Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method.

Summary for 5OCT

DescriptorGTPase KRas, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, [(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine, ... (7 entities in total)
Functional Keywordsdomain antibodies, small molecules, drug fragment screening, hydrolase
Biological sourceHomo sapiens (Human)
Total number of polymer chains6
Total molecular weight134248.95
Cruz-Migoni, A.,Ehebauer, M.T.,Phillips, S.E.V.,Quevedo, C.E.,Rabbitts, T.H. (deposition date: 2017-07-03, release date: 2018-08-22, Last modification date: 2019-10-16)
Primary citation
Quevedo, C.E.,Cruz-Migoni, A.,Bery, N.,Miller, A.,Tanaka, T.,Petch, D.,Bataille, C.J.R.,Lee, L.Y.W.,Fallon, P.S.,Tulmin, H.,Ehebauer, M.T.,Fernandez-Fuentes, N.,Russell, A.J.,Carr, S.B.,Phillips, S.E.V.,Rabbitts, T.H.
Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Nat Commun, 9:3169-3169, 2018
PubMed: 30093669 (PDB entries with the same primary citation)
DOI: 10.1038/s41467-018-05707-2
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.22530 2.2% 10.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
PDB entries from 2020-10-14