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Structure paper

TitleDesign and development of a series of borocycles as selective, covalent kallikrein 5 inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 29, Page 126675-126675, Year 2019
Publish dateAug 15, 2019 (structure data deposition date)
AuthorsWalker, A.L. / Denis, A. / Bingham, R.P. / Boulliot, A. / Edgar, E.V. / Ferrie, A. / Holmes, D.S. / Laroze, A. / Liddle, J. / Fouchet, M.H. ...Walker, A.L. / Denis, A. / Bingham, R.P. / Boulliot, A. / Edgar, E.V. / Ferrie, A. / Holmes, D.S. / Laroze, A. / Liddle, J. / Fouchet, M.H. / Moquette, A. / Nassau, P. / Pearce, A.C. / Polyakova, O. / Smith, K.J. / Thomas, P. / Thorpe, J.H. / Trottet, L. / Wang, Y. / Hovnanian, A.
External linksBioorg. Med. Chem. Lett. / PubMed:31521475
MethodsX-ray diffraction
Resolution1.84 - 2.26 Å
Structure data

PDB-6skb:
Crystal Structure of Human Kallikrein 6 (N217D/I218Y/K224R) in complex with GSK3496783A
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-6skc:
Crystal Structure of Human Kallikrein 6 (I218Y) in complex with GSK3448330A
Method: X-RAY DIFFRACTION / Resolution: 2.18 Å

PDB-6skd:
Crystal Structure of Human Kallikrein 6 (I218Y) in complex with GSK3397892A
Method: X-RAY DIFFRACTION / Resolution: 2.26 Å

Chemicals

ChemComp-LH5:
4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide

ChemComp-RH5:
4-[(3~{R})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-LH8:
4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]benzenecarboximidamide

ChemComp-BEN:
BENZAMIDINE

ChemComp-UNX:
Unknown entry

ChemComp-LH2:
4-[[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Protease / Inhibitor / Complex

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