Cobalt in PDB 6kgu: Crystal Structure of Penicillin Binding Protein 3 (PBP3) From Mycobacterium Tuerculosis, Complexed with Aztreonam

The structure of Crystal Structure of Penicillin Binding Protein 3 (PBP3) From Mycobacterium Tuerculosis, Complexed with Aztreonam, PDB code: 6kgu was solved by Z.K.Lu, A.L.Zhang, X.Liu, L.Guddat, H.T.Yang, Z.H.Rao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.94 / 2.11
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	96.900, 84.640, 90.220, 90.00, 111.95, 90.00
R / Rfree (%)	18.8 / 23

The binding sites of Cobalt atom in the Crystal Structure of Penicillin Binding Protein 3 (PBP3) From Mycobacterium Tuerculosis, Complexed with Aztreonam (pdb code 6kgu). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 3 binding sites of Cobalt where determined in the Crystal Structure of Penicillin Binding Protein 3 (PBP3) From Mycobacterium Tuerculosis, Complexed with Aztreonam, PDB code: 6kgu:
Jump to Cobalt binding site number: 1; 2; 3;

Cobalt binding site 1 out of 3 in the Crystal Structure of Penicillin Binding Protein 3 (PBP3) From Mycobacterium Tuerculosis, Complexed with Aztreonam


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Crystal Structure of Penicillin Binding Protein 3 (PBP3) From Mycobacterium Tuerculosis, Complexed with Aztreonam within 5.0Å range: probe atom residue distance (Å) B Occ A:Co702 b:29.9 occ:0.62 O A:HOH964 1.9 40.1 1.0 O A:HOH993 2.1 37.4 0.9 O A:HOH920 2.1 38.4 0.8 NE2 A:HIS652 2.2 33.5 1.0 O A:HOH996 2.2 38.8 0.8 CD2 A:HIS652 3.0 33.5 1.0 CE1 A:HIS652 3.2 34.4 1.0 O A:HOH986 3.8 40.0 1.0 CG A:HIS652 4.2 31.1 1.0 ND1 A:HIS652 4.3 34.2 1.0 O A:HOH1019 4.4 48.7 1.0 O A:HOH854 4.9 44.7 1.0

Cobalt binding site 2 out of 3 in the Crystal Structure of Penicillin Binding Protein 3 (PBP3) From Mycobacterium Tuerculosis, Complexed with Aztreonam


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Crystal Structure of Penicillin Binding Protein 3 (PBP3) From Mycobacterium Tuerculosis, Complexed with Aztreonam within 5.0Å range: probe atom residue distance (Å) B Occ A:Co703 b:98.3 occ:1.00 NE2 A:HIS645 2.3 56.2 0.8 O A:HOH1007 2.5 55.3 1.0 CE1 A:HIS645 2.9 44.1 0.8 O A:HOH1023 3.2 66.2 1.0 CD2 A:HIS645 3.4 48.3 0.8 O A:HOH937 4.0 49.6 1.0 ND1 A:HIS645 4.1 49.7 0.8 O A:HOH840 4.3 38.1 1.0 CG A:HIS645 4.4 47.9 0.8 O A:ALA636 5.0 34.6 1.0

Cobalt binding site 3 out of 3 in the Crystal Structure of Penicillin Binding Protein 3 (PBP3) From Mycobacterium Tuerculosis, Complexed with Aztreonam


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 3 of Crystal Structure of Penicillin Binding Protein 3 (PBP3) From Mycobacterium Tuerculosis, Complexed with Aztreonam within 5.0Å range: probe atom residue distance (Å) B Occ A:Co704 b:43.6 occ:1.00 O A:HOH897 1.5 31.1 1.0 O A:HOH903 1.9 35.9 1.0 NE2 A:HIS302 2.0 39.3 1.0 CE1 A:HIS302 2.9 40.9 1.0 CD2 A:HIS302 3.1 43.8 1.0 ND1 A:HIS302 4.1 38.0 1.0 CG A:HIS302 4.2 45.6 1.0

Z.Lu, H.Wang, A.Zhang, X.Liu, W.Zhou, C.Yang, L.Guddat, H.Yang, C.J.Schofield, Z.Rao. Structures Ofmycobacterium Tuberculosispenicillin-Binding Protein 3 in Complex with Fivebeta-Lactam Antibiotics Reveal Mechanism of Inactivation. Mol.Pharmacol. V. 97 287 2020.
ISSN: ESSN 1521-0111
PubMed: 32086254
DOI: 10.1124/MOL.119.118042