Magnesium in PDB 4lly: Crystal Structure of Pertuzumab Clambda Fab with Variable and Constant Domain Redesigns (VRD2 and CRD2) at 1.6A

The structure of Crystal Structure of Pertuzumab Clambda Fab with Variable and Constant Domain Redesigns (VRD2 and CRD2) at 1.6A, PDB code: 4lly was solved by A.Pustilnik, S.M.Lewis, X.Wu, A.Sereno, F.Huang, G.Guntas, A.Leaver-Fay, E.M.Smith, C.Ho, C.Hansen-Estruch, A.K.Chamberlain, S.M.Truhlar, B.Kuhlman, S.J.Demarest, S.Atwell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.60
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	52.772, 52.847, 89.483, 76.88, 84.32, 85.53
R / Rfree (%)	19.8 / 22.9

The binding sites of Magnesium atom in the Crystal Structure of Pertuzumab Clambda Fab with Variable and Constant Domain Redesigns (VRD2 and CRD2) at 1.6A (pdb code 4lly). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of Pertuzumab Clambda Fab with Variable and Constant Domain Redesigns (VRD2 and CRD2) at 1.6A, PDB code: 4lly:

Magnesium binding site 1 out of 1 in the Crystal Structure of Pertuzumab Clambda Fab with Variable and Constant Domain Redesigns (VRD2 and CRD2) at 1.6A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Pertuzumab Clambda Fab with Variable and Constant Domain Redesigns (VRD2 and CRD2) at 1.6A within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg301 b:25.6 occ:1.00 O B:LYS42 2.2 21.4 1.0 OD2 B:ASP38 2.2 26.1 1.0 O B:LYS39 2.3 19.7 1.0 O B:HOH446 2.4 27.1 1.0 O B:HOH473 2.4 25.7 1.0 C B:LYS39 3.3 20.0 1.0 CG B:ASP38 3.3 25.4 1.0 C B:LYS42 3.3 21.5 1.0 N B:LYS42 3.4 24.4 1.0 OD1 B:ASP38 3.7 28.9 1.0 N B:GLY41 3.8 27.6 1.0 N B:LYS39 3.8 16.9 1.0 CA B:LYS42 3.9 25.5 1.0 CA B:PRO40 4.0 23.3 1.0 N B:PRO40 4.0 22.3 1.0 C B:PRO40 4.1 25.4 1.0 OH A:TYR95 4.2 24.2 1.0 CA B:LYS39 4.2 18.9 1.0 O A:HOH704 4.2 30.7 1.0 C B:GLY41 4.3 32.9 1.0 C B:ASP38 4.4 15.5 1.0 N B:ALA43 4.4 19.7 1.0 CB B:ASP38 4.5 16.8 1.0 CB B:LYS42 4.5 28.3 1.0 CA B:GLY41 4.6 30.0 1.0 CA B:ASP38 4.7 14.4 1.0 CA B:ALA43 4.7 18.1 1.0 C B:ALA43 4.7 20.2 1.0 O B:PRO40 4.8 28.6 1.0 O B:HOH468 4.9 19.6 1.0 N B:PRO44 5.0 18.8 1.0

S.M.Lewis, X.Wu, A.Pustilnik, A.Sereno, F.Huang, H.L.Rick, G.Guntas, A.Leaver-Fay, E.M.Smith, C.Ho, C.Hansen-Estruch, A.K.Chamberlain, S.M.Truhlar, E.M.Conner, S.Atwell, B.Kuhlman, S.J.Demarest. Generation of Bispecific Igg Antibodies By Structure-Based Design of An Orthogonal Fab Interface. Nat.Biotechnol. V. 32 191 2014.
ISSN: ISSN 1087-0156
PubMed: 24463572
DOI: 10.1038/NBT.2797