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Structure paper

TitleProtein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method.
Journal, issue, pagesJ. Mol. Graph. Model., Vol. 99, Page 107599-107599, Year 2020
Publish dateNov 24, 2017 (structure data deposition date)
AuthorsTakaya, D. / Niwa, H. / Mikuni, J. / Nakamura, K. / Handa, N. / Tanaka, A. / Yokoyama, S. / Honma, T.
External linksJ. Mol. Graph. Model. / PubMed:32348940
MethodsX-ray diffraction
Resolution1.927 - 2.574 Å
Structure data

PDB-5yv8:
Structure of CaMKK2 in complex with CKI-002
Method: X-RAY DIFFRACTION / Resolution: 1.927 Å

PDB-5yv9:
Structure of CaMKK2 in complex with CKI-009
Method: X-RAY DIFFRACTION / Resolution: 2.53 Å

PDB-5yva:
Structure of CaMKK2 in complex with CKI-010
Method: X-RAY DIFFRACTION / Resolution: 2.574 Å

PDB-5yvb:
Structure of CaMKK2 in complex with CKI-011
Method: X-RAY DIFFRACTION / Resolution: 2.02 Å

PDB-5yvc:
Structure of CaMKK2 in complex with CKI-012
Method: X-RAY DIFFRACTION / Resolution: 2.02 Å

Chemicals

ChemComp-91L:
1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

ChemComp-GOL:
GLYCEROL

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-91O:
5-chloro-2-methoxy-4[(1Z)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]aminobenzoic acid

ChemComp-91X:
3-(1H-tetrazol-5-yl)-10lambda~6~-thioxanthene-9,10,10-trione

ChemComp-92C:
(3Z)-5-chloro-3-[(1-methyl-1H-pyrazol-4-yl)methylidene]-1,3-dihydro-2H-indol-2-one

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-SU6:
3-{2,4-dimethyl-5-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / ATP-BINDING / KINASE / SERINE/THREONINE-PROTEIN KINASE / PROTEIN-INHIBITOR COMPLEX / CALCIUM/CALMODULIN-DEPENDENT PROTEIN KINASE KINASE 2 / CAMKK2

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