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

Enzymatic activity of 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;

Protein crystallography data

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

Sodium Binding Sites:

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 4wr8

Go back to Sodium Binding Sites List in 4wr8
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 4wr8

Go back to Sodium Binding Sites List in 4wr8
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 4wr8

Go back to Sodium Binding Sites List in 4wr8
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

Reference:

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
Page generated: Tue Dec 15 09:38:42 2020

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