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TitleIntracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 7976-7997, Year 2019
Publish dateMar 30, 2018 (structure data deposition date)
AuthorsWeinstabl, H. / Treu, M. / Rinnenthal, J. / Zahn, S.K. / Ettmayer, P. / Bader, G. / Dahmann, G. / Kessler, D. / Rumpel, K. / Mischerikow, N. ...Weinstabl, H. / Treu, M. / Rinnenthal, J. / Zahn, S.K. / Ettmayer, P. / Bader, G. / Dahmann, G. / Kessler, D. / Rumpel, K. / Mischerikow, N. / Savarese, F. / Gerstberger, T. / Mayer, M. / Zoephel, A. / Schnitzer, R. / Sommergruber, W. / Martinelli, P. / Arnhof, H. / Peric-Simov, B. / Hofbauer, K.S. / Garavel, G. / Scherbantin, Y. / Mitzner, S. / Fett, T.N. / Scholz, G. / Bruchhaus, J. / Burkard, M. / Kousek, R. / Ciftci, T. / Sharps, B. / Schrenk, A. / Harrer, C. / Haering, D. / Wolkerstorfer, B. / Zhang, X. / Lv, X. / Du, A. / Li, D. / Li, Y. / Quant, J. / Pearson, M. / McConnell, D.B.
External linksJ. Med. Chem. / PubMed:31365252
MethodsX-ray diffraction
Resolution1.42 - 2.15 Å
Structure data

PDB-6cwa:
CRYSTAL STRUCTURE PHGDH IN COMPLEX WITH NADH AND 3-PHOSPHOGLYCERATE AT 1.77 A RESOLUTION
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-6rih:
Crystal structure of PHGDH in complex with compound 9
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-6rj2:
Crystal structure of PHGDH in complex with compound 40
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-6rj3:
Crystal structure of PHGDH in complex with compound 15
Method: X-RAY DIFFRACTION / Resolution: 1.42 Å

PDB-6rj5:
Crystal structure of PHGDH in complex with compound 39
Method: X-RAY DIFFRACTION / Resolution: 1.89 Å

PDB-6rj6:
Crystal structure of PHGDH in complex with BI-4924
Method: X-RAY DIFFRACTION / Resolution: 1.984 Å

Chemicals

ChemComp-3PG:
3-PHOSPHOGLYCERIC ACID

ChemComp-NAI:
1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE

ChemComp-HOH:
WATER

ChemComp-K4T:
~{N}-cyclopropyl-2-methyl-5-phenyl-pyrazole-3-carboxamide

ChemComp-SO4:
SULFATE ION

ChemComp-K52:
~{N}-[(1~{R})-1-[4-(ethanoylsulfamoyl)phenyl]ethyl]-2-methyl-5-phenyl-pyrazole-3-carboxamide

ChemComp-K58:
4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid

ChemComp-K5N:
2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide

ChemComp-K5K:
2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / PHGDH / Protein-Ligand complex / Dehydrogenase

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