Computational analysis of N-H•••π interactions and its impact on the structural stability of β-lactamases

被引：15

作者：

Lavanya, P. ^{[1
]}

Ramaiah, Sudha ^{[1
]}

Anbarasu, Anand ^{[1
]}

机构：

[1] VIT Univ, Sch Biosci & Technol, Med & Biol Comp Lab, Vellore 632014, Tamil Nadu, India

来源：

COMPUTERS IN BIOLOGY AND MEDICINE | 2014年 / 46卷

关键词：

N-H center dot center dot center dot pi hydrogen bonds; beta-lactamases; Stabilization centers; Conservation; Solvent accessibility; Secondary structure; O HYDROGEN-BONDS; PHYLOGENETIC INFORMATION; STABILIZATION CENTERS; SOLVENT ACCESSIBILITY; FUNCTIONAL REGIONS; GLOBULAR-PROTEINS; ALPHA-HELICES; AMINO-ACIDS; RESISTANCE; IDENTIFICATION;

D O I：

10.1016/j.compbiomed.2013.12.008

中图分类号：

Q [生物科学];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Studies on intra-protein interactions provide valuable information on protein conformation. The aim of our study is to explore the functional importance of residues participating in N-H center dot center dot center dot pi hydrogen bonds in maintaining the conformational stability of beta-lactamases. Our results show that most of the residues participating in N-H center dot center dot center dot pi hydrogen bond formation are functionally important and play a significant role in stabilizing the structure with more than one stabilizing region. Our findings reveal the importance of N-H center dot center dot center dot pi hydrogen bonds in the stability of beta-lactamases. These findings may be helpful for medicinal and computational protein chemists working in the area of enzyme mediated antibiotic resistance. (C) 2013 Elsevier Ltd. All rights reserved.

引用

页码：22 / 28

页数：7

共 50 条

[21] Structure and stability of N-H complexes in single-crystal ZnO
Jokela, S. J.
McCluskey, M. D.
JOURNAL OF APPLIED PHYSICS, 2010, 107 (11)
[22] (Pyrazinecarbonyl)hydrazones of heteroarenealdehydes: crystal structures formed from N-H ... O, N-H ... N, C-H ... O hydrogen-bonds, C-H ... π and π ... π interactions
Howie, R. Alan
da Silva Lima, Camilo H.
Kaiser, Carlos R.
da Silva, Marcele M.
de Souza, Marcus V. N.
Wardell, James L.
Wardell, Solange M. S. V.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS, 2010, 225 (06): : 245 - 252
[23] Solvent and structural effects in the N-H bond homolytic dissociation energy
Gomes, JRB
da Silva, MDMCR
da Silva, MAVR
JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (11): : 2119 - 2130
[24] Lengthening of the N-H Bond in N-H QQ QQ QQ N Hydrogen Bonds. Preliminary Structural Data and Implications of the Bond Valence Concept
Steiner, T.
Journal of Automatic Chemistry, 1994, 162 (53):
[25] Structural and Computational Investigation of Intramolecular N•••H Interactions in - and -Fluorinated 7-Azaindoline Amides
Brewitz, Lennart
Noda, Hidetoshi
Kumagai, Naoya
Shibasaki, Masakatsu
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 2018, 2018 (06) : 714 - 722
[26] Cu(II) and Zn(II) Complexes with Dinitrobenzoates and Pyrazolyl Ligands: Structural and Thermal Stability Influence of N-H Moiety
Torres, Juan F.
Macias, Mario A.
Franco-Ulloa, Sebastian
Pietro Miscione, Gian
Cobo, Justo
Hurtado, John J.
CRYSTAL GROWTH & DESIGN, 2019, 19 (06) : 3348 - 3357
[27] Computational structural analysis of protein interactions and networks
Hooda, Yogesh
Kim, Philip M.
PROTEOMICS, 2012, 12 (10) : 1697 - 1705
[28] N-H - NSP2 HYDROGEN INTERACTIONS IN ORGANIC-CRYSTALS
SAIZ, ALL
FOCESFOCES, C
JOURNAL OF MOLECULAR STRUCTURE, 1990, 238 : 367 - 382
[29] N-H•••π interactions in pyrroles:: systematic trends from the vibrational spectroscopy of clusters
Dauster, Ingo
Rice, Corey A.
Zielke, Philipp
Suhm, Martin A.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (19) : 2827 - 2835
[30] N-H···π(indole) intermolecular interactions in 3,3 prime -benzylidenediindole
Krishna, R.
Velmurugan, D.
Babu, G.
Perumal, P.T.
Acta Crystallographica, Section C: Crystal Structure Communications, 1999, 55 (pt 1): : 75 - 78

← 1 2 3 4 5 →