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TitleDiscovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
Journal, issue, pagesACS Med Chem Lett, Vol. 8, Page 338-343, Year 2017
Publish dateJan 17, 2017 (structure data deposition date)
AuthorsMobitz, H. / Machauer, R. / Holzer, P. / Vaupel, A. / Stauffer, F. / Ragot, C. / Caravatti, G. / Scheufler, C. / Fernandez, C. / Hommel, U. ...Mobitz, H. / Machauer, R. / Holzer, P. / Vaupel, A. / Stauffer, F. / Ragot, C. / Caravatti, G. / Scheufler, C. / Fernandez, C. / Hommel, U. / Tiedt, R. / Beyer, K.S. / Chen, C. / Zhu, H. / Gaul, C.
External linksACS Med Chem Lett / PubMed:28337327
MethodsX-ray diffraction
Resolution2.09 - 2.19 Å
Structure data

PDB-5mvs:
Crystal structure of Dot1L in complex with adenosine and inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine]
Method: X-RAY DIFFRACTION / Resolution: 2.18 Å

PDB-5mw3:
Crystal structure of Dot1L in complex with inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine] and inhibitor CPD2 [(R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine]
Method: X-RAY DIFFRACTION / Resolution: 2.09 Å

PDB-5mw4:
Crystal structure of Dot1L in complex with inhibitor CPD7 [N-(3-(((R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)(methyl)amino)propyl)-2-(3-(2-chloro-3-(2-methylpyridin-3-yl)benzo[b]thiophen-5-yl)ureido)acetamide]
Method: X-RAY DIFFRACTION / Resolution: 2.19 Å

Chemicals

ChemComp-ADN:
ADENOSINE

ChemComp-5JJ:
N~6~-(2,6-dichlorophenyl)-N~6~-(pent-2-yn-1-yl)quinoline-4,6-diamine

ChemComp-TLA:
L(+)-TARTARIC ACID

ChemComp-HOH:
WATER

ChemComp-5JT:
(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine

ChemComp-5JU:
N~2~-{[2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophen-5-yl]carbamoyl}-N-(3-{methyl[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino}propyl)glycinamide

ChemComp-SO4:
SULFATE ION

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / inhibitor / complex / methyltransferase

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