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Structure paper

TitleThe Design and Development of a Potent and Selective Novel Diprolyl Derivative That Binds to the N-Domain of Angiotensin-I Converting Enzyme.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 344-359, Year 2018
Publish dateOct 4, 2017 (structure data deposition date)
AuthorsFienberg, S. / Cozier, G.E. / Acharya, K.R. / Chibale, K. / Sturrock, E.D.
External linksJ. Med. Chem. / PubMed:29206036
MethodsX-ray diffraction
Resolution1.75 - 1.8 Å
Structure data

PDB-6en5:
Crystal structure A of the Angiotensin-1 converting enzyme N-domain in complex with a diprolyl inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-6en6:
Crystal structure B of the Angiotensin-1 converting enzyme N-domain in complex with a diprolyl inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-BJ2:
(2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

ChemComp-CL:
Unknown entry

ChemComp-MG:
Unknown entry

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-ACT:
ACETATE ION

ChemComp-PE3:
3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-XPE:
3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL / precipitant*YM

ChemComp-HOH:
WATER

ChemComp-BCN:
BICINE / pH buffer*YM

ChemComp-2PE:
NONAETHYLENE GLYCOL / precipitant*YM

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

Source
  • homo sapiens (human)
KeywordsHYDROLASE / ACE inhibitor Angiotensin-I converting enzyme Diprolyl inhibitor / ACE inhibitor / Angiotensin-I converting enzyme / Diprolyl inhibitor

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