Cobalt in PDB 8cq8: Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with Methyl 4-(2,6-Diamino-5-(Cyclopropylethynyl)Pyrimidin-4-Yl)Benzoate

The structure of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with Methyl 4-(2,6-Diamino-5-(Cyclopropylethynyl)Pyrimidin-4-Yl)Benzoate, PDB code: 8cq8 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)	46.57 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.9, 71.453, 72.26, 90, 90, 90
R / Rfree (%)	21 / 24

The binding sites of Cobalt atom in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with Methyl 4-(2,6-Diamino-5-(Cyclopropylethynyl)Pyrimidin-4-Yl)Benzoate (pdb code 8cq8). 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 Methyl 4-(2,6-Diamino-5-(Cyclopropylethynyl)Pyrimidin-4-Yl)Benzoate, PDB code: 8cq8:
Jump to Cobalt binding site number: 1; 2;

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


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 Methyl 4-(2,6-Diamino-5-(Cyclopropylethynyl)Pyrimidin-4-Yl)Benzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Co304 b:30.4 occ:1.00 O B:HOH435 1.8 29.2 1.0 NE2 B:HIS157 2.2 32.5 1.0 O A:HOH439 2.2 29.2 1.0 O A:HOH441 2.2 30.1 1.0 NE2 A:HIS38 2.2 31.3 1.0 CE1 A:HIS38 3.0 31.1 1.0 CE1 B:HIS157 3.1 31.8 1.0 CD2 B:HIS157 3.2 33.8 1.0 CD2 A:HIS38 3.3 28.1 1.0 OE1 A:GLU90 3.9 29.0 1.0 OG1 B:THR108 4.0 35.8 1.0 O A:ILE34 4.1 22.8 1.0 ND1 A:HIS38 4.2 30.1 1.0 ND1 B:HIS157 4.2 34.1 1.0 O A:MET36 4.3 27.5 1.0 CG B:HIS157 4.3 32.3 1.0 OE2 A:GLU90 4.3 34.1 1.0 CG A:HIS38 4.4 28.3 1.0 CD A:GLU90 4.4 29.2 1.0 O A:GLU33 4.5 30.3 1.0 O A:HOH431 4.6 28.8 1.0 C A:ILE34 4.9 26.1 1.0 O B:ARG158 4.9 42.8 1.0

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


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 Methyl 4-(2,6-Diamino-5-(Cyclopropylethynyl)Pyrimidin-4-Yl)Benzoate within 5.0Å range: probe atom residue distance (Å) B Occ B:Co305 b:30.7 occ:1.00 O B:HOH414 1.8 37.0 1.0 NE2 B:HIS38 2.1 29.3 1.0 O B:HOH442 2.1 27.8 1.0 O B:HOH436 2.7 30.8 1.0 CE1 B:HIS38 2.9 31.1 1.0 NE2 A:HIS157 3.2 38.1 1.0 CD2 B:HIS38 3.2 28.6 1.0 CE1 A:HIS157 3.6 33.5 1.0 O A:HOH450 3.9 30.4 1.0 O B:ILE34 4.0 22.7 1.0 OE1 B:GLU90 4.0 31.8 1.0 ND1 B:HIS38 4.1 29.3 1.0 CG B:HIS38 4.3 30.1 1.0 O B:MET36 4.3 25.5 1.0 O B:GLU33 4.4 27.9 1.0 OE2 B:GLU90 4.4 38.9 1.0 O A:ARG158 4.5 35.3 1.0 CD2 A:HIS157 4.5 39.8 1.0 CD B:GLU90 4.5 33.0 1.0 O A:SER159 4.5 39.9 1.0 CA A:SER159 4.5 38.8 1.0 CB A:THR108 4.6 35.1 1.0 C B:ILE34 4.7 23.1 1.0 OG1 A:THR108 4.7 32.0 1.0 O B:HOH457 4.8 35.8 1.0 CG2 A:THR108 4.8 32.0 1.0 ND1 A:HIS157 4.9 37.8 1.0 C A:SER159 5.0 40.8 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.