A homology model for the human Theta-class glutathione transferase T1-1

被引:0
|
作者
Flanagan, JU
Rossjohn, J
Parker, MW
Board, PG
Chelvanayagam, G [1 ]
机构
[1] Australian Natl Univ, John Curtin Sch Med Res, Canberra, ACT 2601, Australia
[2] St Vincents Inst Med Res, Ian Potter Fdn Prot Crystallog Lab, Melbourne, Vic, Australia
关键词
hGSTT1-1; homology modeling; menaphthyl sulfate; dichloromethane; dehalogenase;
D O I
10.1002/(SICI)1097-0134(19981115)33:3<444::AID-PROT12>3.0.CO;2-8
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
A manual threading approach is used to model the human glutathione transferase T1-1 based on the coordinates of the related Theta class enzyme T2-2, The low level of sequence identity (about 20%), found in the C-terminal extension in conjunction with a relative deletion of about five residues makes this a challenging modeling problem, The C-terminal extension contributes to the active site of the molecule and is thus of particular interest for understanding the molecular mechanism of the enzyme, Manual docking of known substrates and non-substrates has implicated potential candidates for the T1-1 catalytic residues involved in the dehalogenation and epoxide-ring opening activities. These include the conserved Theta class residues Arg 107, Trp 115, and the conserved GSTT1 subclass residue His 176, Also, the residue at position 234 is implicated in the modulation of T1-1 activity with different substrates between species. Proteins 33:444-454, 1998, (C) 1998 Wiley-Liss, Inc.
引用
收藏
页码:444 / 454
页数:11
相关论文
共 48 条
  • [21] PyRod Enables Rational Homology Model-Based Virtual Screening Against MCHR1
    Schaller, David
    Wolber, Gerhard
    MOLECULAR INFORMATICS, 2020, 39 (06)
  • [22] Homology modeling of the human 5-HT1A, 5-HT2A, D1, and D2 receptors: model refinement with molecular dynamics simulations and docking evaluation
    Beow Keat Yap
    Michael J. C. Buckle
    Stephen W. Doughty
    Journal of Molecular Modeling, 2012, 18 : 3639 - 3655
  • [23] Homology modeling of the human 5-HT1A, 5-HT2A, D1, and D2 receptors: model refinement with molecular dynamics simulations and docking evaluation
    Yap, Beow Keat
    Buckle, Michael J. C.
    Doughty, Stephen W.
    JOURNAL OF MOLECULAR MODELING, 2012, 18 (08) : 3639 - 3655
  • [24] A mutant T1 lipase homology modeling, and its molecular docking and molecular dynamics simulation with fatty acids
    Qin, Xiaoli
    Zhong, Jinfeng
    Wang, Yonghua
    JOURNAL OF BIOTECHNOLOGY, 2021, 337 : 24 - 34
  • [25] A comprehensive structural model for the human KCNQ1/KCNE1 ion channel
    Hasani, Horia Jalily
    Ahmed, Marawan
    Barakat, Khaled
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2017, 78 : 26 - 47
  • [26] Homology Modeling and Molecular Dynamics Simulation Studies of Human Type 1 3β-Hydroxysteroid Dehydrogenase: Toward the Understanding of Cofactor Specificity
    Zhao, Yongbing
    Xiao, Jingfa
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2011, 32 (01) : 33 - 42
  • [27] Homology modeling of human BAP1 and analysis of its binding properties through molecular docking and molecular dynamics simulation
    Husain, Syarifuddin
    Mohamed, Ruzianisra
    Abd Halim, Khairul Bariyyah
    Mutalip, Siti Syairah Mohd
    JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023, 41 (15): : 7158 - 7173
  • [28] Homology modeling of human α1β2γ2 and house fly β3 GABA receptor channels and Surflex-docking of fipronil
    Cheng, Jin
    Ju, Xiu-Lian
    Chen, Xiang-Yang
    Liu, Gen-Yan
    JOURNAL OF MOLECULAR MODELING, 2009, 15 (09) : 1145 - 1153
  • [29] Homology modeling of human α1β2γ2 and house fly β3 GABA receptor channels and Surflex-docking of fipronil
    Jin Cheng
    Xiu-Lian Ju
    Xiang-Yang Chen
    Gen-Yan Liu
    Journal of Molecular Modeling, 2009, 15 : 1145 - 1153
  • [30] Homology Modeling and Molecular Dynamics Study of C-Terminal Catalytic Domain of Human Protein Kinase D1
    Zhao, Yong Shan
    Xu, Yang
    Wang, Kun
    Zeng, Hong
    Wang, Jian
    Mao, Sheng Cheng
    Zhang, Jing Hai
    ASIAN JOURNAL OF CHEMISTRY, 2013, 25 (03) : 1259 - 1264