Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase‐trimethoprim, a drug‐receptor system

Proteins: Structure, Function, and Bioinformatics

Volumn 4, Issue 1, 1988, Pages 31-47

  Dauber‐Osguthorpe, Pnina ^a,b   Roberts, Victoria A ^a,c   Osguthorpe, David J ^a,b   Wolff, Jon ^a,d   Genest, Moniqe ^a,e   Hagler, Arnold T ^a  

^a AGOURON PHARMACEUTICALS INC   (United States)

^b UNIVERSITY OF BATH   (United Kingdom)

^c SCRIPPS RESEARCH INSTITUTE   (United States)

^d UNIVERSITY OF CALIFORNIA   (United States)

^e UNIVERSITÉ D'ORLÉANS   (France)

Author keywords

dihydrofolate reductase; protein simulation

Indexed keywords

DIHYDROFOLATE REDUCTASE; DRUG RECEPTOR; TRIMETHOPRIM;

DRUG PROTEIN BINDING; ESCHERICHIA COLI; NONHUMAN;

COMPUTER SIMULATION; ESCHERICHIA COLI; LIGANDS; MODELS, MOLECULAR; RECEPTORS, DRUG; SOLVENTS; SUPPORT, NON-U.S. GOV'T; SUPPORT, U.S. GOV'T, NON-P.H.S.; SUPPORT, U.S. GOV'T, P.H.S.; TETRAHYDROFOLATE DEHYDROGENASE; THERMODYNAMICS; TRIMETHOPRIM;

EID: 0023769808     PISSN: 08873585     EISSN: 10970134     Source Type: Journal    
DOI: 10.1002/prot.340040106     Document Type: Article

References (44)

1. Design of peptide analogs: Theoretical simulation of conformation, energetics, and dynamics
2. Dynamics and conformational energetics of a peptide hormone
3. Thymidylate synthetase
4. Dihydrofolate reductase: Binding of substrates and inhibitors and catalytic mechanism
5. Inhibitors binding analysis of dihydrofolate reductases from various species
6. Metabolite antagonism by enzyme inhibition
7. Dihydrofolate reductase
8. Dihydrofolate reductase inhibitors as potential drugs
9. Recent progress in the medicinal chemistry of 2,4‐diaminopyrimidines
10. Refined crystal structures of Escherichia coli and chicken liver dihydrofolate reducatase containing bound trimethoprim
11. Dihydrofolate reductase: X‐ray structure of the binary complex with methotrexate
12. Dihydrofolate reductase from Lactobacillus casei: X‐ray structure of the enzyme methotrexate NADPH complex
13. Dihydrofolate reductase from Lactobacillus casei: stereochemistry of NADPH binding
14. Crystal structure of avian dihydrofolate reductase containing phenyltriazine and NADPH
15. Crystal structure of E. coli and L casei dihydrofolate reductase refined at 1.7 Å resolution. I. General features and binding of methotrexate
16. Crystal structure of E. coli and L. casei dihydrofolate reductase refined at 1.7 Å resolution for catalysis
17. Energy functions for peptides and proteins. I. Derivation of a consistent force field including the hydrogen bond form amide crystals
18. Energy functions for peptides and proteins. II. The amide hydrogen bond and calculation of amide crystal properties
19. Consistent force field studies of intermolecular forces in hydrogen bonded crystals. 1. Carboxylic acids, amides, and the CO ⃛HO hydrogen bonds
20. Consistent force field studies of intermolecular forces in hydrogen bonded crystals. 2. A benchmark for the objective comparison of alternative force fields
21. Consistent force field studies of intermolecular forces in hydrogen bonded crystals. 3. The CO ⃛HO hydrogen bond and the analysis of the energetics and packing of carboxylic acids
22. Computer simulation of the conformational properties of oligopeptides. Comparison of theoretical methods and analysis of experimental results
23. A comparison of the binding of the ligand trimethoprim to bacterial and vertebrate dihydrofolate reducatase
24. Active site dynamics in protein molecules: A stochastic boundary
25. Interaction of L‐ and D‐N‐ Acetyltryptophanamide with alpha‐chymotrypsin
26. Crystal structure of bovine trypsinogen at 1.8 Å resolution, II. Crystallographic refinement, refined crystal structure and comparison with bovine trypsin
27. Structure of bovine trypsinogen at 1.9 Å resolution
28. Structure of myoglobin from sperm whale
29. Structure and refinement and refinement of oxymyoglobin at 1.6 Å resolution
30. The refined crystal structure of ribonuclease A at 2.0 Å resolution
31. Ribonuclease A.: Least squares refinement of the structure at 1.45 Å resolution
32. The geometry of the reactive site and of the peptide groups in trypsin, trypsinogen and its complex with inhibitors
33. On the disordered activation domain in trypsinogen: Chemical labelling and low‐temperature crystallography
34. Bovine chymotrypsinogen A, X‐ray crystal structure analysis and refinement of a new crystal form at 1.8 Å resolution
35. Models for the binding of methotrexate to Escherichia coli dihydrofolate reductase. Direct effect of carboxylate of ASP 27 Upon UV spectrum of methotrexate
36. The crystal and molecular structure of the antifolate dug trimethoprim, a neutron diffraction study
37. Molecular mechanics simulation of protein‐ligand interactions: Binding of thyroid hormones analogues to prealbumin
38. Dynamics and design of enzymes and inhibitors
39. Calculation of the relative change in binding free energy of a protein‐ inhibitor complex