1sbt

ATOMIC COORDINATES FOR SUBTILISIN BPN (OR NOVO)

Method: X-RAY DIFFRACTION D_max: 53.5 Å Quality: EXCELLENT

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	1sbt
沉积日期 deposition_date	1972-08-11
结构标题 title	ATOMIC COORDINATES FOR SUBTILISIN BPN (OR NOVO)
关键词 keywords	HYDROLASE (SERINE PROTEINASE); HYDROLASE (SERINE PROTEINASE)
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	17.98 Å
回转半径 Rg (电子) rg_electron	16.76 Å
零角强度 I(0) i0	14193700.00
分子量 molecular_weight	27532.0 kDa
排除体积 excluded_volume	34139 Å³
包络体积 envelope_volume	37712 Å³
水化壳体积 shell_volume	18339 Å³
包络直径 envelope_diameter	53.8 Å
壳层 Rg shell_rg	23.43 Å
包络 Rg envelope_rg	16.99 Å
形状 Rg shape_rg	16.77 Å
总 Rg total_rg	17.72 Å
总原子数 total_atoms	1938
残基数 n_residues	275
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	53.5 Å
Rg (实空间) rg_real	17.80 Å
Rg 误差 (实空间) rg_real_error	0.23 Å
I(0) (实空间) i0_real	1.4190e+07
I(0) 误差 (实空间) i0_real_error	1.6490e+05
Rg (倒空间) rg_reciprocal	17.82 Å
I(0) (倒空间) i0_reciprocal	14190000.0000
解质量估计 total_estimate	0.9046
解质量评级 solution_quality	EXCELLENT a EXCELLENT solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	23.9 Å
偏度 Skewness skewness	0.025
峰度 Kurtosis kurtosis	-0.536
角度范围 angular_range	— – 0.4400 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	4921000.0000
实空间数据点数 n_real_points	75
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.930; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.972; Smooth: 0.994

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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 (2)

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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	d1sbta_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.41 — Subtilisin-like
超家族 Superfamily superfamily	c.41.1 — Subtilisin-like
家族 Family family	c.41.1.1 — Subtilases

CATH v4.4 (1 domains)

结构域编号 domain_id	1sbtA00
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	200 — Peptidase S8/S53 domain

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7. 引用文献 (11)

;Atomic coordinates for subtilisin BPN' (or Novo). ;

Biochem.Biophys.Res.Commun. (1971)

PMID: 5160720 · DOI: 10.1016/0006-291X(71)90823-0 PRIMARY

;Polypeptide Halomethyl Ketones Bind to Serine Proteases as Analogs of the Tetrahedral Intermediate,X-Ray Crystallographic Comparison of Lysine-and Phenylalanine-Polypeptide Chloromethyl Ketone-Inhibited Subtilisin ;

J.Biol.Chem. (1976)

无标题

Atlas of Macromolecular Structure on Microfiche (1976)

X-Ray Crystallographic Study of Boronic Acid Adducts with Subtilisin Bpn(Novo),A Model for the Catalytic Transition State

J.Biol.Chem. (1975)

无标题

Atlas of Protein Sequence and Structure (Data Section) (1972)

Subtilisin,A Stereochemical Mechanism Involving Transition-State Stabilization

Biochemistry (1972)

An X-Ray Crystallographic Study of the Binding of Peptide Chloromethyl Ketone Inhibitors to Subtilisin Bpn

Biochemistry (1972)

The Aromatic Substrate Binding Site in Subtilisin Bpnand its Resemblance to Chymotrypsin

Cold Spring Harbor Symp.Quant.Biol. (1972)

On the Identity of Subtilisins Bpnand Novo

Biochem.Biophys.Res.Commun. (1971)

A Hydrogen-Bond Network at the Active Site of Subtilisin Bpn

Philos.Trans.R.Soc.London,Ser.B (1970)

Structure of Subtilisin Bpnat 2.5 Angstroms Resolution

Nature (1969)

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晶胞边长 a length_a	66.700 Å
晶胞边长 b length_b	54.400 Å
晶胞边长 c length_c	62.900 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	91.90 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	4

空间群 space_group	C 1 2 1
空间群编号 int_tables_number	5
晶系 crystal_system	—

分辨率 resolution	2.500 Å
最低分辨率 resolution_low	— Å
R 因子 r_factor	—
R_work r_work	—
R_free r_free	—

描述 description	;SUBTILISIN BPN' ;
分子量 formula_weight	27552.5 kDa
EC 编号 ec_number	3.4.21.14
来源方法 src_method	man
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	1955

ATOMIC COORDINATES FOR SUBTILISIN BPN (OR NOVO)

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 (2)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 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 (11)

8. 文件与曲线 (10)

Files (7)

Curves (3)

来源生物 organism	Bacillus amyloliquefaciens
NCBI 分类编号 ncbi_taxonomy_id	1390

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	17

fit	/app/data/saxs_computation/sb/1sbt/1sbt.fit
pddf	/app/data/pr_computation/sb/1sbt/1sbt.pr.out
profile	/app/data/saxs_computation/sb/1sbt/1sbt.dat