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Structure paper

TitleFrom a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Journal, issue, pagesNat Commun, Vol. 14, Page 3079-3079, Year 2023
Publish dateApr 7, 2022 (structure data deposition date)
AuthorsSaez-Ayala, M. / Hoffer, L. / Abel, S. / Ben Yaala, K. / Sicard, B. / Andrieu, G.P. / Latiri, M. / Davison, E.K. / Ciufolini, M.A. / Bremond, P. ...Saez-Ayala, M. / Hoffer, L. / Abel, S. / Ben Yaala, K. / Sicard, B. / Andrieu, G.P. / Latiri, M. / Davison, E.K. / Ciufolini, M.A. / Bremond, P. / Rebuffet, E. / Roche, P. / Derviaux, C. / Voisset, E. / Montersino, C. / Castellano, R. / Collette, Y. / Asnafi, V. / Betzi, S. / Dubreuil, P. / Combes, S. / Morelli, X.
External linksNat Commun / PubMed:37248212
MethodsX-ray diffraction
Resolution1.7 - 2.18 Å
Structure data

PDB-7zi1:
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the dCKi1 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-7zi2:
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the dCKi2 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.18 Å

PDB-7zi3:
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0642 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-7zi5:
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0274 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-7zi6:
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0325 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-7zi7:
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0345 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7zi8:
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0602 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

PDB-7zi9:
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0624 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7zia:
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0634 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-7zib:
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0635 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

Chemicals

ChemComp-UDP:
URIDINE-5'-DIPHOSPHATE / UDP*YM

ChemComp-JCA:
N-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-J7W:
N-[3-[[4-[4,6-bis(azanyl)pyrimidin-2-yl]-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

ChemComp-J98:
2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine

ChemComp-J9I:
4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,3-thiazol-2-amine

ChemComp-JAQ:
4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-1,3-thiazol-2-amine

ChemComp-JCM:
4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-N-propyl-1,3-thiazol-2-amine

ChemComp-J5U:
2-[2-[[2-methyl-5-[6-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine

ChemComp-J6M:
2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine

ChemComp-J29:
2-[2-[[2-methyl-5-[6-(4-methylpiperazin-1-yl)sulfonylpyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine

ChemComp-J7I:
2-[2-[[5-[3-methoxy-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-2-methyl-phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Inhibitor

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