PMID- 17309257
OWN - NLM
STAT- MEDLINE
DCOM- 20070409
LR  - 20181113
IS  - 0002-7863 (Print)
IS  - 1520-5126 (Electronic)
IS  - 0002-7863 (Linking)
VI  - 129
IP  - 10
DP  - 2007 Mar 14
TI  - Storage of an excess proton in the hydrogen-bonded network of the d-pathway of 
      cytochrome C oxidase: identification of a protonated water cluster.
PG  - 2910-3
AB  - The mechanism of proton transport in the D-pathway of cytochrome c oxidase (CcO) 
      is further elucidated through examining a protonated water/hydroxyl cluster 
      inside the channel. The second generation multi-state empirical valence bond 
      (MS-EVB2) model was employed in a molecular dynamics study based on a 
      high-resolution X-ray structure to simulate the interaction of the excess proton 
      with the channel environment. Our results indicate that a hydrogen-bonded network 
      consisting of about 5 water molecules surrounded by three side chains and two 
      backbone groups (S197, S200, S201, F108) is involved in storage and translocation 
      of an excess proton to the extracellular side of CcO.
FAU - Xu, Jiancong
AU  - Xu J
AD  - Department of Chemistry and Center for Biophysical Modeling and Simulation, 315 
      South 1400 East Room 2020, University of Utah, Salt Lake City, Utah 84112-0850, 
      USA.
FAU - Sharpe, Martyn A
AU  - Sharpe MA
FAU - Qin, Ling
AU  - Qin L
FAU - Ferguson-Miller, Shelagh
AU  - Ferguson-Miller S
FAU - Voth, Gregory A
AU  - Voth GA
LA  - eng
GR  - GM26916/GM/NIGMS NIH HHS/United States
GR  - R01 GM053148/GM/NIGMS NIH HHS/United States
GR  - GM053148/GM/NIGMS NIH HHS/United States
GR  - R37 GM026916-29/GM/NIGMS NIH HHS/United States
GR  - R01 GM053148-13/GM/NIGMS NIH HHS/United States
GR  - R37 GM026916/GM/NIGMS NIH HHS/United States
GR  - R01 GM026916/GM/NIGMS NIH HHS/United States
GR  - R01 GM053148-05/GM/NIGMS NIH HHS/United States
PT  - Journal Article
PT  - Research Support, N.I.H., Extramural
DEP - 20070220
PL  - United States
TA  - J Am Chem Soc
JT  - Journal of the American Chemical Society
JID - 7503056
RN  - 0 (Protons)
RN  - 059QF0KO0R (Water)
RN  - EC 1.9.3.1 (Electron Transport Complex IV)
SB  - IM
MH  - Computer Simulation
MH  - Electron Transport Complex IV/*chemistry/metabolism
MH  - Hydrogen Bonding
MH  - Models, Molecular
MH  - Molecular Structure
MH  - *Protons
MH  - Rhodobacter sphaeroides/enzymology
MH  - Water/*chemistry
PMC - PMC2556150
MID - NIHMS62058
EDAT- 2007/02/21 09:00
MHDA- 2007/04/10 09:00
PMCR- 2008/09/29
CRDT- 2007/02/21 09:00
PHST- 2007/02/21 09:00 [pubmed]
PHST- 2007/04/10 09:00 [medline]
PHST- 2007/02/21 09:00 [entrez]
PHST- 2008/09/29 00:00 [pmc-release]
AID - 10.1021/ja067360s [doi]
PST - ppublish
SO  - J Am Chem Soc. 2007 Mar 14;129(10):2910-3. doi: 10.1021/ja067360s. Epub 2007 Feb 
      20.