Chlorine in PDB 8i6b: Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Hydroxy-2,4(1H,3H)-Pyrimidinedione, Form I

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Hydroxy-2,4(1H,3H)-Pyrimidinedione, Form I

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Hydroxy-2,4(1H,3H)-Pyrimidinedione, Form I:
3.2.2.27;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Hydroxy-2,4(1H,3H)-Pyrimidinedione, Form I, PDB code: 8i6b 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) 30.49 / 1.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 39.16, 63.68, 45.19, 90, 112.58, 90
R / Rfree (%) 14.9 / 18.2

Other elements in 8i6b:

The structure of Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Hydroxy-2,4(1H,3H)-Pyrimidinedione, Form I also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Hydroxy-2,4(1H,3H)-Pyrimidinedione, Form I (pdb code 8i6b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Hydroxy-2,4(1H,3H)-Pyrimidinedione, Form I, PDB code: 8i6b:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 8i6b

Go back to Chlorine Binding Sites List in 8i6b
Chlorine binding site 1 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Hydroxy-2,4(1H,3H)-Pyrimidinedione, 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 5-Hydroxy-2,4(1H,3H)-Pyrimidinedione, Form I within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl309

b:33.9
occ:1.00
 NA A:NA308 2.8 23.0 1.0
O A:VAL123 3.0 8.7 1.0
O A:ALA119 3.0 8.3 1.0
O A:HOH527 3.3 22.9 1.0
CB A:PHE55 3.4 10.3 1.0
C A:VAL123 3.5 7.8 1.0
O A:HOH431 3.8 16.7 1.0
N A:LEU124 3.9 7.5 1.0
CA A:LEU124 3.9 7.8 1.0
C A:ALA119 3.9 7.0 1.0
CA A:ALA119 4.0 7.1 1.0
N A:VAL123 4.0 6.9 1.0
CG A:PHE55 4.1 10.2 1.0
C A:GLY122 4.3 7.4 1.0
CG2 A:VAL60 4.3 8.3 1.0
CA A:GLY122 4.4 8.7 1.0
CB A:ALA119 4.4 6.9 1.0
CA A:VAL123 4.4 7.3 1.0
CB A:LEU124 4.5 8.4 1.0
CD2 A:PHE55 4.7 9.9 1.0
CD1 A:PHE55 4.7 10.1 1.0
N A:GLY122 4.7 8.3 1.0
CA A:PHE55 4.7 9.7 1.0
CD1 A:LEU124 4.7 12.4 1.0
O A:ALA52 4.8 8.0 1.0
C A:PHE55 4.9 10.3 1.0
O A:GLY122 4.9 7.5 1.0

Chlorine binding site 2 out of 3 in 8i6b

Go back to Chlorine Binding Sites List in 8i6b
Chlorine binding site 2 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Hydroxy-2,4(1H,3H)-Pyrimidinedione, 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 5-Hydroxy-2,4(1H,3H)-Pyrimidinedione, Form I within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl310

b:19.6
occ:1.00
 O A:HOH517 3.0 20.0 1.0
N A:ARG41 3.1 11.4 1.0
O A:HOH503 3.1 19.1 1.0
NE A:ARG133 3.2 12.9 1.0
O A:HOH673 3.6 40.8 1.0
CG A:ARG133 3.7 10.0 1.0
CB A:ARG41 3.7 14.8 1.0
CA A:ARG40 3.7 10.2 1.0
NH2 A:ARG133 3.9 15.1 1.0
C A:ARG40 3.9 10.5 1.0
CG A:ARG41 3.9 18.4 1.0
CA A:ARG41 4.0 12.4 1.0
CZ A:ARG133 4.0 13.5 1.0
CD A:ARG133 4.1 11.7 1.0
C2 A:DMS303 4.1 18.9 1.0
CB A:ARG40 4.2 9.6 1.0
CD A:PRO134 4.2 7.9 1.0
O A:ARG41 4.3 10.4 1.0
CG A:PRO134 4.5 8.7 1.0
C A:ARG41 4.6 10.1 1.0
O A:GLY39 4.6 10.8 1.0
CG A:ARG40 4.7 10.4 1.0
CB A:PRO134 4.8 8.4 1.0
O A:HOH609 4.9 23.8 1.0
N A:ARG40 5.0 9.1 1.0
N A:PRO134 5.0 8.0 1.0

Chlorine binding site 3 out of 3 in 8i6b

Go back to Chlorine Binding Sites List in 8i6b
Chlorine binding site 3 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Hydroxy-2,4(1H,3H)-Pyrimidinedione, Form I


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Mycobacterium Tuberculosis Uracil-Dna Glycosylase in Complex with 5-Hydroxy-2,4(1H,3H)-Pyrimidinedione, Form I within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl311

b:37.4
occ:1.00
 OE2 A:GLU212 3.2 22.5 1.0
O A:GLU212 3.5 11.7 1.0
CA A:GLY216 3.8 15.5 1.0
CD A:GLU212 4.0 20.7 1.0
CG A:GLU212 4.0 17.9 1.0
C A:GLU212 4.2 10.8 1.0
CA A:LEU213 4.3 8.7 1.0
CD2 A:LEU213 4.3 9.2 1.0
N A:GLY216 4.4 15.2 1.0
N A:LEU213 4.5 9.0 1.0
O A:LEU213 4.8 9.9 1.0
C A:GLY216 4.9 15.9 1.0
C A:LEU213 5.0 9.1 1.0

Reference:

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
Page generated: Wed Jul 26 17:00:34 2023

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy