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TitleCharacterization of Covalent Pyrazolopyrimidine-MKK7 Complexes and a Report on a Unique DFG-in/Leu-in Conformation of Mitogen-Activated Protein Kinase Kinase 7 (MKK7).
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 5541-5546, Year 2019
Publish dateJan 10, 2019 (structure data deposition date)
AuthorsWolle, P. / Engel, J. / Smith, S. / Goebel, L. / Hennes, E. / Lategahn, J. / Rauh, D.
External linksJ. Med. Chem. / PubMed:31083997
MethodsX-ray diffraction
Resolution2.1 - 2.7 Å
Structure data

PDB-6qfl:
Structure of the mitogen activated kinase kinase 7 active conformation
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-6qfr:
Structure of the mitogen activated kinase kinase 7 dfg-out conformation
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-6qft:
Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidin 1b
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-6qg4:
Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidine inhibitor 1h
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-6qg7:
Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidine 1k
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-6qho:
Dual specificity mitogen-activated protein kinase kinase 7 in complex with pyrazolopyrimidine 1a
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-6qhr:
Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidine 1m
Method: X-RAY DIFFRACTION / Resolution: 2.52 Å

Chemicals

ChemComp-HOH:
WATER / Water

ChemComp-J0B:
1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one

ChemComp-J0E:
1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

ChemComp-6HL:
(R)-1-(3-(4-amino-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one

ChemComp-J3H:
1-[(3~{R})-3-(4-azanylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one

ChemComp-J3N:
1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Protein Kinase / Kinase / MKK7

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