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

The structure of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with N- (4-(2,6-Diamino-5-(Cyclopropylethynyl)Pyrimidin-4-Yl)Phenyl)Acetamide, PDB code: 8cqa 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)	46.76 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.349, 72.058, 72.248, 90, 90, 90
R / Rfree (%)	20.7 / 27.6

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)Acetamide (pdb code 8cqa). 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)Acetamide, PDB code: 8cqa:
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)Acetamide


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)Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Co303 b:42.2 occ:1.00 O A:HOH410 1.5 33.5 1.0 NE2 A:HIS38 1.7 36.0 1.0 NE2 B:HIS157 2.4 42.6 1.0 CE1 A:HIS38 2.6 35.9 1.0 CD2 A:HIS38 2.7 35.6 1.0 CE1 B:HIS157 3.0 43.6 1.0 OG B:SER159 3.2 53.4 1.0 O A:ILE34 3.6 30.4 1.0 CD2 B:HIS157 3.6 42.2 1.0 ND1 A:HIS38 3.8 39.4 1.0 CG A:HIS38 3.8 37.5 1.0 ND1 B:HIS157 4.3 39.4 1.0 OE1 A:GLU90 4.3 42.6 1.0 CB B:SER159 4.3 59.2 1.0 OG1 B:THR108 4.3 44.5 1.0 C A:ILE34 4.3 30.0 1.0 O A:GLU33 4.4 36.7 1.0 O A:MET36 4.4 36.7 1.0 OE2 A:GLU90 4.4 45.8 1.0 CG B:HIS157 4.6 40.7 1.0 CD A:GLU90 4.6 43.7 1.0 CA A:ILE34 4.7 28.0 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)Acetamide


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)Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Co304 b:55.0 occ:1.00 NE2 A:HIS157 1.9 48.5 1.0 CE1 A:HIS157 2.1 52.7 1.0 NE2 B:HIS38 2.4 39.1 1.0 CD2 A:HIS157 3.2 51.3 1.0 CE1 B:HIS38 3.4 36.7 1.0 ND1 A:HIS157 3.4 56.9 1.0 CD2 B:HIS38 3.4 36.6 1.0 O B:HOH413 3.6 38.8 1.0 O B:ILE34 3.9 32.8 1.0 CG A:HIS157 4.0 48.6 1.0 OE2 B:GLU90 4.1 38.1 1.0 O B:MET36 4.1 38.2 1.0 O B:GLU33 4.3 42.1 1.0 OG A:SER159 4.4 55.0 1.0 OE1 B:GLU90 4.4 39.4 1.0 ND1 B:HIS38 4.5 34.9 1.0 CD B:GLU90 4.5 34.7 1.0 CG B:HIS38 4.6 35.1 1.0 C B:ILE34 4.7 33.9 1.0 O A:ARG158 4.8 47.1 1.0 CG2 A:THR108 4.8 47.2 1.0 CB A:THR108 5.0 44.1 1.0

T.J.Kirkman, M.V.B.Dias, A.G.Coyne. Expansion of A Series of Pyrimidine Derivatives Utilising Fragment-Based Merging Leads to Increased Affinity to Mycobacterium Tuberculosis Dihydrofolate Reductase (Unpublished Currently) To Be Published.