Cobalt in PDB 8cox: Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with N- (2-(2,6-Diamino-5-(Cyclopropylethynyl)Pyrimidin-4-Yl)Phenyl) Methanesulfonamide

The structure of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with N- (2-(2,6-Diamino-5-(Cyclopropylethynyl)Pyrimidin-4-Yl)Phenyl) Methanesulfonamide, PDB code: 8cox was solved by T.J.Kirkman, M.V.B.Dias, A.G.Coyne, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.98 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.481, 72.265, 72.843, 90, 90, 90
R / Rfree (%)	23.8 / 30.1

The binding sites of Cobalt atom in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with N- (2-(2,6-Diamino-5-(Cyclopropylethynyl)Pyrimidin-4-Yl)Phenyl) Methanesulfonamide (pdb code 8cox). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with N- (2-(2,6-Diamino-5-(Cyclopropylethynyl)Pyrimidin-4-Yl)Phenyl) Methanesulfonamide, PDB code: 8cox:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with N- (2-(2,6-Diamino-5-(Cyclopropylethynyl)Pyrimidin-4-Yl)Phenyl) Methanesulfonamide


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with N- (2-(2,6-Diamino-5-(Cyclopropylethynyl)Pyrimidin-4-Yl)Phenyl) Methanesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Co204 b:52.7 occ:1.00 O B:HOH307 2.3 49.3 1.0 NE2 B:HIS38 2.3 39.0 1.0 O B:HOH309 2.3 49.0 1.0 O B:HOH306 2.4 44.7 1.0 NE2 A:HIS157 2.5 57.0 1.0 O A:SER159 3.3 63.4 1.0 CE1 B:HIS38 3.3 43.1 1.0 CD2 B:HIS38 3.3 40.6 1.0 CE1 A:HIS157 3.3 55.1 1.0 CD2 A:HIS157 3.6 52.7 1.0 OE1 B:GLU90 3.6 47.5 1.0 O B:ILE34 3.8 37.3 1.0 OE2 B:GLU90 3.9 47.3 1.0 CD B:GLU90 4.1 46.4 1.0 C A:SER159 4.2 65.2 1.0 O A:ARG158 4.2 57.9 1.0 O B:MET36 4.3 43.1 1.0 CA A:SER159 4.4 54.2 1.0 ND1 B:HIS38 4.4 43.9 1.0 CG B:HIS38 4.4 39.2 1.0 O B:GLU33 4.4 49.2 1.0 ND1 A:HIS157 4.5 49.5 1.0 CB A:THR108 4.5 40.8 1.0 OG1 A:THR108 4.5 44.8 1.0 O B:HOH318 4.5 67.6 1.0 C B:ILE34 4.7 38.4 1.0 CG2 A:THR108 4.7 46.3 1.0 CG A:HIS157 4.7 48.0 1.0 C A:ARG158 4.9 58.3 1.0 CA B:ILE34 5.0 38.9 1.0

Cobalt binding site 2 out of 2 in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with N- (2-(2,6-Diamino-5-(Cyclopropylethynyl)Pyrimidin-4-Yl)Phenyl) Methanesulfonamide


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with N- (2-(2,6-Diamino-5-(Cyclopropylethynyl)Pyrimidin-4-Yl)Phenyl) Methanesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Co201 b:119.7 occ:1.00 OG1 B:THR108 1.6 61.0 1.0 CB B:THR108 2.1 57.3 1.0 CG2 B:THR108 2.3 44.5 1.0 NE2 B:HIS157 3.5 19.9 1.0 CA B:THR108 3.6 54.6 1.0 CE1 B:HIS157 3.7 47.3 1.0 O B:ARG158 3.9 69.2 1.0 CD2 B:HIS157 4.0 54.9 1.0 CE1 A:HIS38 4.1 37.0 1.0 NE2 A:HIS38 4.1 39.4 1.0 C B:THR108 4.2 51.8 1.0 ND1 B:HIS157 4.2 57.7 1.0 O B:THR108 4.2 51.1 1.0 CG B:HIS157 4.3 53.2 1.0 OE2 A:GLU90 4.4 43.8 1.0 N B:THR108 4.5 49.7 1.0 N B:ARG158 4.9 64.6 1.0 CG B:MET1 4.9 59.6 1.0

T.J.Kirkman, M.V.B.Dias. Currently Unpublished To Be Published.