Sodium in PDB 4wr8: Migration Inhibitory Factor in Complex with Biaryltriazole Inhibitor (3A-180)

All present enzymatic activity of Migration Inhibitory Factor in Complex with Biaryltriazole Inhibitor (3A-180):
5.3.2.1; 5.3.3.12;

The structure of Migration Inhibitory Factor in Complex with Biaryltriazole Inhibitor (3A-180), PDB code: 4wr8 was solved by M.J.Robertson, R.H.G.Baxter, W.L.Jorgensen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.60
Space group	P 4 21 2 1
Cell size a, b, c (Å), α, β, γ (°)	138.644, 138.644, 266.586, 90.00, 90.00, 90.00
R / Rfree (%)	22.2 / 28

The binding sites of Sodium atom in the Migration Inhibitory Factor in Complex with Biaryltriazole Inhibitor (3A-180) (pdb code 4wr8). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 3 binding sites of Sodium where determined in the Migration Inhibitory Factor in Complex with Biaryltriazole Inhibitor (3A-180), PDB code: 4wr8:
Jump to Sodium binding site number: 1; 2; 3;

Sodium binding site 1 out of 3 in the Migration Inhibitory Factor in Complex with Biaryltriazole Inhibitor (3A-180)


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Migration Inhibitory Factor in Complex with Biaryltriazole Inhibitor (3A-180) within 5.0Å range: probe atom residue distance (Å) B Occ F:Na205 b:34.0 occ:1.00 CD2 F:PHE113 4.4 24.2 1.0 CG2 F:ILE64 4.5 16.6 1.0 NAO F:3TX201 4.6 14.5 1.0 CD1 F:ILE64 4.8 16.7 1.0 CD1 C:PHE113 4.8 20.2 1.0 CAU F:3TX201 4.9 14.3 1.0 CB F:ILE64 4.9 16.6 1.0 CAQ F:3TX201 4.9 14.6 1.0 CB F:PHE113 4.9 23.0 1.0 CG2 C:ILE64 4.9 18.6 1.0 NAO C:3TX201 5.0 18.1 1.0

Sodium binding site 2 out of 3 in the Migration Inhibitory Factor in Complex with Biaryltriazole Inhibitor (3A-180)


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Migration Inhibitory Factor in Complex with Biaryltriazole Inhibitor (3A-180) within 5.0Å range: probe atom residue distance (Å) B Occ I:Na205 b:29.1 occ:1.00 CD2 I:PHE113 4.8 24.4 1.0 NAO I:3TX201 4.8 18.8 1.0 CAU I:3TX201 4.9 19.1 1.0 CAJ I:3TX201 5.0 19.5 1.0

Sodium binding site 3 out of 3 in the Migration Inhibitory Factor in Complex with Biaryltriazole Inhibitor (3A-180)


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 3 of Migration Inhibitory Factor in Complex with Biaryltriazole Inhibitor (3A-180) within 5.0Å range: probe atom residue distance (Å) B Occ L:Na205 b:24.1 occ:1.00 NAO L:3TX201 4.4 21.3 1.0 CD2 L:PHE113 4.5 27.8 1.0 CG2 L:ILE64 4.6 24.2 1.0 O O:HOH316 4.6 11.8 1.0 CAU L:3TX201 4.7 20.8 1.0 NAO O:3TX201 4.7 18.9 1.0 CD2 O:PHE113 4.8 22.4 1.0 CAQ L:3TX201 4.8 21.4 1.0 CAU O:3TX201 4.8 18.8 1.0 CAJ O:3TX201 4.9 18.1 1.0 CAJ L:3TX201 4.9 20.2 1.0

P.Dziedzic, J.A.Cisneros, M.J.Robertson, A.A.Hare, N.E.Danford, R.H.Baxter, W.L.Jorgensen. Design, Synthesis, and Protein Crystallography of Biaryltriazoles As Potent Tautomerase Inhibitors of Macrophage Migration Inhibitory Factor. J.Am.Chem.Soc. V. 137 2996 2015.
ISSN: ESSN 1520-5126
PubMed: 25697265
DOI: 10.1021/JA512112J