Crystal Structure of the Grb2 SH2 Domain in Complex with a Cyclopropyl-constrained Ac-pY-Q-N-NH2 Tripeptide Mimic

Summary for 3IN7

Related2HUW 3C7I 3IMD 3IMJ 3IN8
Related PRD IDPRD_000633
DescriptorGrowth factor receptor-bound protein 2, N~2~-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-D-glutaminyl-D-aspartamide (3 entities in total)
Functional Keywordsligand preorganization, peptide mimics, golgi apparatus, host-virus interaction, phosphoprotein, sh2 domain, sh3 domain, signaling protein-pseudopeptide ligand complex, signaling protein-peptide complex, signaling protein/peptide
Biological sourceHomo sapiens (human)
Cellular locationNucleus  P62993
Total number of polymer chains2
Total molecular weight28630.01
Clements, J.H. (deposition date: 2009-08-11, release date: 2009-11-17, Last modification date: 2017-11-01)
Primary citation
Delorbe, J.E.,Clements, J.H.,Teresk, M.G.,Benfield, A.P.,Plake, H.R.,Millspaugh, L.E.,Martin, S.F.
Thermodynamic and Structural Effects of Conformational Constraints in Protein-Ligand Interactions. Entropic Paradoxy Associated with Ligand Preorganization.
J.Am.Chem.Soc., 131:16758-16770, 2009
PubMed: 19886660 (PDB entries with the same primary citation)
DOI: 10.1021/ja904698q
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.24420.5%4.0%2.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
PDB entries from 2020-09-16