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Structure paper

TitleKallikrein 5 inhibitors identified through structure based drug design in search for a treatment for Netherton Syndrome.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 29, Page 821-825, Year 2019
Publish dateJan 16, 2019 (structure data deposition date)
AuthorsWhite, G.V. / Edgar, E.V. / Holmes, D.S. / Lewell, X.Q. / Liddle, J. / Polyakova, O. / Smith, K.J. / Thorpe, J.H. / Walker, A.L. / Wang, Y. ...White, G.V. / Edgar, E.V. / Holmes, D.S. / Lewell, X.Q. / Liddle, J. / Polyakova, O. / Smith, K.J. / Thorpe, J.H. / Walker, A.L. / Wang, Y. / Young, R.J. / Hovnanian, A.
External linksBioorg. Med. Chem. Lett. / PubMed:30691925
MethodsX-ray diffraction
Resolution1.82 - 2.27 Å
Structure data

PDB-6qh9:
Crystal Structure of Human Kallikrein 6 in complex with GSK3239861A
Method: X-RAY DIFFRACTION / Resolution: 2.27 Å

PDB-6qha:
Crystal Structure of Human Kallikrein 6 in complex with GSK3205388B
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-6qhb:
Crystal Structure of Human Kallikrein 6 in complex with GSK578724A
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-6qhc:
Crystal Structure of Human Kallikrein 6 in complex with GSK358180B
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

Chemicals

ChemComp-UNX:
Unknown entry

ChemComp-J2N:
(3~{S})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide

ChemComp-J3B:
(3~{R})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-J2Q:
~{N}-(4-carbamimidoylphenyl)-3-ethoxy-2-oxidanyl-benzamide

ChemComp-J2W:
~{N}-(4-carbamimidoylphenyl)-3-methoxy-2-oxidanyl-benzamide

ChemComp-135:
N-(4-CARBAMIMIDOYL-PHENYL)-2-HYDROXY-BENZAMIDE

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

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

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