Chlorine in PDB 9azh: Native Nnha in P1

All present enzymatic activity of Native Nnha in P1:
3.5.99.9;

The structure of Native Nnha in P1, PDB code: 9azh was solved by T.S.Peat, J.Newman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.09 / 2.04
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	59.727, 117.377, 121.125, 117.14, 91.3, 101.38
R / Rfree (%)	15.6 / 17.9

The structure of Native Nnha in P1 also contains other interesting chemical elements:

Sodium

(Na)

3 atoms

The binding sites of Chlorine atom in the Native Nnha in P1 (pdb code 9azh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Native Nnha in P1, PDB code: 9azh:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Native Nnha in P1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Native Nnha in P1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl403 b:19.8 occ:1.00 O C:HOH752 3.0 33.4 1.0 OG C:SER29 3.1 14.7 1.0 O F:HOH722 3.2 15.7 1.0 O E:HOH415 3.2 17.4 1.0 O F:HOH673 3.4 18.2 1.0 CB C:SER29 3.8 15.6 1.0 CE2 F:TYR289 4.0 14.4 1.0 CB C:TYR31 4.1 12.5 1.0 CD2 C:TYR31 4.1 13.1 1.0 CD2 F:TYR289 4.1 14.8 1.0 CG C:GLU32 4.3 19.1 1.0 CD C:GLU32 4.5 23.0 1.0 CG C:TYR31 4.5 13.0 1.0 OE2 C:GLU32 4.7 21.6 1.0 N C:GLU32 4.7 12.5 1.0 OE2 E:GLU248 4.7 16.7 1.0 NH1 F:ARG379 4.8 16.1 1.0 O F:HOH720 4.8 12.5 1.0 OE1 C:GLU32 4.9 24.6 1.0 O F:HOH642 5.0 9.5 1.0 O E:HOH641 5.0 32.2 1.0

Chlorine binding site 2 out of 2 in the Native Nnha in P1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Native Nnha in P1 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl402 b:17.1 occ:1.00 O F:HOH599 3.0 16.4 1.0 O D:HOH777 3.1 28.2 1.0 O E:HOH572 3.1 18.5 1.0 OG D:SER29 3.1 12.4 1.0 O E:HOH559 3.2 15.4 1.0 CB D:SER29 3.8 12.5 1.0 CE2 E:TYR289 4.0 15.4 1.0 CD2 E:TYR289 4.0 13.2 1.0 CB D:TYR31 4.1 9.9 1.0 CD2 D:TYR31 4.1 11.0 1.0 CG D:GLU32 4.4 14.0 1.0 CG D:TYR31 4.5 10.1 1.0 CD D:GLU32 4.6 16.2 1.0 NH1 E:ARG379 4.8 17.5 1.0 N D:GLU32 4.8 9.7 1.0 OE2 F:GLU248 4.8 13.2 1.0 O E:HOH565 4.9 12.1 1.0 O E:HOH507 4.9 9.4 1.0 OE2 D:GLU32 4.9 18.0 1.0 OE1 D:GLU32 4.9 18.3 1.0

F.H.Ahmed, J.W.Liu, S.Royan, A.C.Warden, L.Esquirol, G.Pandey, J.Newman, C.Scott, T.S.Peat. Structural Insights Into the Enzymatic Breakdown of Azomycin-Derived Antibiotics By 2-Nitroimdazole Hydrolase (Nnha). Commun Biol V. 7 1676 2024.
ISSN: ESSN 2399-3642
PubMed: 39702827
DOI: 10.1038/S42003-024-07336-6