Sodium in PDB 6x10: Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Haloperidol

The structure of Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Haloperidol, PDB code: 6x10 was solved by A.Punetha, S.Garneau-Tsodikova, O.V.Tsodikov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.26 / 2.03
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	175.177, 175.177, 123.402, 90, 90, 120
R / Rfree (%)	17.5 / 20.1

The structure of Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Haloperidol also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Chlorine	(Cl)	2 atoms

The binding sites of Sodium atom in the Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Haloperidol (pdb code 6x10). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 3 binding sites of Sodium where determined in the Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Haloperidol, PDB code: 6x10:
Jump to Sodium binding site number: 1; 2; 3;

Sodium binding site 1 out of 3 in the Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Haloperidol


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Haloperidol within 5.0Å range: probe atom residue distance (Å) B Occ A:Na502 b:55.2 occ:1.00 OE2 A:GLU74 2.6 44.7 1.0 O A:HOH886 2.7 48.5 1.0 O A:GLN185 2.7 32.2 1.0 CD A:GLU74 3.4 42.7 1.0 CG A:GLU74 3.4 39.2 1.0 CG2 A:VAL394 3.5 40.9 1.0 C A:GLN185 3.7 30.8 1.0 CA A:GLN185 3.9 30.8 1.0 O A:HOH858 3.9 62.8 1.0 CB A:GLN185 4.0 34.8 1.0 O A:HOH795 4.0 38.4 1.0 CB A:VAL394 4.3 38.0 1.0 O A:HOH804 4.4 35.5 1.0 O A:HOH877 4.5 50.4 1.0 OE1 A:GLU74 4.5 46.7 1.0 CG A:GLN185 4.6 39.2 1.0 CG1 A:VAL394 4.7 38.2 1.0 CB A:GLU74 4.9 35.3 1.0 N A:VAL186 5.0 27.3 1.0

Sodium binding site 2 out of 3 in the Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Haloperidol


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Haloperidol within 5.0Å range: probe atom residue distance (Å) B Occ A:Na503 b:70.1 occ:1.00 O A:HOH703 2.6 59.6 1.0 OE1 A:GLU401 2.9 47.2 1.0 CD A:GLU401 3.7 44.8 1.0 CB A:GLU401 3.7 35.3 1.0 CG A:GLU401 4.3 40.3 1.0 C14 A:GMJ501 4.3 72.4 1.0 OE2 A:GLU401 4.4 45.2 1.0 CB A:HIS119 4.5 26.4 1.0 C13 A:GMJ501 4.7 71.7 1.0 OXT A:PHE402 4.8 28.9 1.0 CA A:GLU401 4.9 31.6 1.0 C16 A:GMJ501 5.0 69.3 1.0

Sodium binding site 3 out of 3 in the Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Haloperidol


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 3 of Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Haloperidol within 5.0Å range: probe atom residue distance (Å) B Occ A:Na508 b:57.3 occ:1.00 OE2 A:GLU199 2.5 52.8 1.0 CD A:GLU199 3.6 51.6 1.0 CB A:ALA35 3.7 45.8 1.0 CB A:ASP198 3.8 36.3 1.0 CG A:GLU199 4.1 50.2 1.0 OD2 A:ASP198 4.4 41.9 1.0 O A:VAL195 4.4 34.0 1.0 N A:GLU199 4.5 39.7 1.0 CG A:ASP198 4.6 37.3 1.0 C A:ASP198 4.6 39.5 1.0 OE1 A:GLU199 4.7 53.4 1.0 CA A:GLU199 4.8 40.6 1.0 CA A:ASP198 4.9 37.5 1.0 CA A:ALA35 5.0 44.3 1.0

A.Punetha, K.D.Green, A.Garzan, M.J.Willby, C.S.Gajadeera, C.Hou, A.H.Pang, J.E.Posey, O.V.Tsodikov, S.Garneau-Tsodikova. Discovery of Haloperidol and Droperidol As Inhibitors of Acetyltransferase Eis From Mycobacterium Tuberculosis To Be Published.