Zinc in PDB 9qi7: Crystal Structure of I105R Mutant of Blac From Mycobacterium Tuberculosis in Complex with Avibactam

All present enzymatic activity of Crystal Structure of I105R Mutant of Blac From Mycobacterium Tuberculosis in Complex with Avibactam:
3.5.2.6;

The structure of Crystal Structure of I105R Mutant of Blac From Mycobacterium Tuberculosis in Complex with Avibactam, PDB code: 9qi7 was solved by A.Chikunova, M.Radojkovic, M.Ubbink, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.60 / 2.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	110.66, 117.068, 51.061, 90, 90, 90
R / Rfree (%)	18.7 / 24.1

The binding sites of Zinc atom in the Crystal Structure of I105R Mutant of Blac From Mycobacterium Tuberculosis in Complex with Avibactam (pdb code 9qi7). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of I105R Mutant of Blac From Mycobacterium Tuberculosis in Complex with Avibactam, PDB code: 9qi7:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of I105R Mutant of Blac From Mycobacterium Tuberculosis in Complex with Avibactam


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of I105R Mutant of Blac From Mycobacterium Tuberculosis in Complex with Avibactam within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn306 b:110.0 occ:0.50 CE1 A:HIS184 3.8 23.9 1.0 ND1 A:HIS184 3.9 27.1 1.0 O A:HOH410 4.0 33.6 1.0 NE2 A:HIS184 4.2 22.7 1.0 O A:HOH434 4.3 65.1 1.0 CG A:HIS184 4.4 30.7 1.0 O A:HOH420 4.5 34.5 1.0 CD2 A:HIS184 4.6 29.5 1.0 OD1 A:ASP63 4.7 21.9 1.0 CG2 A:VAL159 4.8 43.5 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of I105R Mutant of Blac From Mycobacterium Tuberculosis in Complex with Avibactam


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of I105R Mutant of Blac From Mycobacterium Tuberculosis in Complex with Avibactam within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn307 b:104.9 occ:1.00 O A:HOH408 3.1 35.5 1.0 CE1 A:HIS82 3.6 31.8 1.0 OG A:SER154 3.8 26.2 1.0 NE2 A:HIS82 3.9 32.7 1.0 ND1 A:HIS82 4.0 35.0 1.0 CD2 A:LEU155 4.2 32.5 1.0 CE1 A:TYR151 4.2 26.5 1.0 CD2 A:HIS82 4.4 36.2 1.0 CG A:HIS82 4.5 36.6 1.0 O A:ALA198 4.5 27.9 1.0 CB A:SER154 4.7 24.1 1.0 O A:SER154 4.8 26.4 1.0 CD1 A:TYR151 4.8 24.7 1.0

M.Radojkovic, S.F.Koene, A.Chikunova, M.Timmer, S.V.Natarajan, M.Ubbink. High-Resolution Activity and Inhibitor Profiling of Residue 105 in Class A Beta-Lactamases To Be Published.