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Structure paper

TitleRational Design of Potent Inhibitors of a Metallohydrolase Using a Fragment-Based Approach.
Journal, issue, pagesChemmedchem, Vol. 16, Page 3342-3359, Year 2021
Publish dateJun 14, 2021 (structure data deposition date)
AuthorsFeder, D. / Mohd-Pahmi, S.H. / Hussein, W.M. / Guddat, L.W. / McGeary, R.P. / Schenk, G.
External linksChemmedchem / PubMed:34331400
MethodsX-ray diffraction
Resolution2 - 2.3 Å
Structure data

PDB-7ov2:
Crystal structure of pig purple acid phosphatase in complex with L-glutamine, (poly)ethylene glycol fragments and glycerol
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-7ov3:
Crystal structure of pig purple acid phosphatase in complex with Maybridge fragment CC063346, dimethyl sulfoxide and citrate
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-7ov8:
Crystal structure of pig purple acid phosphatase in complex with 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid (HEPES) and glycerol
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-1PE:
PENTAETHYLENE GLYCOL / precipitant*YM

ChemComp-P6G:
HEXAETHYLENE GLYCOL / precipitant*YM

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-GLN:
GLUTAMINE

ChemComp-PO4:
PHOSPHATE ION

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-GOL:
GLYCEROL

ChemComp-CIT:
CITRIC ACID

ChemComp-NA:
Unknown entry

ChemComp-FE:
Unknown entry

ChemComp-HOH:
WATER

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

ChemComp-R2J:
N-methyl-1-(1-methyl-1H-indazol-3-yl)methanamine

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-CL:
Unknown entry

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

Source
  • sus scrofa (pig)
KeywordsHYDROLASE / Purple acid phosphatase / metallohydrolases / osteoporosis / fragment-based drug design / METAL BINDING PROTEIN

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