770 — 3-hydroxy-3-methylglutaryl-coenzyme A Reductase; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — 3-hydroxy-3-methylglutaryl-coenzyme A Reductase; Chain A, domain 2

结构域编号 domain_id	1hwiB03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	70 — Alpha-Beta Plaits
同源超家族 H-superfamily homologous superfamily	420 — Hydroxymethylglutaryl-CoA reductase, class I/II, NAD/NADP-binding domain

结构域编号 domain_id	1hwiC01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	3270 — HMGR, N-terminal domain
同源超家族 H-superfamily homologous superfamily	10 — HMGR, N-terminal domain

结构域编号 domain_id	1hwiC02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	770 — 3-hydroxy-3-methylglutaryl-coenzyme A Reductase; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — 3-hydroxy-3-methylglutaryl-coenzyme A Reductase; Chain A, domain 2

结构域编号 domain_id	1hwiC03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	70 — Alpha-Beta Plaits
同源超家族 H-superfamily homologous superfamily	420 — Hydroxymethylglutaryl-CoA reductase, class I/II, NAD/NADP-binding domain

结构域编号 domain_id	1hwiD01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	3270 — HMGR, N-terminal domain
同源超家族 H-superfamily homologous superfamily	10 — HMGR, N-terminal domain

结构域编号 domain_id	1hwiD02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	770 — 3-hydroxy-3-methylglutaryl-coenzyme A Reductase; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — 3-hydroxy-3-methylglutaryl-coenzyme A Reductase; Chain A, domain 2

结构域编号 domain_id	1hwiD03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	70 — Alpha-Beta Plaits
同源超家族 H-superfamily homologous superfamily	420 — Hydroxymethylglutaryl-CoA reductase, class I/II, NAD/NADP-binding domain

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7. 引用文献 (1)

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晶胞边长 a length_a	74.765 Å
晶胞边长 b length_b	175.059 Å
晶胞边长 c length_c	74.838 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	118.25 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	8

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	2.300 Å
最低分辨率 resolution_low	43.770 Å
R 因子 r_factor	—
R_work r_work	0.1860
R_free r_free	0.2140

fit	/app/data/saxs_computation/hw/1hwi/1hwi.fit
pddf	/app/data/pr_computation/hw/1hwi/1hwi.pr.out
profile	/app/data/saxs_computation/hw/1hwi/1hwi.dat