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Structure paper

TitleNovel Autotaxin Inhibitors for the Treatment of Osteoarthritis Pain: Lead Optimization via Structure-Based Drug Design.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 7, Page 857-861, Year 2016
Publish dateJul 27, 2016 (structure data deposition date)
AuthorsJones, S.B. / Pfeifer, L.A. / Bleisch, T.J. / Beauchamp, T.J. / Durbin, J.D. / Klimkowski, V.J. / Hughes, N.E. / Rito, C.J. / Dao, Y. / Gruber, J.M. ...Jones, S.B. / Pfeifer, L.A. / Bleisch, T.J. / Beauchamp, T.J. / Durbin, J.D. / Klimkowski, V.J. / Hughes, N.E. / Rito, C.J. / Dao, Y. / Gruber, J.M. / Bui, H. / Chambers, M.G. / Chandrasekhar, S. / Lin, C. / McCann, D.J. / Mudra, D.R. / Oskins, J.L. / Swearingen, C.A. / Thirunavukkarasu, K. / Norman, B.H.
External linksAcs Med. Chem. Lett. / PubMed:27660691
MethodsX-ray diffraction
Resolution2.41 - 3.06 Å
Structure data

PDB-5l0b:
Crystal Structure of Autotaxin and Compound 1
Method: X-RAY DIFFRACTION / Resolution: 2.41 Å

PDB-5l0e:
Crystal Structure of Autotaxin and Compound 1
Method: X-RAY DIFFRACTION / Resolution: 3.06 Å

PDB-5l0k:
Crystal Structure of Autotaxin and Compound PF-8380
Method: X-RAY DIFFRACTION / Resolution: 2.73 Å

Chemicals

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-6ZM:
1-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}ethan-1-one

ChemComp-ZN:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-6ZN:
6-(3-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}propanoyl)-1,3-benzoxazol-2(3H)-one

ChemComp-CA:
Unknown entry

ChemComp-6ZO:
(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate

ChemComp-EPE:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH buffer*YM

Source
  • rattus norvegicus (Norway rat)
KeywordsHYDROLASE/HYDROLASE inhibitor / phospholipase / HYDROLASE-HYDROLASE inhibitor complex

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