Sodium in PDB 3u18: Chicago Sky Blue 6B, A Novel Inhibitor For Macrophage Migration Inhibitory Factor

All present enzymatic activity of Chicago Sky Blue 6B, A Novel Inhibitor For Macrophage Migration Inhibitory Factor:
5.3.2.1; 5.3.3.12;

The structure of Chicago Sky Blue 6B, A Novel Inhibitor For Macrophage Migration Inhibitory Factor, PDB code: 3u18 was solved by O.A.Asojo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.34 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.857, 67.907, 86.572, 90.00, 90.00, 90.00
R / Rfree (%)	14.1 / 17.7

The binding sites of Sodium atom in the Chicago Sky Blue 6B, A Novel Inhibitor For Macrophage Migration Inhibitory Factor (pdb code 3u18). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 4 binding sites of Sodium where determined in the Chicago Sky Blue 6B, A Novel Inhibitor For Macrophage Migration Inhibitory Factor, PDB code: 3u18:
Jump to Sodium binding site number: 1; 2; 3; 4;

Sodium binding site 1 out of 4 in the Chicago Sky Blue 6B, A Novel Inhibitor For Macrophage Migration Inhibitory Factor


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Chicago Sky Blue 6B, A Novel Inhibitor For Macrophage Migration Inhibitory Factor within 5.0Å range: probe atom residue distance (Å) B Occ A:Na118 b:38.4 occ:1.00 O A:HOH233 3.0 29.4 1.0 O A:HOH224 3.7 35.0 1.0 O A:HOH293 4.2 35.7 1.0 OG A:SER53 4.4 15.4 1.0

Sodium binding site 2 out of 4 in the Chicago Sky Blue 6B, A Novel Inhibitor For Macrophage Migration Inhibitory Factor


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Chicago Sky Blue 6B, A Novel Inhibitor For Macrophage Migration Inhibitory Factor within 5.0Å range: probe atom residue distance (Å) B Occ A:Na119 b:46.8 occ:1.00 O A:HOH294 3.5 38.9 1.0

Sodium binding site 3 out of 4 in the Chicago Sky Blue 6B, A Novel Inhibitor For Macrophage Migration Inhibitory Factor


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 3 of Chicago Sky Blue 6B, A Novel Inhibitor For Macrophage Migration Inhibitory Factor within 5.0Å range: probe atom residue distance (Å) B Occ A:Na121 b:23.1 occ:1.00 O A:HOH138 2.6 43.3 1.0 OG A:SER60 2.6 19.8 1.0 OH A:TYR99 2.7 13.8 1.0 OD1 A:ASN97 3.2 16.0 1.0 NE2 B:HIS62 3.6 11.2 1.0 CE2 A:TYR99 3.6 11.4 1.0 CZ A:TYR99 3.7 11.9 1.0 O A:HOH234 3.7 31.7 1.0 CB A:ASN97 3.7 9.4 1.0 CG A:ASN97 3.9 12.2 1.0 CE1 B:HIS62 3.9 9.6 1.0 CB A:SER60 4.0 10.5 1.0 O A:HOH144 4.0 30.6 1.0 O A:HOH147 4.1 29.6 1.0 CD2 B:HIS62 4.3 9.4 1.0 O B:HOH145 4.4 45.6 1.0 O A:CYS59 4.5 7.3 1.0 CA A:SER60 4.6 7.9 1.0 ND1 B:HIS62 4.7 9.9 1.0 CE1 A:TYR99 4.9 12.7 1.0 CD2 A:TYR99 5.0 10.0 1.0 CG B:HIS62 5.0 10.0 1.0

Sodium binding site 4 out of 4 in the Chicago Sky Blue 6B, A Novel Inhibitor For Macrophage Migration Inhibitory Factor


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 4 of Chicago Sky Blue 6B, A Novel Inhibitor For Macrophage Migration Inhibitory Factor within 5.0Å range: probe atom residue distance (Å) B Occ B:Na117 b:23.4 occ:1.00 O B:HOH388 2.5 41.2 1.0 OH B:TYR99 2.8 14.9 1.0 OD1 B:ASN97 3.1 14.8 1.0 NE2 C:HIS62 3.6 12.1 1.0 CE2 B:TYR99 3.6 12.5 1.0 CB B:SER60 3.6 11.2 1.0 CZ B:TYR99 3.6 13.6 1.0 CB B:ASN97 3.7 8.7 1.0 O B:HOH320 3.8 38.5 1.0 CG B:ASN97 3.8 10.9 1.0 O B:HOH158 3.8 29.1 1.0 CE1 C:HIS62 3.9 10.3 1.0 O B:HOH208 4.1 27.8 1.0 O B:HOH145 4.2 45.6 1.0 CD2 C:HIS62 4.2 9.5 1.0 OG B:SER60 4.4 18.7 1.0 O B:CYS59 4.4 7.2 1.0 CA B:SER60 4.7 8.8 1.0 ND1 C:HIS62 4.7 10.9 1.0 CG C:HIS62 4.9 9.4 1.0 CD2 B:TYR99 4.9 10.8 1.0 O C:HOH397 4.9 71.1 1.0 CA B:ASN97 5.0 7.7 1.0 CE1 B:TYR99 5.0 14.4 1.0

F.Bai, O.A.Asojo, P.Cirillo, M.Ciustea, M.Ledizet, P.A.Aristoff, L.Leng, R.A.Koski, T.J.Powell, R.Bucala, K.G.Anthony. A Novel Allosteric Inhibitor of Macrophage Migration Inhibitory Factor (Mif). J.Biol.Chem. V. 287 30653 2012.
ISSN: ISSN 0021-9258
PubMed: 22782901
DOI: 10.1074/JBC.M112.385583