4ANB

Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs.

Summary for 4ANB

Entry DOI	10.2210/pdb4anb/pdb
Related	1S9J 4AN2 4AN3 4AN9
Descriptor	DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, [3-(AMINOMETHYL)-3-OXIDANYL-AZETIDIN-1-YL]-[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]METHANONE, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... (5 entities in total)
Functional Keywords	transferase, map2k1, atp-binding, allosteric inhibition
Biological source	HOMO SAPIENS (HUMAN)
Total number of polymer chains	1
Total formula weight	34621.46
Authors	Rice, K.D.,Aay, N.,Anand, N.K.,Blazey, C.M.,Bowles, O.J.,Bussenius, J.,Costanzo, S.,Curtis, J.K.,Defina, S.C.,Dubenko, L.,Engst, S.,Joshi, A.A.,Kennedy, A.R.,Kim, A.I.,Koltun, E.S.,Lougheed, J.C.,Manalo, J.C.L.,Martini, J.F.,Nuss, J.M.,Peto, C.J.,Tsang, T.H.,Yu, P.,Johnston, S. (deposition date: 2012-03-16, release date: 2012-12-19, Last modification date: 2024-05-01)
Primary citation	Rice, K.D.,Aay, N.,Anand, N.K.,Blazey, C.M.,Bowles, O.J.,Bussenius, J.,Costanzo, S.,Curtis, J.K.,Defina, S.C.,Dubenko, L.,Engst, S.,Joshi, A.A.,Kennedy, A.R.,Kim, A.I.,Koltun, E.S.,Lougheed, J.C.,Manalo, J.C.L.,Martini, J.F.,Nuss, J.M.,Peto, C.J.,Tsang, T.H.,Yu, P.,Johnston, S. Novel Carboxamide-Based Allosteric Mek Inhibitors: Discovery and Optimization Efforts Toward Xl518 (Gdc-0973) Acs Med.Chem.Lett., 3:416-, 2012 Cited by PubMed: 24900486 DOI: 10.1021/ML300049D PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.2 Å)

Structure validation