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Structure paper

TitleDiscovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
Journal, issue, pagesJ. Chem. Inf. Model., Vol. 63, Page 2644-2650, Year 2023
Publish dateFeb 14, 2023 (structure data deposition date)
AuthorsGreisman, J.B. / Willmore, L. / Yeh, C.Y. / Giordanetto, F. / Shahamadtar, S. / Nisonoff, H. / Maragakis, P. / Shaw, D.E.
External linksJ. Chem. Inf. Model. / PubMed:37086179
MethodsX-ray diffraction
Resolution1.45 - 1.82 Å
Structure data

PDB-8g65:
Wildtype PTP1b in complex with DES4799
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-8g67:
Wildtype PTP1b in complex with DES4884
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

PDB-8g68:
Wildtype PTP1b in complex with DES5742
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-8g69:
Wildtype PTP1b in complex with DES5743
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

PDB-8g6a:
Wildtype PTP1b in complex with DES6016
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

Chemicals

ChemComp-YW9:
4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline

ChemComp-MG:
Unknown entry

ChemComp-CL:
Unknown entry

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

ChemComp-HOH:
WATER

ChemComp-KB8:
6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline

ChemComp-YXF:
4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline

ChemComp-YXN:
4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline

ChemComp-MPD:
(4S)-2-METHYL-2,4-PENTANEDIOL / precipitant*YM

ChemComp-ZD3:
{(2S)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl}methanol

ChemComp-ZD5:
{(2R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl}methanol

ChemComp-PGE:
TRIETHYLENE GLYCOL

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Complex

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