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

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

Resolution Low / High (Å)	46.66 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.029, 71.927, 72.375, 90, 90, 90
R / Rfree (%)	19.9 / 25.7

The binding sites of Cobalt atom in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with N- (4-(2,6-Diamino-5-(Cyclopropylethynyl)Pyrimidin-4-Yl)Phenyl) Methanesulfonamide (pdb code 8cop). 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- (4-(2,6-Diamino-5-(Cyclopropylethynyl)Pyrimidin-4-Yl)Phenyl) Methanesulfonamide, PDB code: 8cop:
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- (4-(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- (4-(2,6-Diamino-5-(Cyclopropylethynyl)Pyrimidin-4-Yl)Phenyl) Methanesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Co205 b:37.3 occ:1.00 O A:HOH308 1.9 30.9 1.0 NE2 A:HIS38 2.0 28.2 1.0 NE2 B:HIS157 2.0 29.4 1.0 O A:HOH321 2.4 36.1 1.0 CE1 B:HIS157 2.6 32.5 1.0 CD2 A:HIS38 2.9 32.1 1.0 CE1 A:HIS38 3.0 35.2 1.0 CD2 B:HIS157 3.2 28.9 1.0 O A:ILE34 3.6 31.6 1.0 ND1 B:HIS157 3.9 30.5 1.0 OE1 A:GLU90 3.9 32.0 1.0 OE2 A:GLU90 4.0 41.5 1.0 CG A:HIS38 4.1 31.8 1.0 ND1 A:HIS38 4.1 31.8 1.0 O A:MET36 4.1 32.4 1.0 CG B:HIS157 4.2 31.3 1.0 CD A:GLU90 4.3 37.2 1.0 OG1 B:THR108 4.3 39.5 1.0 O A:GLU33 4.4 31.4 1.0 C A:ILE34 4.6 30.9 1.0 O B:HOH329 4.9 68.0 1.0

Cobalt binding site 2 out of 2 in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with N- (4-(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- (4-(2,6-Diamino-5-(Cyclopropylethynyl)Pyrimidin-4-Yl)Phenyl) Methanesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Co204 b:42.2 occ:1.00 O B:HOH317 1.9 37.8 1.0 NE2 B:HIS38 2.1 34.1 1.0 O B:HOH307 2.2 42.2 1.0 NE2 A:HIS157 2.8 37.1 1.0 CE1 B:HIS38 2.8 34.7 1.0 OE1 B:GLU90 3.1 45.6 1.0 CE1 A:HIS157 3.2 38.1 1.0 CD2 B:HIS38 3.2 36.0 1.0 O A:SER159 3.5 42.8 1.0 O B:ILE34 3.6 31.3 1.0 CD B:GLU90 3.9 41.6 1.0 ND1 B:HIS38 4.0 32.4 1.0 CA A:SER159 4.0 34.4 1.0 OE2 B:GLU90 4.1 40.6 1.0 CD2 A:HIS157 4.1 35.6 1.0 O B:MET36 4.1 28.9 1.0 C A:SER159 4.2 38.6 1.0 CG B:HIS38 4.2 34.4 1.0 O B:GLU33 4.4 33.9 1.0 O A:ARG158 4.4 36.4 1.0 C B:ILE34 4.4 32.9 1.0 ND1 A:HIS157 4.5 36.1 1.0 CB A:THR108 4.6 35.6 1.0 OG1 A:THR108 4.7 33.6 1.0 CG2 A:THR108 4.8 32.5 1.0 CB A:SER159 4.8 36.2 1.0 CA B:ILE34 4.8 33.1 1.0 CG A:HIS157 5.0 36.7 1.0 N A:SER159 5.0 40.1 1.0

T.J.Kirkmna, M.V.B.Dias, A.Coyne. Expansion of A Series of Pyrimidine Derivatives Utilising Fragment-Based Merging Showcasing Anleads to Increased Affinity with to Mycobacterium Tuberculosis Dihydrofolate Reductase To Be Published.