Chlorine in PDB 8b8h: Structure of Dcs-Resistant Variant D322N of Alanine Racemase From M. Tuberculosis in Complex with Dcs

All present enzymatic activity of Structure of Dcs-Resistant Variant D322N of Alanine Racemase From M. Tuberculosis in Complex with Dcs:
5.1.1.1;

The structure of Structure of Dcs-Resistant Variant D322N of Alanine Racemase From M. Tuberculosis in Complex with Dcs, PDB code: 8b8h was solved by C.De Chiara, G.Prosser, R.W.Ogrodowicz, L.P.S.De Carvalho, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.93 / 1.78
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	163.94, 163.94, 57.11, 90, 90, 90
R / Rfree (%)	19.9 / 22.3

The structure of Structure of Dcs-Resistant Variant D322N of Alanine Racemase From M. Tuberculosis in Complex with Dcs also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Structure of Dcs-Resistant Variant D322N of Alanine Racemase From M. Tuberculosis in Complex with Dcs (pdb code 8b8h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Dcs-Resistant Variant D322N of Alanine Racemase From M. Tuberculosis in Complex with Dcs, PDB code: 8b8h:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Dcs-Resistant Variant D322N of Alanine Racemase From M. Tuberculosis in Complex with Dcs


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Dcs-Resistant Variant D322N of Alanine Racemase From M. Tuberculosis in Complex with Dcs within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:37.2 occ:1.00 H22 B:EDO404 2.3 42.4 1.0 HH22 A:ARG375 2.6 34.5 1.0 HB2 A:ASN322 2.7 34.3 1.0 O A:HOH635 2.9 33.9 1.0 HZ1 B:LYS44 3.0 45.1 0.9 O1 B:EDO404 3.0 37.6 1.0 HH12 A:ARG375 3.0 33.6 1.0 C2 B:EDO404 3.1 35.3 1.0 HG B:LEU91 3.2 37.1 1.0 OE1 A:GLN323 3.3 37.1 1.0 C1 B:EDO404 3.3 39.5 1.0 NH2 A:ARG375 3.3 28.7 1.0 H11 B:EDO404 3.4 47.4 1.0 H21 B:EDO404 3.4 42.4 1.0 HG2 A:GLN323 3.5 38.4 1.0 HB1 B:ALA70 3.5 35.0 1.0 CB A:ASN322 3.5 28.5 1.0 HZ2 B:LYS44 3.6 45.1 0.6 NZ B:LYS44 3.6 37.5 0.7 NH1 A:ARG375 3.6 28.0 1.0 HO1 B:EDO404 3.7 45.2 1.0 HB3 A:ASN322 3.7 34.3 1.0 HB3 A:GLN323 3.7 34.0 1.0 HB2 B:ALA70 3.8 35.0 1.0 HB2 B:LEU91 3.9 36.1 1.0 HH21 A:ARG375 3.9 34.5 1.0 CZ A:ARG375 3.9 29.4 1.0 HZ3 B:LYS44 4.0 45.1 0.6 O A:ASN322 4.0 26.9 1.0 C A:ASN322 4.1 29.4 1.0 CD A:GLN323 4.1 34.8 1.0 CG B:LEU91 4.1 30.8 1.0 CG A:GLN323 4.1 31.9 1.0 CB B:ALA70 4.1 29.1 1.0 H A:ASN322 4.2 34.6 1.0 CA A:ASN322 4.3 29.2 1.0 O2 B:EDO404 4.3 32.5 1.0 HH11 A:ARG375 4.3 33.6 1.0 HB3 B:LEU91 4.3 36.1 1.0 CB B:LEU91 4.4 30.1 1.0 H12 B:EDO404 4.4 47.4 1.0 CB A:GLN323 4.4 28.3 1.0 HO2 B:EDO404 4.4 39.1 1.0 HB3 B:ALA70 4.5 35.0 1.0 CG A:ASN322 4.6 28.6 1.0 N A:GLN323 4.6 29.3 1.0 HE1 B:TRP90 4.6 35.6 1.0 N A:ASN322 4.6 28.8 1.0 OD1 A:ASN322 4.7 30.4 1.0 HD23 B:LEU91 4.8 39.0 1.0 HE2 B:LYS44 4.8 45.9 1.0 CE B:LYS44 4.9 38.2 0.7 CD2 B:LEU91 4.9 32.5 1.0 H A:GLN323 5.0 35.2 1.0 HD11 B:LEU91 5.0 37.1 1.0 HD12 B:LEU91 5.0 37.1 1.0 HD21 B:LEU91 5.0 39.0 1.0 HG3 A:GLN323 5.0 38.4 1.0 HD2 B:LYS44 5.0 45.2 1.0 CD1 B:LEU91 5.0 30.9 1.0

Chlorine binding site 2 out of 2 in the Structure of Dcs-Resistant Variant D322N of Alanine Racemase From M. Tuberculosis in Complex with Dcs


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Dcs-Resistant Variant D322N of Alanine Racemase From M. Tuberculosis in Complex with Dcs within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:38.9 occ:1.00 HE21 B:GLN323 2.4 46.0 1.0 HD22 A:LEU91 2.6 40.9 0.6 HD23 A:LEU91 2.6 40.9 0.6 HH22 B:ARG375 2.6 37.8 1.0 HB2 B:ASN322 2.9 36.8 1.0 HZ1 A:LYS44 3.0 39.0 0.9 HG A:LEU91 3.0 38.3 0.4 CD2 A:LEU91 3.0 34.1 0.6 O A:HOH641 3.1 34.1 1.0 HH12 B:ARG375 3.2 39.2 1.0 NE2 B:GLN323 3.2 38.3 1.0 O B:HOH632 3.3 37.5 1.0 O A:HOH505 3.3 33.5 1.0 NH2 B:ARG375 3.4 31.4 1.0 HB1 A:ALA70 3.5 35.5 1.0 HD21 A:LEU91 3.6 40.9 0.6 HE22 B:GLN323 3.6 46.0 1.0 HG2 B:GLN323 3.7 42.1 1.0 NZ A:LYS44 3.7 32.5 0.7 HB2 A:LEU91 3.7 37.8 0.4 HB2 A:LEU91 3.7 37.8 0.6 HB2 A:ALA70 3.7 35.5 1.0 HZ2 A:LYS44 3.7 39.0 0.6 CB B:ASN322 3.8 30.6 1.0 NH1 B:ARG375 3.8 32.6 1.0 HB3 B:GLN323 3.8 40.2 1.0 CG A:LEU91 3.9 31.8 0.4 HB3 B:ASN322 3.9 36.8 1.0 HH21 B:ARG375 4.0 37.8 1.0 HZ3 A:LYS44 4.0 39.0 0.6 CB A:ALA70 4.1 29.5 1.0 CZ B:ARG375 4.1 30.0 1.0 HB3 A:LEU91 4.1 37.8 0.6 CG A:LEU91 4.1 31.7 0.6 O B:ASN322 4.1 32.4 1.0 CB A:LEU91 4.2 31.4 0.4 CB A:LEU91 4.2 31.4 0.6 HB3 A:LEU91 4.2 37.8 0.4 CD B:GLN323 4.2 39.9 1.0 HD23 A:LEU91 4.3 39.9 0.4 CG B:GLN323 4.3 35.0 1.0 C B:ASN322 4.3 31.0 1.0 H4 A:OJQ401 4.4 43.2 0.0 H B:ASN322 4.5 34.8 1.0 HD21 A:LEU91 4.5 39.9 0.4 HD13 A:LEU91 4.5 40.0 0.6 CD2 A:LEU91 4.5 33.2 0.4 HB3 A:ALA70 4.5 35.5 1.0 CB B:GLN323 4.5 33.5 1.0 CA B:ASN322 4.5 31.0 1.0 HH11 B:ARG375 4.6 39.2 1.0 HE1 A:TRP90 4.6 31.9 1.0 CD1 A:LEU91 4.8 33.3 0.6 CG B:ASN322 4.8 30.6 1.0 N B:GLN323 4.8 31.2 1.0 HD2 A:LYS44 4.8 39.7 1.0 OD1 B:ASN322 4.9 29.8 1.0 N B:ASN322 4.9 28.9 1.0 HG A:LEU91 4.9 38.1 0.6 HD11 A:LEU91 4.9 39.3 0.4 O A:OJQ401 4.9 36.0 0.0 CE A:LYS44 4.9 33.5 0.7 HE2 A:LYS44 4.9 40.3 1.0 CD1 A:LEU91 4.9 32.7 0.4 HD1 A:TRP90 5.0 34.3 1.0 HD11 A:LEU91 5.0 40.0 0.6 O B:HOH545 5.0 29.8 1.0

C.De Chiara, G.A.Prosser, R.Ogrodowicz, L.P.S.De Carvalho. Structure of the D-Cycloserine-Resistant Variant D322N of Alanine Racemase From Mycobacterium Tuberculosis Acs Bio Med Chem Au 2023.
ISSN: ESSN 2694-2437
DOI: 10.1021/ACSBIOMEDCHEMAU.2C00074