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Structure paper

TitleInhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity.
Journal, issue, pagesBioorg. Chem., Vol. 110, Page 104813-104813, Year 2021
Publish dateApr 17, 2019 (structure data deposition date)
AuthorsPeng, C. / Li, Y.H. / Yu, C.W. / Cheng, Z.H. / Liu, J.R. / Hsu, J.L. / Hsin, L.W. / Huang, C.T. / Juan, H.F. / Chern, J.W. / Cheng, Y.S.
External linksBioorg. Chem. / PubMed:33774493
MethodsX-ray diffraction
Resolution1.73 - 2.297 Å
Structure data

PDB-6jvf:
Crystal structure of human apo MTH1
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-6jvg:
Crystal structure of human MTH1 in complex with compound MI0639
Method: X-RAY DIFFRACTION / Resolution: 1.844 Å

PDB-6jvh:
Crystal structure of human MTH1 in complex with compound MI0320
Method: X-RAY DIFFRACTION / Resolution: 2.04 Å

PDB-6jvi:
Crystal structure of human MTH1 in complex with compound MI0861
Method: X-RAY DIFFRACTION / Resolution: 2.249 Å

PDB-6jvj:
Crystal structure of human MTH1 in complex with compound MI1006
Method: X-RAY DIFFRACTION / Resolution: 2.297 Å

PDB-6jvk:
Crystal structure of human MTH1 in complex with compound MI1012
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-6jvl:
Crystal structure of human MTH1 in complex with compound MI1014
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6jvm:
Crystal structure of human MTH1 in complex with compound MI1016
Method: X-RAY DIFFRACTION / Resolution: 2.098 Å

PDB-6jvn:
Crystal structure of human MTH1 in complex with compound MI1020
Method: X-RAY DIFFRACTION / Resolution: 2.102 Å

PDB-6jvo:
Crystal structure of human MTH1 in complex with compound MI1022
Method: X-RAY DIFFRACTION / Resolution: 1.902 Å

PDB-6jvp:
Crystal structure of human MTH1 in complex with compound MI1024
Method: X-RAY DIFFRACTION / Resolution: 2.206 Å

PDB-6jvq:
Crystal structure of human MTH1 in complex with compound MI1025
Method: X-RAY DIFFRACTION / Resolution: 2.197 Å

PDB-6jvr:
Crystal structure of human MTH1 in complex with compound MI1026
Method: X-RAY DIFFRACTION / Resolution: 2.295 Å

PDB-6jvs:
Crystal structure of human MTH1 in complex with compound MI1029
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-6jvt:
Crystal structure of human MTH1 in complex with compound MI1030
Method: X-RAY DIFFRACTION / Resolution: 1.801 Å

Chemicals

ChemComp-HOH:
WATER / Water

ChemComp-95F:
5-ethyl-4-methyl-6-(morpholin-4-yl)pyrimidin-2-amine

ChemComp-95L:
4-amino-6-fluoroquinoline-3-carbohydrazide

ChemComp-95R:
(4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione

ChemComp-SO4:
SULFATE ION / Sulfate

ChemComp-C9L:
5-ethyl-N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine

ChemComp-CEU:
N4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

ChemComp-CG0:
N4-cyclopropyl-5-ethyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

ChemComp-CGX:
N4-cyclopropyl-5-ethyl-6-piperidin-1-yl-pyrimidine-2,4-diamine

ChemComp-CJ0:
N4-methyl-6-morpholin-4-yl-pyrimidine-2,4-diamine

ChemComp-CJ6:
N4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

ChemComp-CJ9:
N4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine

ChemComp-CJF:
N4-cyclopropyl-6-morpholin-4-yl-pyrimidine-2,4-diamine

ChemComp-CJU:
N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine

ChemComp-CJL:
N4-cyclopropyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine

ChemComp-CJR:
N4-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine

Source
  • homo sapiens (human)
KeywordsHYDROLASE / MTH1 / Oxidative DNA damage / 8-oxo-dGTP / Inhibitor development

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