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

The structure of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 5- (Cyclopropylethynyl)-6-(2-Methoxyphenyl)Pyrimidine-2,4-Diamine, PDB code: 8coq 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)	51.14 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.474, 72.81, 71.844, 90, 90, 90
R / Rfree (%)	21 / 23.4

The binding sites of Cobalt atom in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 5- (Cyclopropylethynyl)-6-(2-Methoxyphenyl)Pyrimidine-2,4-Diamine (pdb code 8coq). 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-Methoxyphenyl)Pyrimidine-2,4-Diamine, PDB code: 8coq:
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-Methoxyphenyl)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-Methoxyphenyl)Pyrimidine-2,4-Diamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Co203 b:25.2 occ:1.00 O A:HOH312 2.1 29.8 1.0 O A:HOH341 2.1 27.6 1.0 NE2 B:HIS157 2.1 76.3 1.0 NE2 A:HIS38 2.1 32.0 1.0 O A:HOH368 2.2 32.6 1.0 O A:HOH332 2.2 27.0 1.0 CE1 B:HIS157 3.0 37.1 1.0 CE1 A:HIS38 3.1 31.1 1.0 CD2 A:HIS38 3.1 27.0 1.0 CD2 B:HIS157 3.2 31.5 1.0 O A:ILE34 3.8 23.4 1.0 OE1 A:GLU90 3.9 26.6 1.0 OE2 A:GLU90 4.0 39.2 1.0 O A:MET36 4.1 26.5 1.0 OG1 B:THR108 4.1 34.8 1.0 ND1 B:HIS157 4.2 31.3 1.0 ND1 A:HIS38 4.2 27.6 1.0 CG A:HIS38 4.3 29.8 1.0 CD A:GLU90 4.3 31.8 1.0 CG B:HIS157 4.3 36.2 1.0 O A:HOH353 4.4 36.6 1.0 O A:GLU33 4.5 29.8 1.0 O B:ARG158 4.5 41.7 1.0 C A:ILE34 4.7 25.5 1.0 O B:SER159 4.7 54.2 1.0

Cobalt binding site 2 out of 2 in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 5- (Cyclopropylethynyl)-6-(2-Methoxyphenyl)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-Methoxyphenyl)Pyrimidine-2,4-Diamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Co203 b:32.9 occ:1.00 O B:HOH344 2.0 31.4 1.0 NE2 B:HIS38 2.1 32.2 1.0 O B:HOH314 2.1 29.7 1.0 O B:HOH317 2.3 31.9 1.0 O B:HOH322 2.3 29.2 1.0 NE2 A:HIS157 3.0 45.2 1.0 CE1 B:HIS38 3.1 28.7 1.0 CD2 B:HIS38 3.1 27.2 1.0 CE1 A:HIS157 3.7 40.1 1.0 O B:ILE34 3.8 26.0 1.0 OE2 B:GLU90 3.9 29.6 1.0 O B:HOH312 3.9 34.5 1.0 CD2 A:HIS157 4.1 42.8 1.0 OE1 B:GLU90 4.2 33.8 1.0 ND1 B:HIS38 4.2 28.1 1.0 CG B:HIS38 4.2 27.4 1.0 O B:MET36 4.2 25.6 1.0 CD B:GLU90 4.3 29.8 1.0 O A:ARG158 4.5 39.1 1.0 CA A:SER159 4.5 39.9 1.0 O B:GLU33 4.6 27.7 1.0 CB A:THR108 4.7 32.6 1.0 O A:SER159 4.7 47.0 1.0 OG1 A:THR108 4.7 33.6 1.0 C B:ILE34 4.7 24.9 1.0 CG2 A:THR108 4.8 34.5 1.0 ND1 A:HIS157 5.0 43.6 1.0

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