Cobalt in PDB 8cow: Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 5- (Cyclopropylethynyl)-6-(2-Fluorophenyl)Pyrimidine-2,4-Diamine

The structure of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 5- (Cyclopropylethynyl)-6-(2-Fluorophenyl)Pyrimidine-2,4-Diamine, PDB code: 8cow 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)	51.02 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.104, 72.507, 71.794, 90, 90, 90
R / Rfree (%)	21.6 / 25.6

The structure of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 5- (Cyclopropylethynyl)-6-(2-Fluorophenyl)Pyrimidine-2,4-Diamine also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Cobalt atom in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 5- (Cyclopropylethynyl)-6-(2-Fluorophenyl)Pyrimidine-2,4-Diamine (pdb code 8cow). 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 5- (Cyclopropylethynyl)-6-(2-Fluorophenyl)Pyrimidine-2,4-Diamine, PDB code: 8cow:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 5- (Cyclopropylethynyl)-6-(2-Fluorophenyl)Pyrimidine-2,4-Diamine


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 5- (Cyclopropylethynyl)-6-(2-Fluorophenyl)Pyrimidine-2,4-Diamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Co203 b:28.4 occ:1.00 O A:HOH320 1.8 28.5 1.0 O B:HOH335 2.0 26.6 1.0 NE2 A:HIS157 2.1 29.9 1.0 NE2 B:HIS38 2.1 27.1 1.0 O B:HOH362 2.1 29.4 1.0 O A:HOH354 2.2 31.0 1.0 CD2 A:HIS157 3.0 27.5 1.0 CD2 B:HIS38 3.1 28.1 1.0 CE1 A:HIS157 3.1 30.7 1.0 CE1 B:HIS38 3.2 28.7 1.0 O B:ILE34 3.9 24.1 1.0 OE2 B:GLU90 3.9 32.3 1.0 OG1 A:THR108 4.2 31.9 1.0 O B:MET36 4.2 24.0 1.0 CG A:HIS157 4.2 30.8 1.0 ND1 A:HIS157 4.2 32.5 1.0 ND1 B:HIS38 4.3 29.4 1.0 OE1 B:GLU90 4.3 39.2 1.0 CG B:HIS38 4.3 27.2 1.0 CD B:GLU90 4.4 39.2 1.0 O B:GLU33 4.4 28.4 1.0 O B:HOH344 4.6 33.1 1.0 O A:ARG158 4.7 49.8 1.0 C B:ILE34 4.7 25.7 1.0

Cobalt binding site 2 out of 2 in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 5- (Cyclopropylethynyl)-6-(2-Fluorophenyl)Pyrimidine-2,4-Diamine


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 5- (Cyclopropylethynyl)-6-(2-Fluorophenyl)Pyrimidine-2,4-Diamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Co204 b:32.8 occ:0.96 O B:HOH346 2.0 29.4 1.0 O B:HOH356 2.0 34.1 1.0 NE2 A:HIS38 2.1 33.3 1.0 O A:HOH321 2.1 31.3 1.0 O A:HOH357 2.2 31.6 1.0 O A:HOH340 2.2 31.7 1.0 CE1 A:HIS38 3.0 29.0 1.0 CD2 A:HIS38 3.2 28.0 1.0 O A:HOH317 3.7 41.6 1.0 O A:ILE34 3.8 25.2 1.0 OE2 A:GLU90 3.9 32.6 1.0 O B:HOH395 4.0 59.7 1.0 ND1 A:HIS38 4.1 30.3 1.0 O A:MET36 4.2 26.6 1.0 OE1 A:GLU90 4.2 41.1 1.0 CG A:HIS38 4.3 27.2 1.0 CD A:GLU90 4.3 37.3 1.0 O B:ARG158 4.4 38.3 1.0 O B:SER159 4.5 50.5 1.0 CA B:SER159 4.5 40.3 1.0 O A:GLU33 4.6 26.8 1.0 O A:HOH384 4.6 49.7 1.0 CB B:THR108 4.7 26.9 1.0 CG2 B:THR108 4.7 31.3 1.0 C A:ILE34 4.7 25.8 1.0 OG1 B:THR108 4.8 31.2 1.0 C B:SER159 5.0 44.9 1.0

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