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Structure paper

TitleFragment Screening Identifies Novel Allosteric Binders and Binding Sites in the VHR ( DUSP3 ) Phosphatase.
Journal, issue, pagesAcs Omega, Vol. 10, Page 4912-4926, Year 2025
Publish dateJul 25, 2023 (structure data deposition date)
AuthorsWu, J. / Baranowski, M.R. / Aleshin, A.E. / Isiorho, E.A. / Lambert, L.J. / De Backer, L.J.S. / Han, Y.N. / Das, R. / Sheffler, D.J. / Bobkov, A.A. ...Wu, J. / Baranowski, M.R. / Aleshin, A.E. / Isiorho, E.A. / Lambert, L.J. / De Backer, L.J.S. / Han, Y.N. / Das, R. / Sheffler, D.J. / Bobkov, A.A. / Lemberikman, A.M. / Keedy, D.A. / Cosford, N.D.P. / Tautz, L.
External linksAcs Omega / PubMed:39959108
MethodsX-ray diffraction
Resolution1.65 - 2 Å
Structure data

PDB-8tk2:
HUMAN VH1-RELATED DUAL-SPECIFICITY PHOSPHATASE (VHR) complexed with 2-((2,4-difluorobenzyl)amino)-2-oxoacetic acid
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-8tk3:
HUMAN VH1-RELATED DUAL-SPECIFICITY PHOSPHATASE (VHR) having oxidized catalytic cysteine and complexed with 6-(difluoromethyl)pyrimidin-4-ol at two allosteric sites
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-8tk4:
HUMAN VH1-RELATED DUAL-SPECIFICITY PHOSPHATASE (VHR) complexed with phosphate
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-8tk5:
HUMAN VH1-RELATED DUAL-SPECIFICITY PHOSPHATASE (VHR) complexed with HEPES
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-8tk6:
HUMAN VH1-RELATED DUAL-SPECIFICITY PHOSPHATASE (VHR) in apo form
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-9dj9:
HUMAN VH1-RELATED DUAL-SPECIFICITY PHOSPHATASE (VHR) in distinct apo form
Method: X-RAY DIFFRACTION / Resolution: 1.924 Å

Chemicals


ChemComp, No image

ChemComp-I1Y:
Unknown entry

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-HOH:
WATER


ChemComp, No image

ChemComp-I2X:
Unknown entry

ChemComp-PO4:
PHOSPHATE ION

ChemComp-EPE:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH buffer*YM

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-PE8:
3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL

Source
  • homo sapiens (human)
KeywordsHYDROLASE / PROTEIN DUAL-SPECIFICITY PHOSPHATASE / VHR / Phosphatase

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