PMID- 15228962
OWN - NLM
STAT- MEDLINE
DCOM- 20050111
LR  - 20131121
IS  - 0301-4622 (Print)
IS  - 0301-4622 (Linking)
VI  - 110
IP  - 3
DP  - 2004 Aug 1
TI  - A quantum chemical study of the water-assisted mechanism in one-carbon unit 
      transfer reaction catalyzed by glycinamide ribonucleotide transformylase.
PG  - 259-66
AB  - A theoretical study for the water-assisted mechanism in one-carbon unit transfer 
      reaction catalyzed by glycinamide ribonucleotide transformylase (GAR Tfase) is 
      investigated in which the proton transfers in an indirect way and the energy 
      barrier for each transition state has been lowered about 80-100 kJ/mol when 
      compared with the corresponding one in a no-water-involved mechanism. There are 
      two possible pathways in each mechanism: one is concerted and the other is 
      stepwise. Our results have verified the presumption from experiments that one 
      water molecule can assist to achieve the whole reaction. Because the addition of 
      this water molecule in the transition states can relax the strong strain in the 
      unstable system and greatly lowered the energy barrier. The water-assisted paths 
      are preferable to the no-water-involved ones and the bulk solvent effect of water 
      is also discussed.
FAU - Qiao, Qing An
AU  - Qiao QA
AD  - Institute of Theoretical Chemistry, Shandong University, Jinan 250100, China.
FAU - Cai, Zheng Ting
AU  - Cai ZT
FAU - Feng, Da Cheng
AU  - Feng DC
FAU - Jiang, Yuan Sheng
AU  - Jiang YS
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PL  - Netherlands
TA  - Biophys Chem
JT  - Biophysical chemistry
JID - 0403171
RN  - 059QF0KO0R (Water)
RN  - 7440-44-0 (Carbon)
RN  - EC 2.1.2.- (Hydroxymethyl and Formyl Transferases)
RN  - EC 2.1.2.2 (Phosphoribosylglycinamide Formyltransferase)
SB  - IM
MH  - Carbon/*chemistry
MH  - Catalysis
MH  - Hydroxymethyl and Formyl Transferases/*chemistry/*metabolism
MH  - Models, Chemical
MH  - Molecular Structure
MH  - Phosphoribosylglycinamide Formyltransferase
MH  - *Quantum Theory
MH  - Water/*chemistry
EDAT- 2004/07/02 05:00
MHDA- 2005/01/12 09:00
CRDT- 2004/07/02 05:00
PHST- 2004/01/15 00:00 [received]
PHST- 2004/02/28 00:00 [revised]
PHST- 2004/03/03 00:00 [accepted]
PHST- 2004/07/02 05:00 [pubmed]
PHST- 2005/01/12 09:00 [medline]
PHST- 2004/07/02 05:00 [entrez]
AID - S030146220400081X [pii]
AID - 10.1016/j.bpc.2004.03.003 [doi]
PST - ppublish
SO  - Biophys Chem. 2004 Aug 1;110(3):259-66. doi: 10.1016/j.bpc.2004.03.003.