Magnesium in PDB 4bb4: EPHB4 Kinase Domain Inhibitor Complex

All present enzymatic activity of EPHB4 Kinase Domain Inhibitor Complex:
2.7.10.1;

The structure of EPHB4 Kinase Domain Inhibitor Complex, PDB code: 4bb4 was solved by J.Read, C.A.Brassington, I.Green, E.J.Mccall, A.L.Valentine, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.28 / 1.65
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.421, 53.329, 61.209, 90.00, 111.50, 90.00
R / Rfree (%)	20.7 / 23.6

The binding sites of Magnesium atom in the EPHB4 Kinase Domain Inhibitor Complex (pdb code 4bb4). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the EPHB4 Kinase Domain Inhibitor Complex, PDB code: 4bb4:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the EPHB4 Kinase Domain Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of EPHB4 Kinase Domain Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1890 b:64.8 occ:1.00 O A:HOH2046 1.9 42.5 1.0 O A:HOH2045 2.5 36.7 1.0 O A:HOH2233 2.8 48.0 1.0 O A:GLU672 3.3 29.3 1.0 OE2 A:GLU672 3.6 59.2 1.0 CG A:GLU672 4.2 43.2 1.0 C A:GLU672 4.2 30.1 1.0 CD A:GLU672 4.3 67.1 1.0 O A:HOH2096 4.4 38.9 1.0 CB A:GLU672 4.4 31.4 1.0 CA A:GLU672 5.0 28.7 1.0

Magnesium binding site 2 out of 2 in the EPHB4 Kinase Domain Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of EPHB4 Kinase Domain Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1891 b:69.5 occ:1.00 OD2 A:ASP740 2.1 42.0 1.0 O A:HOH2112 2.5 64.6 1.0 OD2 A:ASP758 2.6 38.5 1.0 OD1 A:ASP758 2.9 35.4 1.0 CG A:ASP758 3.0 34.3 1.0 CG A:ASP740 3.2 37.5 1.0 CB A:ASP740 3.8 26.2 1.0 O A:HOH2227 3.9 67.3 1.0 OD1 A:ASP740 4.2 37.7 1.0 ND2 A:ASN745 4.3 27.3 1.0 O A:HOH2116 4.4 42.0 1.0 CB A:ASP758 4.5 27.6 1.0 OD1 A:ASN745 4.8 28.1 1.0 NH1 A:ARG744 4.8 53.3 1.0 CG A:ASN745 4.9 34.0 1.0

M.M.Vasbinder, B.Aquila, M.Augustin, H.Chen, T.Cheung, D.Cook, L.Drew, B.P.Fauber, S.Glossop, M.Grondine, E.J.Hennessy, J.Johannes, S.Lee, P.D.Lyne, M.Mortl, C.Omer, S.Palakurthi, T.Pontz, J.Read, L.Sha, M.Shen, S.Steinbacher, H.Wang, A.Wu, M.Ye. Discovery and Optimization of A Novel Series of Potent Mutant B-Raf V600E Selective Kinase Inhibitors. J.Med.Chem. V. 56 1996 2013.
ISSN: ISSN 0022-2623
PubMed: 23398453
DOI: 10.1021/JM301658D