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TitleBinding site elucidation and structure guided design of macrocyclic IL-17A antagonists.
Journal, issue, pagesSci Rep, Vol. 6, Page 30859-30859, Year 2016
Publish dateJan 11, 2016 (structure data deposition date)
AuthorsLiu, S. / Dakin, L.A. / Xing, L. / Withka, J.M. / Sahasrabudhe, P.V. / Li, W. / Banker, M.E. / Balbo, P. / Shanker, S. / Chrunyk, B.A. ...Liu, S. / Dakin, L.A. / Xing, L. / Withka, J.M. / Sahasrabudhe, P.V. / Li, W. / Banker, M.E. / Balbo, P. / Shanker, S. / Chrunyk, B.A. / Guo, Z. / Chen, J.M. / Young, J.A. / Bai, G. / Starr, J.T. / Wright, S.W. / Bussenius, J. / Tan, S. / Gopalsamy, A. / Lefker, B.A. / Vincent, F. / Jones, L.H. / Xu, H. / Hoth, L.R. / Geoghegan, K.F. / Qiu, X. / Bunnage, M.E. / Thorarensen, A.
External linksSci Rep / PubMed:27527709
MethodsX-ray diffraction
Resolution1.8 - 2.15 Å
Structure data

PDB-5hi3:
Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-5hi4:
Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-5hi5:
Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-63O:
N-(4-{2-[({1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl}acetyl)amino]ethyl}phenyl)-2-fluoro-Nalpha-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-L-phenylalaninamide

ChemComp-HOH:
WATER

ChemComp-63P:
(9'S,17'R)-6'-chloro-N-methyl-9'-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-10',19'-dioxo-2'-oxa-11',18'-diazaspiro[cyclopentane-1,21'-tetracyclo[20.2.2.2~12,15~.1~3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',27'-nonaene-17'-carboxamide

ChemComp-63Q:
(4S,20R)-7-chloro-N-methyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3,18-dioxo-2,19-diazatetracyclo[20.2.2.1~6,10~.1~11,15~]octacosa-1(24),6(28),7,9,11(27),12,14,22,25-nonaene-20-carboxamide

Source
  • homo sapiens (human)
  • synthetic construct (others)
KeywordsIMMUNE SYSTEM/INHIBITOR / IL-17A / psoriasis / MD simulation / sulfonyl fluoride / inhibitor / macrocycle / IMMUNE SYSTEM-INHIBITOR complex

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