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TitleDevelopment of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 417-429, Year 2021
Publish dateJun 1, 2020 (structure data deposition date)
AuthorsDietrich, J.D. / Longenecker, K.L. / Wilson, N.S. / Goess, C. / Panchal, S.C. / Swann, S.L. / Petros, A.M. / Hobson, A.D. / Ihle, D. / Song, D. ...Dietrich, J.D. / Longenecker, K.L. / Wilson, N.S. / Goess, C. / Panchal, S.C. / Swann, S.L. / Petros, A.M. / Hobson, A.D. / Ihle, D. / Song, D. / Richardson, P. / Comess, K.M. / Cox, P.B. / Dombrowski, A. / Sarris, K. / Donnelly-Roberts, D.L. / Duignan, D.B. / Gomtsyan, A. / Jung, P. / Krueger, A.C. / Mathieu, S. / McClure, A. / Stoll, V.S. / Wetter, J. / Mankovich, J.A. / Hajduk, P.J. / Vasudevan, A. / Stoffel, R.H. / Sun, C.
External linksJ. Med. Chem. / PubMed:33378180
MethodsX-ray diffraction
Resolution2.75 - 2.93 Å
Structure data

PDB-6x81:
Crystal Structure of TNFalpha with isoquinoline compound 2
Method: X-RAY DIFFRACTION / Resolution: 2.81 Å

PDB-6x82:
Crystal Structure of TNFalpha with isoquinoline compound 4
Method: X-RAY DIFFRACTION / Resolution: 2.75 Å

PDB-6x83:
Crystal Structure of TNFalpha with fragment compound 6
Method: X-RAY DIFFRACTION / Resolution: 2.83 Å

PDB-6x85:
Crystal Structure of TNFalpha with indolinone compound 9
Method: X-RAY DIFFRACTION / Resolution: 2.85 Å

PDB-6x86:
Crystal Structure of TNFalpha with indolinone compound 11
Method: X-RAY DIFFRACTION / Resolution: 2.93 Å

Chemicals

ChemComp-UTJ:
[4-(isoquinolin-8-yl)phenyl]acetonitrile

ChemComp-HOH:
WATER

ChemComp-UTM:
8-[4-(2-{5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy}ethyl)phenyl]isoquinoline

ChemComp-UTS:
1-benzyl-1H-benzimidazole

ChemComp-UTV:
1-{[2-(difluoromethoxy)phenyl]methyl}-2,2-dimethyl-1,2-dihydro-3H-indol-3-one

ChemComp-UTY:
3-[(6-{2-[(3R)-4-(hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl}-2,2-dimethyl-3-oxo-2,3-dihydro-1H-indol-1-yl)methyl]pyridine-2-carbonitrile

Source
  • homo sapiens (human)
KeywordsCYTOKINE / Trimer / inhibitor complex

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