Chlorine in PDB 6scz: Mycobacterium Tuberculosis Alanine Racemase Inhibited By Dcs

All present enzymatic activity of Mycobacterium Tuberculosis Alanine Racemase Inhibited By Dcs:
5.1.1.1;

The structure of Mycobacterium Tuberculosis Alanine Racemase Inhibited By Dcs, PDB code: 6scz was solved by C.De Chiara, A.Purkiss, G.Prosser, M.Homsak, L.P.S.De Carvalho, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	82.09 / 1.57
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	164.178, 164.178, 57.742, 90.00, 90.00, 90.00
R / Rfree (%)	15 / 19

The structure of Mycobacterium Tuberculosis Alanine Racemase Inhibited By Dcs also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Mycobacterium Tuberculosis Alanine Racemase Inhibited By Dcs (pdb code 6scz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Mycobacterium Tuberculosis Alanine Racemase Inhibited By Dcs, PDB code: 6scz:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Mycobacterium Tuberculosis Alanine Racemase Inhibited By Dcs


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mycobacterium Tuberculosis Alanine Racemase Inhibited By Dcs within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:27.1 occ:1.00 HE22 A:GLN323 2.4 27.9 1.0 HD1 B:TRP90 2.9 21.3 1.0 HD21 B:ASN143 3.0 36.1 1.0 O B:HOH626 3.1 44.3 1.0 HB2 B:LEU91 3.1 23.6 1.0 O A:HOH612 3.1 35.4 1.0 HZ2 B:LYS135 3.2 33.0 0.7 NE2 A:GLN323 3.2 23.2 1.0 HD13 B:LEU91 3.3 27.4 1.0 HE3 B:LYS135 3.3 34.0 0.8 O B:HOH562 3.4 35.0 1.0 ND2 B:ASN143 3.5 30.1 1.0 CD1 B:TRP90 3.6 17.7 1.0 HE21 A:GLN323 3.6 27.9 1.0 HZ1 B:LYS135 3.7 33.0 0.4 NZ B:LYS135 3.8 27.5 0.9 HD22 B:LEU91 3.8 28.6 1.0 HE1 B:TRP90 3.9 20.8 1.0 OD1 B:ASN143 4.0 27.6 1.0 CE B:LYS135 4.0 28.3 0.8 HH21 B:ARG142 4.0 40.7 0.6 HD22 B:ASN143 4.0 36.1 1.0 CG B:ASN143 4.0 27.1 1.0 CB B:LEU91 4.0 19.6 1.0 NE1 B:TRP90 4.1 17.3 1.0 NH2 B:ARG142 4.2 33.9 0.6 HH22 B:ARG142 4.2 40.7 0.6 O B:TRP90 4.2 20.1 1.0 CD A:GLN323 4.2 21.7 1.0 CD1 B:LEU91 4.2 22.9 1.0 OE1 A:GLN323 4.3 24.0 1.0 HD3 B:LYS135 4.4 31.4 1.0 HA B:LEU91 4.4 23.5 1.0 H2A3 B:OJQ422 4.4 26.9 1.0 CG B:LEU91 4.5 20.4 1.0 CD2 B:LEU91 4.6 23.8 1.0 HZ3 B:LYS135 4.6 33.0 0.3 HH21 B:ARG142 4.6 26.9 0.4 HD12 B:LEU91 4.7 27.4 1.0 HB3 B:LEU91 4.7 23.6 1.0 CA B:LEU91 4.7 19.6 1.0 CG B:TRP90 4.7 16.9 1.0 C B:TRP90 4.7 18.1 1.0 CD B:LYS135 4.8 26.2 1.0 CZ B:ARG142 4.8 33.5 0.6 HB2 B:TRP90 4.8 21.2 1.0 HE2 B:LYS135 4.8 34.0 0.3 HD11 B:LEU91 4.8 27.4 1.0 HE B:ARG142 4.9 31.1 0.4 N B:LEU91 4.9 17.5 1.0 HD2 B:LYS135 5.0 31.4 1.0

Chlorine binding site 2 out of 3 in the Mycobacterium Tuberculosis Alanine Racemase Inhibited By Dcs


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mycobacterium Tuberculosis Alanine Racemase Inhibited By Dcs within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:28.4 occ:1.00 H A:LEU113 2.3 26.0 1.0 HG2 A:GLN149 2.6 32.5 1.0 HB2 A:SER112 3.0 26.2 1.0 HA A:SER112 3.1 25.3 1.0 O A:HOH681 3.2 24.5 1.0 N A:LEU113 3.2 21.7 1.0 HD12 A:LEU113 3.2 26.9 1.0 O A:HOH694 3.3 43.8 1.0 HB2 A:LEU113 3.3 24.9 1.0 HB3 A:GLN149 3.5 28.2 1.0 CG A:GLN149 3.6 27.1 1.0 HG A:LEU113 3.6 26.4 1.0 CA A:SER112 3.7 21.1 1.0 CB A:SER112 3.8 21.8 1.0 CB A:GLN149 3.9 23.5 1.0 CB A:LEU113 3.9 20.8 1.0 HB2 A:GLN149 3.9 28.2 1.0 C A:SER112 4.0 20.3 1.0 CD1 A:LEU113 4.0 22.4 1.0 CG A:LEU113 4.0 22.0 1.0 HG3 A:GLN149 4.1 32.5 1.0 CA A:LEU113 4.2 21.0 1.0 HB3 A:SER112 4.2 26.2 1.0 H A:ARG114 4.3 27.3 1.0 HG13 A:VAL145 4.4 28.1 1.0 CD A:GLN149 4.4 29.7 1.0 HG22 A:VAL145 4.5 29.9 1.0 HD11 A:LEU113 4.6 26.9 1.0 HD13 A:LEU113 4.6 26.9 1.0 HA A:VAL145 4.7 27.9 1.0 HA A:LEU113 4.8 25.2 1.0 HB3 A:LEU113 4.8 24.9 1.0 OG A:SER112 4.9 22.0 1.0 OE1 A:GLN149 4.9 31.4 1.0 N A:ARG114 4.9 22.8 1.0 HE21 A:GLN149 5.0 38.2 1.0

Chlorine binding site 3 out of 3 in the Mycobacterium Tuberculosis Alanine Racemase Inhibited By Dcs


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mycobacterium Tuberculosis Alanine Racemase Inhibited By Dcs within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:31.3 occ:1.00 H B:GLY144 2.5 33.2 1.0 H B:ARG142 2.6 25.6 1.0 O B:HOH721 2.9 24.4 1.0 HB2 B:LEU140 3.0 28.3 1.0 HA B:ASP137 3.1 23.2 1.0 HA3 B:GLY144 3.3 32.4 1.0 N B:GLY144 3.3 27.7 1.0 OD1 B:ASP137 3.4 22.0 1.0 HB2 B:ASP137 3.4 25.1 1.0 HB2 B:ARG142 3.4 31.8 0.6 O B:HOH701 3.4 18.4 1.0 H B:ASN141 3.4 26.3 1.0 N B:ARG142 3.4 21.4 1.0 HB2 B:ARG142 3.5 27.5 0.4 HB3 B:LEU140 3.6 28.3 1.0 CG B:ASP137 3.7 22.7 1.0 CB B:LEU140 3.7 23.6 1.0 H B:ASN143 3.7 30.8 1.0 HZ3 B:LYS135 3.8 33.0 0.3 CB B:ASP137 3.8 20.9 1.0 CA B:GLY144 3.8 27.0 1.0 N B:ASN141 3.8 21.9 1.0 CA B:ASP137 3.8 19.4 1.0 N B:ASN143 3.9 25.7 1.0 H B:LEU140 4.0 25.9 1.0 C B:ARG142 4.0 22.6 1.0 CA B:ARG142 4.1 24.0 0.6 CA B:ARG142 4.1 22.8 0.4 CB B:ARG142 4.2 26.5 0.6 CB B:ARG142 4.2 22.9 0.4 HD12 B:LEU140 4.2 35.4 1.0 HE B:ARG142 4.3 40.3 0.6 C B:LEU140 4.4 22.5 1.0 HA B:ASN141 4.4 26.9 1.0 HG3 B:ARG142 4.4 30.7 0.4 CA B:LEU140 4.4 21.8 1.0 C B:ASN143 4.4 25.8 1.0 HA2 B:GLY144 4.4 32.4 1.0 C B:ASN141 4.4 23.1 1.0 HZ1 B:LYS135 4.4 33.0 0.4 OD2 B:ASP137 4.4 24.5 1.0 N B:LEU140 4.4 21.6 1.0 NZ B:LYS135 4.5 27.5 0.9 CA B:ASN141 4.5 22.5 1.0 H B:THR138 4.5 22.3 1.0 HG3 B:ARG142 4.5 36.9 0.6 O B:VAL136 4.6 20.4 1.0 HZ2 B:LYS135 4.6 33.0 0.7 N B:ASP137 4.6 18.2 1.0 OD1 B:ASN143 4.7 27.6 1.0 O B:ARG142 4.7 26.3 1.0 H B:GLY139 4.7 26.6 1.0 CA B:ASN143 4.7 25.9 1.0 HB3 B:ASP137 4.8 25.1 1.0 HD13 B:LEU140 4.8 35.4 1.0 CG B:ARG142 4.8 25.6 0.4 CD1 B:LEU140 4.8 29.5 1.0 HB3 B:ARG142 4.9 31.8 0.6 CG B:LEU140 4.9 26.0 1.0 C B:GLY144 4.9 26.4 1.0 HG B:SER173 4.9 19.7 1.0 CG B:ARG142 4.9 30.8 0.6 C B:ASP137 5.0 19.4 1.0 HB3 B:ARG142 5.0 27.5 0.4 C B:VAL136 5.0 18.8 1.0 N B:THR138 5.0 18.6 1.0

C.De Chiara, M.Homsak, G.A.Prosser, H.L.Douglas, A.Garza-Garcia, G.Kelly, A.G.Purkiss, E.W.Tate, L.P.S.De Carvalho. D-Cycloserine Destruction By Alanine Racemase and the Limit of Irreversible Inhibition. Nat.Chem.Biol. 2020.
ISSN: ESSN 1552-4469
PubMed: 32203411
DOI: 10.1038/S41589-020-0498-9