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TitleExploration of Structure-Activity Relationship of Aromatic Aldehydes Bearing Pyridinylmethoxy-Methyl Esters as Novel Antisickling Agents.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 14724-14739, Year 2020
Publish dateJun 11, 2020 (structure data deposition date)
AuthorsPagare, P.P. / Ghatge, M.S. / Chen, Q. / Musayev, F.N. / Venitz, J. / Abdulmalik, O. / Zhang, Y. / Safo, M.K.
External linksJ. Med. Chem. / PubMed:33205981
MethodsX-ray diffraction
Resolution1.9 - 2 Å
Structure data

PDB-6xdt:
Carbonmonoxy hemoglobin in complex with the antisickling agent methyl 5-((2-formyl-4-methoxyphenoxy)methyl)picolinate
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6xe7:
Carbonmonoxy hemoglobin in complex with the antisickling agent methyl 2-((2-formyl-3-hydroxyphenoxy)methyl)nicotinate
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-CMO:
CARBON MONOXIDE

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-V1M:
methyl 5-[(4-methoxy-2-methylphenoxy)methyl]pyridine-2-carboxylate

ChemComp-HOH:
WATER

ChemComp-V2D:
methyl 2-[(3-hydroxy-2-methylphenoxy)methyl]pyridine-3-carboxylate

Source
  • homo sapiens (human)
KeywordsOXYGEN TRANSPORT / Hemoglobin / Aromatic aldehyde / Antisickling / Allosteric effector

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