Chlorine in PDB 4ypo: Crystal Structure of Mycobacterium Tuberculosis Ketol-Acid Reductoisomerase in Complex with MG2+

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Ketol-Acid Reductoisomerase in Complex with MG2+:
1.1.1.86;

The structure of Crystal Structure of Mycobacterium Tuberculosis Ketol-Acid Reductoisomerase in Complex with MG2+, PDB code: 4ypo was solved by Y.Lv, L.W.Guddat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.74 / 1.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	157.697, 54.797, 92.230, 90.00, 123.25, 90.00
R / Rfree (%)	15.5 / 16.3

The structure of Crystal Structure of Mycobacterium Tuberculosis Ketol-Acid Reductoisomerase in Complex with MG2+ also contains other interesting chemical elements:

Magnesium	(Mg)	13 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of Mycobacterium Tuberculosis Ketol-Acid Reductoisomerase in Complex with MG2+ (pdb code 4ypo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Mycobacterium Tuberculosis Ketol-Acid Reductoisomerase in Complex with MG2+, PDB code: 4ypo:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Ketol-Acid Reductoisomerase in Complex with MG2+


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Mycobacterium Tuberculosis Ketol-Acid Reductoisomerase in Complex with MG2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:22.4 occ:1.00 H A:GLY131 2.6 16.4 1.0 HE21 A:GLN25 2.6 18.4 1.0 O A:HOH934 2.7 42.8 1.0 HB2 A:SER24 2.8 20.8 0.2 HB3 A:SER24 2.8 25.8 0.8 HA A:PRO130 2.8 18.4 1.0 HG2 A:GLN25 3.0 17.7 1.0 N A:GLY131 3.3 13.7 1.0 NE2 A:GLN25 3.4 15.4 1.0 HB3 A:SER24 3.5 20.8 0.2 OG A:SER24 3.5 25.4 0.8 CB A:SER24 3.6 17.3 0.2 CB A:SER24 3.6 21.5 0.8 CA A:PRO130 3.7 15.3 1.0 CG A:GLN25 3.9 14.8 1.0 HE22 A:GLN25 3.9 18.4 1.0 C A:PRO130 4.0 14.0 1.0 HB3 A:PRO130 4.0 20.7 1.0 HB2 A:SER24 4.0 25.8 0.8 CD A:GLN25 4.1 14.4 1.0 HA3 A:GLY131 4.1 17.5 1.0 H A:GLN25 4.2 16.3 0.8 HG3 A:GLN25 4.2 17.7 1.0 H A:GLN25 4.2 16.3 0.2 OG A:SER24 4.3 19.0 0.2 CB A:PRO130 4.3 17.2 1.0 CA A:GLY131 4.3 14.6 1.0 O A:HOH862 4.3 45.5 1.0 HG A:SER24 4.3 30.5 0.8 HB2 A:PRO130 4.4 20.7 1.0 N A:GLN25 4.4 13.6 1.0 HG A:SER24 4.5 22.8 0.2 O A:HOH792 4.6 19.5 1.0 O A:GLY129 4.6 14.2 1.0 HA2 A:GLY131 4.6 17.5 1.0 O A:HOH627 4.7 20.4 1.0 CA A:SER24 4.7 15.4 0.2 C A:SER24 4.7 14.2 0.2 CA A:SER24 4.7 17.0 0.8 C A:SER24 4.8 14.8 0.8 N A:PRO130 4.8 13.8 1.0 HA A:GLN25 5.0 15.8 1.0 CB A:GLN25 5.0 13.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Ketol-Acid Reductoisomerase in Complex with MG2+


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Mycobacterium Tuberculosis Ketol-Acid Reductoisomerase in Complex with MG2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:17.1 occ:1.00 H B:GLY143 2.5 15.5 1.0 HG A:SER323 2.7 26.7 1.0 HB3 B:LYS142 2.9 21.1 1.0 O A:HOH612 3.1 13.6 1.0 O A:HOH909 3.1 36.5 1.0 OG A:SER323 3.2 22.3 1.0 HB2 B:ALA174 3.2 15.2 1.0 N B:GLY143 3.3 12.9 1.0 HA B:LYS142 3.4 19.0 1.0 HA B:ALA174 3.4 14.1 1.0 HB3 A:SER323 3.5 24.9 1.0 HB3 B:ARG173 3.6 15.8 1.0 O B:HOH590 3.7 20.9 1.0 CB B:LYS142 3.7 17.6 1.0 O B:GLY143 3.8 13.6 1.0 CA B:LYS142 3.9 15.8 1.0 CB A:SER323 3.9 20.8 1.0 HG2 B:LYS142 3.9 26.9 1.0 O B:ARG173 3.9 14.1 1.0 CA B:ALA174 4.0 11.7 1.0 CB B:ALA174 4.0 12.7 1.0 C B:ARG173 4.0 12.7 1.0 N B:ALA174 4.0 11.9 1.0 C B:LYS142 4.0 13.8 1.0 HB2 B:ARG173 4.0 15.8 1.0 CA B:GLY143 4.1 12.9 1.0 HA3 B:GLY143 4.2 15.5 1.0 CB B:ARG173 4.2 13.2 1.0 HE21 B:GLN137 4.2 22.9 1.0 C B:GLY143 4.3 12.4 1.0 HE22 B:GLN137 4.3 22.9 1.0 CG B:LYS142 4.3 22.4 1.0 HB1 B:ALA174 4.3 15.2 1.0 H A:SER323 4.4 18.5 1.0 HB2 A:SER323 4.4 24.9 1.0 H B:ALA174 4.4 14.3 1.0 HB2 B:LYS142 4.5 21.1 1.0 HD3 B:LYS142 4.6 35.0 1.0 NE2 B:GLN137 4.6 19.1 1.0 HB3 B:ALA174 4.7 15.2 1.0 CA B:ARG173 4.8 12.8 1.0 O B:HOH713 4.8 27.8 1.0 O A:LEU321 4.9 13.0 1.0

Y.Lv, A.Kandale, S.J.Wun, R.P.Mcgeary, S.J.Williams, B.Kobe, V.Sieber, M.A.Schembri, G.Schenk, L.W.Guddat. Crystal Structure of Mycobacterium Tuberculosis Ketol-Acid Reductoisomerase at 1.0 Angstrom Resolution - A Potential Target For Anti-Tuberculosis Drug Discovery. Febs J. V. 283 1184 2016.
ISSN: ISSN 1742-464X
PubMed: 26876563
DOI: 10.1111/FEBS.13672