Chlorine in PDB 8i62: Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with Barbituric Acid, Form I

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with Barbituric Acid, Form I:
3.2.2.27;

The structure of Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with Barbituric Acid, Form I, PDB code: 8i62 was solved by P.Raj, A.Paul, B.Gopal, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.26 / 1.26
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.28, 63.91, 45.28, 90, 112.7, 90
R / Rfree (%)	10.9 / 14.3

The binding sites of Chlorine atom in the Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with Barbituric Acid, Form I (pdb code 8i62). 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 Uracil-Dna Glycosylase in Complex with Barbituric Acid, Form I, PDB code: 8i62:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with Barbituric Acid, Form I


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 Uracil-Dna Glycosylase in Complex with Barbituric Acid, Form I within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:17.5 occ:1.00 O A:HOH567 3.1 14.9 1.0 O A:HOH494 3.1 13.4 1.0 O A:HOH708 3.2 41.4 1.0 N A:ARG170 3.3 13.3 1.0 O A:HOH569 3.4 24.2 1.0 CA A:GLY169 3.8 11.7 1.0 CB A:ARG170 4.0 18.3 1.0 CG A:ARG170 4.0 22.6 1.0 C A:GLY169 4.1 12.4 1.0 O A:HOH444 4.1 49.4 1.0 CA A:ARG170 4.3 15.3 1.0 CB A:HIS191 4.4 11.7 1.0 NE2 A:GLN67 4.6 13.8 1.0 CD A:ARG170 4.6 30.2 1.0 O A:HOH680 4.8 27.5 1.0 O A:HOH723 4.9 29.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with Barbituric Acid, Form I


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 Uracil-Dna Glycosylase in Complex with Barbituric Acid, Form I within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:33.8 occ:1.00 NE A:ARG133 2.9 19.2 0.5 N A:ARG41 3.0 18.2 0.5 N A:ARG41 3.1 18.8 0.5 O A:HOH463 3.3 30.1 1.0 NH2 A:ARG133 3.5 23.5 0.5 NH2 A:ARG41 3.5 33.3 0.5 CB A:ARG41 3.6 19.8 0.5 NE A:ARG41 3.6 34.0 0.5 CG A:ARG41 3.6 20.8 0.5 CA A:ARG40 3.6 16.2 1.0 CZ A:ARG133 3.6 27.1 0.5 CG A:ARG133 3.8 14.6 0.5 CB A:ARG41 3.8 20.7 0.5 C A:ARG40 3.8 16.7 1.0 CG A:ARG133 3.8 18.7 0.5 CD A:ARG41 3.8 27.6 0.5 CD A:ARG133 3.9 16.6 0.5 CA A:ARG41 3.9 16.4 0.5 CA A:ARG41 4.0 17.6 0.5 CD A:ARG133 4.0 27.8 0.5 CZ A:ARG41 4.0 37.8 0.5 CB A:ARG40 4.1 17.4 1.0 CG A:ARG41 4.3 24.8 0.5 O A:ARG41 4.3 15.4 0.5 CD A:PRO134 4.4 14.6 1.0 O A:ARG41 4.4 14.9 0.5 O A:GLY39 4.4 21.6 1.0 CG A:ARG40 4.6 20.6 1.0 C A:ARG41 4.6 14.5 0.5 C A:ARG41 4.6 13.7 0.5 CD A:ARG41 4.6 27.8 0.5 O A:HOH666 4.8 40.9 1.0 N A:ARG40 4.8 15.9 1.0 CG A:PRO134 4.8 16.4 1.0 NH1 A:ARG133 4.9 33.3 0.5 O A:ARG40 5.0 18.4 1.0

S.Kesharwani, P.Raj, A.Paul, K.Roy, A.Bhanot, A.Mehta, A.Gopal, U.Varshney, B.Gopal, S.Sundriyal. Crystal Structures of Non-Uracil Ring Fragments in Complex with Mycobacterium Tuberculosis Uracil Dna Glycosylase (Mtung) As A Starting Point For Novel Inhibitor Design: A Case Study with the Barbituric Acid Fragment Eur.J.Med.Chem. V. 258 15604 2023.
ISSN: ISSN 0223-5234
DOI: 10.1016/J.EJMECH.2023.115604