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Structure paper

TitleNVP-BHG712: Effects of Regioisomers on the Affinity and Selectivity toward the EPHrin Family.
Journal, issue, pagesChemMedChem, Vol. 13, Page 1629-1633, Year 2018
Publish dateFeb 4, 2018 (structure data deposition date)
AuthorsTroster, A. / Heinzlmeir, S. / Berger, B.T. / Gande, S.L. / Saxena, K. / Sreeramulu, S. / Linhard, V. / Nasiri, A.H. / Bolte, M. / Muller, S. ...Troster, A. / Heinzlmeir, S. / Berger, B.T. / Gande, S.L. / Saxena, K. / Sreeramulu, S. / Linhard, V. / Nasiri, A.H. / Bolte, M. / Muller, S. / Kuster, B. / Medard, G. / Kudlinzki, D. / Schwalbe, H.
External linksChemMedChem / PubMed:29928781
MethodsX-ray diffraction
Resolution1.038 - 1.556 Å
Structure data

PDB-6fnf:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with NVP-BHG712
Method: X-RAY DIFFRACTION / Resolution: 1.556 Å

PDB-6fng:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with an isomer of NVP-BHG712
Method: X-RAY DIFFRACTION / Resolution: 1.038 Å

PDB-6fnh:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with a pyrazolo[3,4-d]pyrimidine fragment of NVP-BHG712
Method: X-RAY DIFFRACTION / Resolution: 1.379 Å

PDB-6fni:
Crystal Structure of Ephrin B4 (EphB4) Receptor Protein Kinase with NVP-BHG712
Method: X-RAY DIFFRACTION / Resolution: 1.468 Å

PDB-6fnj:
Crystal Structure of Ephrin B4 (EphB4) Receptor Protein Kinase with an isomer of NVP-BHG712
Method: X-RAY DIFFRACTION / Resolution: 1.239 Å

PDB-6fnk:
Crystal Structure of Ephrin B4 (EphB4) Receptor Protein Kinase with a pyrazolo[3,4-d]pyrimidine fragment of NVP-BHG712
Method: X-RAY DIFFRACTION / Resolution: 1.049 Å

PDB-6fnl:
Crystal Structure of Ephrin B4 (EphB4) Receptor Protein Kinase
Method: X-RAY DIFFRACTION / Resolution: 1.269 Å

PDB-6fnm:
Crystal Structure of Ephrin B4 (EphB4) Receptor Protein Kinase with Dasatinib
Method: X-RAY DIFFRACTION / Resolution: 1.157 Å

Chemicals

ChemComp-DXH:
4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide

ChemComp-HOH:
WATER

ChemComp-DWT:
4-methyl-3-[(2-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-DXK:
1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-amine

ChemComp-1N1:
N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE / medication*YM

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Inhibitor / Complex / Protein Tyrosine Kinase

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