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Structure paper

TitleTheoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach
Journal, issue, pagesJ Chem Inf Model, Vol. 57, Page 2996-3010, Year 2017
Publish dateMay 18, 2017 (structure data deposition date)
AuthorsWatanabe, C. / Watanabe, H. / Fukuzawa, K. / Parker, L.J. / Okiyama, Y. / Yuki, H. / Yokoyama, S. / Nakano, H. / Tanaka, S. / Honma, T.
External linksJ Chem Inf Model / PubMed:29111719
MethodsX-ray diffraction
Resolution2 - 2.2 Å
Structure data

PDB-5vua:
Pim1 Kinase in complex with a benzofuranone inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-5vub:
Pim1 Kinase in complex with a benzofuranone inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-5vuc:
Pim1 Kinase in complex with a benzofuranone inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-PO4:
PHOSPHATE ION

ChemComp-8GX:
(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-c]pyridin-3-ylmethylidene)-1-benzofuran-3-one

ChemComp-HOH:
WATER

ChemComp-8GU:
(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one

ChemComp-8GR:
(2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Pim1 kinase / kinase inhibitor

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