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Structure paper

TitleLigand Preorganization May Be Accompanied by Entropic Penalties in Protein-Ligand Interactions.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 45, Page 6830-6835, Year 2006
Publish dateJul 27, 2006 (structure data deposition date)
AuthorsBenfield, A.P. / Teresk, M.G. / Plake, H.R. / Delorbe, J.E. / Millspaugh, L.E. / Martin, S.F.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:17001728
MethodsX-ray diffraction
Resolution1.7 - 1.9 Å
Structure data

PDB-2huw:
X-ray crystal structure of the Grb2 SH2 domain complexed to a constrained and cyclopropane-derived ligand
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3c7i:
X-RAY crystal structure of the complex between the grb2-sh2 domain and a flexible ligand, FPTVN.
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

ChemComp-YVN:
N-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-L-valyl-L-aspartamide

ChemComp-PO4:
PHOSPHATE ION

ChemComp-HOH:
WATER

ChemComp-TVN:
N-{(2R)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-valyl-L-aspartamide

ChemComp-FMT:
FORMIC ACID

Source
  • homo sapiens (human)
KeywordsHORMONE/GROWTH FACTOR / cylcopropane / contrained / Grb2 / SH2 / preorganization / HORMONE-GROWTH FACTOR COMPLEX / SPLICING / FLEXIBLE / CONSTRAINED / ENTROPY / GRB2-SH2 / LIGAND PREORGANIZATION / Alternative splicing / Host-virus interaction / Phosphoprotein / SH2 domain / SH3 domain

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