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TitleStructure-Based Design of 1-Heteroaryl-1,3-propanediamine Derivatives as a Novel Series of CC-Chemokine Receptor 5 Antagonists.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 9621-9636, Year 2018
Publish dateSep 4, 2018 (structure data deposition date)
AuthorsPeng, P. / Chen, H. / Zhu, Y. / Wang, Z. / Li, J. / Luo, R.H. / Wang, J. / Chen, L. / Yang, L.M. / Jiang, H. ...Peng, P. / Chen, H. / Zhu, Y. / Wang, Z. / Li, J. / Luo, R.H. / Wang, J. / Chen, L. / Yang, L.M. / Jiang, H. / Xie, X. / Wu, B. / Zheng, Y.T. / Liu, H.
External linksJ. Med. Chem. / PubMed:30234300
MethodsX-ray diffraction
Resolution2.8 Å
Structure data

PDB-6akx:
The Crystal structure of Human Chemokine Receptor CCR5 in complex with compound 21
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-6aky:
The Crystal structure of Human Chemokine Receptor CCR5 in complex with compound 34
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-NO3:
NITRATE ION

ChemComp-A4R:
N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide

ChemComp-HOH:
WATER

ChemComp-OLC:
(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate

ChemComp-A4X:
4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide

Source
  • homo sapiens (human)
  • clostridium pasteurianum (bacteria)
KeywordsSIGNALING PROTEIN / G Protein-Coupled Receptor Chemokine Receptor CCR5 Antagonist Complex structure

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