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

The structure of Crystal Structure of Penicillin Binding Protein 3 (PBP3) From Mycobacterium Tuerculosis, Complexed with Ampicillin, PDB code: 6kgw 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)	47.80 / 2.41
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	97.246, 84.219, 90.527, 90.00, 111.31, 90.00
R / Rfree (%)	19.7 / 25

The binding sites of Cobalt atom in the Crystal Structure of Penicillin Binding Protein 3 (PBP3) From Mycobacterium Tuerculosis, Complexed with Ampicillin (pdb code 6kgw). 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 Ampicillin, PDB code: 6kgw:
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 Ampicillin


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 Ampicillin within 5.0Å range: probe atom residue distance (Å) B Occ A:Co701 b:39.9 occ:0.50 O A:HOH854 1.8 39.8 1.0 O A:HOH862 1.9 46.3 1.0 NE2 A:HIS652 2.2 39.7 1.0 CD2 A:HIS652 3.1 34.9 1.0 CE1 A:HIS652 3.2 40.7 1.0 CG A:HIS652 4.3 43.7 1.0 ND1 A:HIS652 4.3 44.4 1.0

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


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 Ampicillin within 5.0Å range: probe atom residue distance (Å) B Occ A:Co702 b:86.8 occ:1.00 NE2 A:HIS645 2.2 70.2 1.0 O A:HOH892 2.4 58.3 1.0 O A:HOH900 2.7 73.9 1.0 O A:HOH894 2.8 70.0 1.0 O A:HOH904 2.8 72.3 1.0 CE1 A:HIS645 2.9 62.2 1.0 CD2 A:HIS645 3.4 64.1 1.0 O A:HOH899 3.4 62.7 1.0 ND1 A:HIS645 4.1 61.9 1.0 CG A:HIS645 4.4 59.9 1.0

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


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 Ampicillin within 5.0Å range: probe atom residue distance (Å) B Occ A:Co703 b:54.7 occ:1.00 O A:HOH819 1.7 43.6 1.0 NE2 A:HIS302 2.0 56.4 1.0 O A:HOH830 2.1 44.0 1.0 CE1 A:HIS302 2.8 56.5 1.0 CD2 A:HIS302 3.2 55.0 1.0 ND1 A:HIS302 4.0 53.0 1.0 CG A:HIS302 4.2 53.4 1.0 N A:ARG301 4.7 56.6 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