Automated NMR protein structure calculation

被引：204

作者：

Güntert, P ^{[1
]}

机构：

[1] RIKEN, Genom Sci Ctr, Yokohama, Kanagawa 2300045, Japan

来源：

PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY | 2003年 / 43卷 / 3-4期

关键词：

protein structure; chemical shift assignment; conformational constraints; automated structure determination; automated assignment; SEQUENCE-SPECIFIC ASSIGNMENT; 3-DIMENSIONAL STRUCTURE DETERMINATION; AMBIGUOUS DISTANCE RESTRAINTS; MAGNETIC-RESONANCE DATA; TORSION ANGLE DYNAMICS; PROTON CHEMICAL-SHIFTS; HETERONUCLEAR 3D NMR; HUMAN PRION PROTEIN; NOE ASSIGNMENT; BIOLOGICAL MACROMOLECULES;

D O I：

10.1016/S0079-6565(03)00021-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Automated NMR protein structure calculation was presented. The feasibility of the method was tested with experimental NMR data measured for two globular protein domains. It was concluded that if two resonances from nuclei that are far apart in the structure have identical chemical shifts but distinct sets of neighbors they would be represented by a single atom with one set of neighbors.

引用

页码：105 / 125

页数：21

共 96 条

[1] Protein sequential resonance assignments by combinatorial enumeration using 13Cα chemical shifts and their (i, i-1) sequential connectivities [J].

Andrec, M ;

Levy, RM .

JOURNAL OF BIOMOLECULAR NMR, 2002, 23 (04) :263-270

[2]

[Anonymous], 1989, NUCL OVERHAUSER EFFE, DOI DOI 10.1002/MRC.1260280819

[3] Ancestral beta gamma-crystallin precursor structure in a yeast killer toxin [J].

Antuch, W ;

Guntert, P ;

Wuthrich, K .

NATURE STRUCTURAL BIOLOGY, 1996, 3 (08) :662-665

[4] Direct fitting of structure and chemical shift to NMR spectra [J].

Atkinson, RA ;

Saudek, V .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1997, 93 (18) :3319-3323

[5] The direct determination of protein structure by NMR without assignment [J].

Atkinson, RA ;

Saudek, V .

FEBS LETTERS, 2002, 510 (1-2) :1-4

[6] A tracked approach for automated NMR assignments in proteins (TATAPRO) [J].

Atreya, HS ;

Sahu, SC ;

Chary, KVR ;

Govil, G .

JOURNAL OF BIOMOLECULAR NMR, 2000, 17 (02) :125-136

[7] The NOESY JIGSAW: Automated protein secondary structure and main-chain assignment from sparse, unassigned NMR data [J].

Bailey-Kellogg, C ;

Widge, A ;

Kelley, JJ ;

Berardi, MJ ;

Bushweller, JH ;

Donald, BR .

JOURNAL OF COMPUTATIONAL BIOLOGY, 2000, 7 (3-4) :537-558

[8]

Bartels C, 1997, J COMPUT CHEM, V18, P139, DOI 10.1002/(SICI)1096-987X(19970115)18:1<139::AID-JCC13>3.0.CO

[9]

2-H

[10]

Bartels C, 1996, J BIOMOL NMR, V7, P207, DOI 10.1007/BF00202037

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