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Structure paper

TitleScaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation.
Journal, issue, pagesJ. Chem. Inf. Model., Vol. 63, Page 2828-2841, Year 2023
Publish dateFeb 23, 2023 (structure data deposition date)
AuthorsSun, S. / Fushimi, M. / Rossetti, T. / Kaur, N. / Ferreira, J. / Miller, M. / Quast, J. / van den Heuvel, J. / Steegborn, C. / Levin, L.R. ...Sun, S. / Fushimi, M. / Rossetti, T. / Kaur, N. / Ferreira, J. / Miller, M. / Quast, J. / van den Heuvel, J. / Steegborn, C. / Levin, L.R. / Buck, J. / Myers, R.W. / Kargman, S. / Liverton, N. / Meinke, P.T. / Huggins, D.J.
External linksJ. Chem. Inf. Model. / PubMed:37060320
MethodsX-ray diffraction
Resolution1.9 - 2.1 Å
Structure data

PDB-8cnh:
Crystal structure of human soluble adenylyl cyclase (sAC) in complex with inhibitor TDI-10512
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-8co7:
Crystal structure of human soluble adenylyl cyclase (sAC) in complex with inhibitor TDI-09066
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-8coj:
Crystal structure of human soluble adenylyl cyclase catalytic domain in complex with the inhibitor TDI-10228
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-8cot:
Complex of human soluble adenylyl cyclase 10 catalytic core with inhibitor TDI-10962
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-V6U:
methyl 2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-methyl-pyrazol-4-yl]methyl]benzoate

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

ChemComp-V9E:
4-chloranyl-6-[1-methyl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrimidin-2-amine

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-CL:
Unknown entry

ChemComp-VE1:
4-chloranyl-6-[4-[(3-fluorophenyl)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-amine

ChemComp-VBB:
2-(dimethylamino)ethyl 5-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-2-methyl-4-(phenylmethyl)pyrazole-3-carboxylate

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / cAMP / adenylyl cyclase / inhibitor / catalytic domain / sAC / inhibitor complex

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