PMID- 24771541
OWN - NLM
STAT- MEDLINE
DCOM- 20151110
LR  - 20171116
IS  - 1097-0134 (Electronic)
IS  - 0887-3585 (Linking)
VI  - 82
IP  - 10
DP  - 2014 Oct
TI  - The recognition of membrane-bound PtdIns3P by PX domains.
PG  - 2332-42
LID - 10.1002/prot.24593 [doi]
AB  - Phox-homology (PX) domains target proteins to the organelles of the secretary and 
      endocytic systems by binding to phosphatidylinositol phospholipids (PIPs). Among 
      all the structures of PX domains that have been solved, only three have been 
      solved in a complex with the main physiological ligand: PtdIns3P. In this work, 
      molecular dynamic simulations have been used to explore the structure and 
      dynamics of the p40(phox) -PX domain and the SNX17-PX domain and their 
      interaction with membrane-bound PtdIns3P. In the simulations, both PX domains 
      associated spontaneously with the membrane-bound PtdIns3P and formed stable 
      complexes. The interaction between the p40(phox) -PX domain and PtdIns3P in the 
      membrane was found to be similar to the crystal structure of the p40(phox) 
      -PX-PtdIns3P complex that is available. The interaction between the SNX17-PX 
      domain and PtdIns3P was similar to that observed in the p40(phox) -PX-PtdIns3P 
      complex; however, some residues adopted different orientations. The simulations 
      also showed that nonspecific interactions between the beta1-beta2 loop and the membrane 
      play an important role in the interaction of membrane bound PtdIns3P and 
      different PX domains. The behaviour of unbound PtdIns3P within a 
      2-oleoyl-1-palmitoyl-sn-glycero-3-phosphocholine (POPC) membrane environment was 
      also examined and compared to the available experimental data and simulation 
      studies of related molecules.
CI  - (c) 2014 Wiley Periodicals, Inc.
FAU - Jia, ZhiGuang
AU  - Jia Z
AD  - School of Chemistry and Molecular Biosciences, The University of Queensland, 
      Brisbane, Queens Land, 4072, Australia.
FAU - Ghai, Rajesh
AU  - Ghai R
FAU - Collins, Brett M
AU  - Collins BM
FAU - Mark, Alan E
AU  - Mark AE
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20140512
PL  - United States
TA  - Proteins
JT  - Proteins
JID - 8700181
RN  - 0 (Ligands)
RN  - 0 (Phosphatidylinositol Phosphates)
RN  - 0 (SNX17 protein, human)
RN  - 0 (Sorting Nexins)
RN  - 0 (phosphatidylinositol 3-phosphate)
RN  - EC 1.6.3.- (NADPH Oxidases)
RN  - EC 1.6.3.1 (NCF4 protein, human)
SB  - IM
MH  - Cell Membrane/*metabolism
MH  - Humans
MH  - Ligands
MH  - Models, Molecular
MH  - Molecular Dynamics Simulation
MH  - NADPH Oxidases/chemistry/*metabolism
MH  - Phosphatidylinositol Phosphates/chemistry/*metabolism
MH  - Protein Conformation
MH  - Sorting Nexins/chemistry/*metabolism
OTO - NOTNLM
OT  - GROMACS
OT  - GROMOS
OT  - Phox-homology proteins
OT  - SNX17
OT  - membrane-binding protein
OT  - molecular simulation
OT  - p40phox
OT  - phosphatidylinositol phospholipids
EDAT- 2014/04/29 06:00
MHDA- 2015/11/11 06:00
CRDT- 2014/04/29 06:00
PHST- 2013/11/22 00:00 [received]
PHST- 2014/03/21 00:00 [revised]
PHST- 2014/04/08 00:00 [accepted]
PHST- 2014/04/29 06:00 [entrez]
PHST- 2014/04/29 06:00 [pubmed]
PHST- 2015/11/11 06:00 [medline]
AID - 10.1002/prot.24593 [doi]
PST - ppublish
SO  - Proteins. 2014 Oct;82(10):2332-42. doi: 10.1002/prot.24593. Epub 2014 May 12.