+Search query
-Structure paper
Title | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations. |
---|---|
Journal, issue, pages | J Chem Theory Comput, Vol. 15, Page 4646-4659, Year 2019 |
Publish date | Sep 5, 2018 (structure data deposition date) |
![]() | Gobbo, D. / Piretti, V. / Di Martino, R.M.C. / Tripathi, S.K. / Giabbai, B. / Storici, P. / Demitri, N. / Girotto, S. / Decherchi, S. / Cavalli, A. |
![]() | ![]() ![]() |
Methods | X-ray diffraction |
Resolution | 2.35 - 3.2 Å |
Structure data | ![]() PDB-6hk3: ![]() PDB-6hk4: ![]() PDB-6hk7: |
Chemicals | ![]() ChemComp-G8B: ![]() ChemComp-MLI: ![]() ChemComp-GOL: ![]() ChemComp-CL: ![]() ChemComp-DMS: ![]() ChemComp-HOH: ![]() ChemComp-G8E: ![]() ChemComp-G8N: |
Source |
|
![]() | TRANSFERASE / GSK 3B / Complex / pyrazine / inhibitor |