6QA3

ERK2 mini-fragment binding

Summary for 6QA3

Entry DOI	10.2210/pdb6qa3/pdb
Descriptor	Mitogen-activated protein kinase 1, SULFATE ION, PYRAZOLE, ... (4 entities in total)
Functional Keywords	ser/thr kinase, signal transduction, atp binding, signaling protein
Biological source	Homo sapiens (Human)
Total number of polymer chains	1
Total formula weight	42784.14
Authors	O'Reilly, M.,Cleasby, A.,Davies, T.G.,Hall, R.,Ludlow, F.,Murray, C.W.,Tisi, D.,Jhoti, H. (deposition date: 2018-12-18, release date: 2019-06-26, Last modification date: 2024-11-13)
Primary citation	O'Reilly, M.,Cleasby, A.,Davies, T.G.,Hall, R.J.,Ludlow, R.F.,Murray, C.W.,Tisi, D.,Jhoti, H. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24:1081-1086, 2019 Cited by PubMed Abstract: We present a novel crystallographic screening methodology (MiniFrags) that employs high-concentration aqueous soaks with a chemically diverse and ultra-low-molecular-weight library (heavy atom count 5-7) to identify ligand-binding hot and warm spots on proteins. We propose that MiniFrag screening represents a highly effective method for guiding optimisation of fragment-derived lead compounds or chemical tools and that the high screening hit rates reflect enhanced sampling of chemical space. PubMed: 30878562 DOI: 10.1016/j.drudis.2019.03.009 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.57 Å)

Structure validation