1hwl

COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH ROSUVASTATIN (FORMALLY KNOWN AS ZD4522)

Method: X-RAY DIFFRACTION D_max: 120.2 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	1hwl
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 ROSUVASTATIN (FORMALLY KNOWN AS ZD4522)
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	33.66 Å
回转半径 Rg (电子) rg_electron	33.09 Å
零角强度 I(0) i0	478579000.00
分子量 molecular_weight	171990.0 kDa
排除体积 excluded_volume	213490 Å³
包络体积 envelope_volume	253030 Å³
水化壳体积 shell_volume	60015 Å³
包络直径 envelope_diameter	128.2 Å
壳层 Rg shell_rg	42.10 Å
包络 Rg envelope_rg	33.80 Å
形状 Rg shape_rg	33.12 Å
总 Rg total_rg	33.59 Å
总原子数 total_atoms	11977
残基数 n_residues	1585
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	120.2 Å
Rg (实空间) rg_real	33.58 Å
Rg 误差 (实空间) rg_real_error	0.81 Å
I(0) (实空间) i0_real	4.7860e+08
I(0) 误差 (实空间) i0_real_error	8.0410e+06
Rg (倒空间) rg_reciprocal	33.63 Å
I(0) (倒空间) i0_reciprocal	478600000.0000
解质量估计 total_estimate	0.8393
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	0.362
峰度 Kurtosis kurtosis	-0.077
角度范围 angular_range	— – 0.2350 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	178400000.0000
实空间数据点数 n_real_points	48
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.642; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.990; Smooth: 0.989

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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	12159

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	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 3 non-polymer

描述 description	7-[4-(4-FLUORO-PHENYL)-6-ISOPROPYL-2-(METHANESULFONYL-METHYL-AMINO)-PYRIMIDIN-5-YL] -3,5-DIHYDROXY-HEPTANOIC ACID
分子量 formula_weight	483.6 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

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	182

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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	d1hwla1
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	d1hwla2
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	d1hwlb1
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	d1hwlb2
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	d1hwlc1
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	d1hwlc2
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	d1hwld1
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	d1hwld2
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	1hwlA01
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	1hwlA02
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	1hwlA03
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	1hwlB01
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	1hwlB02
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	1hwlB03
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	1hwlC01
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	1hwlC02
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	1hwlC03
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	1hwlD01
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	1hwlD02
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	1hwlD03
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	74.432 Å
晶胞边长 b length_b	172.512 Å
晶胞边长 c length_c	79.987 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	117.36 °
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	2.100 Å
最低分辨率 resolution_low	43.290 Å
R 因子 r_factor	—
R_work r_work	0.2190
R_free r_free	0.2390

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