Theoretical studies of cyclic adenosine monophosphate dependent protein kinase: native enzyme and ground-state and transition-state analogues.

scientific article published in February 2014

Theoretical studies of cyclic adenosine monophosphate dependent protein kinase: native enzyme and ground-state and transition-state analogues. is …
instance of (P31):
scholarly articleQ13442814

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P356DOI10.1039/C3DT52358F
P698PubMed publication ID24202867
P5875ResearchGate publication ID258349444

P50authorCharles Edwin WebsterQ59555641
P2093author name stringKatherine N Leigh
P2860cites workDensity functional study of the enzymatic reaction catalyzed by a cyclin-dependent kinaseQ44479546
The role of the putative catalytic base in the phosphoryl transfer reaction in a protein kinase: first-principles calculationsQ44546562
Insights into the phosphoryl-transfer mechanism of cAMP-dependent protein kinase from quantum chemical calculations and molecular dynamics simulationsQ44726294
How does the cAMP-dependent protein kinase catalyze the phosphorylation reaction: an ab initio QM/MM studyQ45247730
Anionic charge is prioritized over geometry in aluminum and magnesium fluoride transition state analogs of phosphoryl transfer enzymesQ46719706
Phosphorylation reaction in cAPK protein kinase-free energy quantum mechanical/molecular mechanics simulationsQ46914217
Computational study of the phosphoryl transfer catalyzed by a cyclin-dependent kinaseQ50086214
Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elementsQ51158562
Charge-balanced metal fluoride complexes for protein kinase A with adenosine diphosphate and substrate peptide SP20.Q54473450
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functionsQ56879276
A DFT study of the applicability of the charge balance model in two-metal enzymes: The case of cAMP-dependent protein kinaseQ57990971
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron densityQ21708802
The protein kinase complement of the human genomeQ24324497
Density-functional thermochemistry. III. The role of exact exchangeQ25938987
Crystal structure of a transition state mimic of the catalytic subunit of cAMP-dependent protein kinaseQ27638364
Atomic details of near-transition state conformers for enzyme phosphoryl transfer revealed by Formula rather than by phosphoranesQ27659897
Transition state analogue structures of human phosphoglycerate kinase establish the importance of charge balance in catalysisQ27660571
Briefly Bound to Activate: Transient Binding of a Second Catalytic Magnesium Activates the Structure and Dynamics of CDK2 Kinase for CatalysisQ27667818
Insights into the Phosphoryl Transfer Catalyzed by cAMP-Dependent Protein Kinase: An X-ray Crystallographic Study of Complexes with Various Metals and Peptide Substrate SP20Q27678138
A transition path ensemble study reveals a linchpin role for Mg(2+) during rate-limiting ADP release from protein kinase A.Q30492210
Kinetic and catalytic mechanisms of protein kinasesQ34465987
Insights into the phosphoryl transfer mechanism of cyclin-dependent protein kinases from ab initio QM/MM free-energy studiesQ35608093
How does activation loop phosphorylation modulate catalytic activity in the cAMP-dependent protein kinase: a theoretical studyQ36458259
Influence of key residues on the reaction mechanism of the cAMP-dependent protein kinaseQ41954017
MgF(3)(-) and alpha-galactose 1-phosphate in the active site of beta-phosphoglucomutase form a transition state analogue of phosphoryl transferQ43256007
Physical nature of intermolecular interactions within cAMP-dependent protein kinase active site: differential transition state stabilization in phosphoryl transfer reaction.Q43500433
P433issue8
P407language of work or nameEnglishQ1860
P304page(s)3039-3043
P577publication date2014-02-01
P1433published inDalton TransactionsQ282900
P1476titleTheoretical studies of cyclic adenosine monophosphate dependent protein kinase: native enzyme and ground-state and transition-state analogues
P478volume43

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cites work (P2860)
Q39013099Metal Fluorides as Analogues for Studies on Phosphoryl Transfer Enzymes.
Q39181456Metal Fluorides: Tools for Structural and Computational Analysis of Phosphoryl Transfer Enzymes.
Q54959210Synthesis, structure and reactivity of a terminal magnesium fluoride compound, [TpBut,Me]MgF: hydrogen bonding, halogen bonding and C-F bond formation.

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