MOLECULAR-DYNAMICS SIMULATIONS ON HIPIP FROM CHROMATIUM-VINOSUM AND COMPARISON WITH NMR DATA

被引：35

作者：

BANCI, L

BERTINI, I

CARLONI, P

LUCHINAT, C

ORIOLI, PL

机构：

[1] UNIV FLORENCE,DEPT CHEM,I-50121 FLORENCE,ITALY

[2] UNIV BOLOGNA,INST AGR CHEM,I-40126 BOLOGNA,ITALY

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1992年 / 114卷 / 27期

关键词：

D O I：

10.1021/ja00053a001

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The solution structure of HiPIP from Chromatium vinosum has been modeled through molecular dynamics (MD) calculations and compared with the X-ray structure. This is the first attempt to investigate open shell ions in a polymetallic system through MD. The results have been compared with available NOE constraints, which are definitely in better agreement with the MD model than with the X-ray structure. This contribution opens the route to the investigation of iron-sulfur proteins through the combined use of MD and NMR.

引用

收藏

页码：10683 / 10689

页数：7

相关论文

共 78 条

[1] MOLECULAR-DYNAMICS SIMULATION OF PARVALBUMIN IN AQUEOUS-SOLUTION [J].

AHLSTROM, P ;

TELEMAN, O ;

JONSSON, B ;

FORSEN, S .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (05) :1541-1551

[2]

AMBLER RP, COMMUNICATION

[3]

[Anonymous], 1987, DYNAMICS PROTEINS NU

[4] MOLECULAR-DYNAMICS CHARACTERIZATION OF THE ACTIVE CAVITY OF CARBOXYPEPTIDASE-A AND SOME OF ITS INHIBITOR ADDUCTS [J].

BANCI, L ;

SCHRODER, S ;

KOLLMAN, PA .

PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1992, 13 (04) :288-305

[5] DETERMINATION OF PROTEIN STRUCTURES IN SOLUTION USING NMR DATA AND IMPACT [J].

BASSOLINO, DA ;

HIRATA, F ;

KITCHEN, DB ;

KOMINOS, D ;

PARDI, A ;

LEVY, RM .

INTERNATIONAL JOURNAL OF SUPERCOMPUTER APPLICATIONS AND HIGH PERFORMANCE COMPUTING, 1988, 2 (02) :41-61

[6]

BAX A, 1989, ANNU REV BIOCHEM, V58, P223

[7]

BERNHART PV, IN PRESS INORG CHEM

[8] H-1-NMR SPECTROSCOPY AND THE ELECTRONIC-STRUCTURE OF THE HIGH-POTENTIAL IRON SULFUR PROTEIN FROM CHROMATIUM-VINOSUM [J].

BERTINI, I ;

BRIGANTI, F ;

LUCHINAT, C ;

SCOZZAFAVA, A ;

SOLA, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (04) :1237-1245

[9] IDENTIFICATION OF THE IRON IONS OF HIGH-POTENTIAL IRON PROTEIN FROM CHROMATIUM-VINOSUM WITHIN THE PROTEIN FRAME THROUGH 2-DIMENSIONAL NMR EXPERIMENTS [J].

BERTINI, I ;

CAPOZZI, F ;

CIURLI, S ;

LUCHINAT, C ;

MESSORI, L ;

PICCIOLI, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (09) :3332-3340

[10] RELAXATION MATRIX ANALYSIS OF 2D-NMR DATA [J].

BORGIAS, BA ;

GOCHIN, M ;

KERWOOD, DJ ;

JAMES, TL .

PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY, 1990, 22 :83-100

← 1 2 3 4 5 6 7 8 →