PMID- 21723815
OWN - NLM
STAT- MEDLINE
DCOM- 20111019
LR  - 20211020
IS  - 1542-0086 (Electronic)
IS  - 0006-3495 (Print)
IS  - 0006-3495 (Linking)
VI  - 101
IP  - 1
DP  - 2011 Jul 6
TI  - Glu-286 rotation and water wire reorientation are unlikely the gating elements 
      for proton pumping in cytochrome C oxidase.
PG  - 61-9
LID - 10.1016/j.bpj.2011.05.004 [doi]
AB  - One of the key unresolved issues regarding proton pumping in cytochrome c oxidase 
      (CcO) is the identity of the gating element that prevents the backflow of 
      protons. In this study, we analyze two popular proposals for this element: 
      isomerization of the key branching residue (Glu-286) and (re)orientation of water 
      molecules in the hydrophobic cavity. Using a multifaceted set of computational 
      analyses that involve CcO embedded in either an implicit or explicit treatment of 
      lipid membrane, we show that neither Glu-286 nor active-site water likely 
      constitutes the gating element. Detailed energetic and structural analyses of the 
      simulation results indicate that the gating-relevant properties of these 
      structural motifs observed in previous work are likely a result of the simplified 
      computational models employed in those studies.
CI  - Copyright (c) 2011 Biophysical Society. Published by Elsevier Inc. All rights 
      reserved.
FAU - Yang, Shuo
AU  - Yang S
AD  - BACTER Graduate Program, University of Wisconsin, Madison, Wisconsin, USA.
FAU - Cui, Qiang
AU  - Cui Q
LA  - eng
GR  - R01 GM084028/GM/NIGMS NIH HHS/United States
GR  - R01-GM084028/GM/NIGMS NIH HHS/United States
PT  - Journal Article
PT  - Research Support, N.I.H., Extramural
PT  - Research Support, U.S. Gov't, Non-P.H.S.
PL  - United States
TA  - Biophys J
JT  - Biophysical journal
JID - 0370626
RN  - 0 (Proton Pumps)
RN  - 059QF0KO0R (Water)
RN  - 3KX376GY7L (Glutamic Acid)
RN  - EC 1.9.3.1 (Electron Transport Complex IV)
SB  - IM
MH  - Catalytic Domain
MH  - Crystallography, X-Ray
MH  - Electron Transport Complex IV/*chemistry
MH  - Glutamic Acid/*chemistry
MH  - Ion Channel Gating/*physiology
MH  - Protein Conformation
MH  - Proton Pumps/*chemistry
MH  - Rhodobacter sphaeroides/*enzymology
MH  - *Rotation
MH  - Static Electricity
MH  - Structure-Activity Relationship
MH  - Water/*chemistry
PMC - PMC3127198
EDAT- 2011/07/05 06:00
MHDA- 2011/10/20 06:00
PMCR- 2012/07/06
CRDT- 2011/07/05 06:00
PHST- 2011/03/03 00:00 [received]
PHST- 2011/05/04 00:00 [revised]
PHST- 2011/05/05 00:00 [accepted]
PHST- 2011/07/05 06:00 [entrez]
PHST- 2011/07/05 06:00 [pubmed]
PHST- 2011/10/20 06:00 [medline]
PHST- 2012/07/06 00:00 [pmc-release]
AID - S0006-3495(11)00563-7 [pii]
AID - BPJ2885 [pii]
AID - 10.1016/j.bpj.2011.05.004 [doi]
PST - ppublish
SO  - Biophys J. 2011 Jul 6;101(1):61-9. doi: 10.1016/j.bpj.2011.05.004.