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Iodine in PDB 5l3j: Escherichia Coli Dna Gyrase B in Complex with Benzothiazole-Based Inhibitor

Enzymatic activity of Escherichia Coli Dna Gyrase B in Complex with Benzothiazole-Based Inhibitor

All present enzymatic activity of Escherichia Coli Dna Gyrase B in Complex with Benzothiazole-Based Inhibitor:
5.99.1.3;

Protein crystallography data

The structure of Escherichia Coli Dna Gyrase B in Complex with Benzothiazole-Based Inhibitor, PDB code: 5l3j was solved by M.Gjorgjieva, T.Tomasic, M.Barancokova, S.Katsamakas, J.Ilas, S.Montalvao, P.Tammella, L.Peterlin Masic, D.Kikelj, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 70.08 / 2.83
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 116.286, 49.585, 70.212, 90.00, 93.48, 90.00
R / Rfree (%) 25.8 / 28.9

Other elements in 5l3j:

The structure of Escherichia Coli Dna Gyrase B in Complex with Benzothiazole-Based Inhibitor also contains other interesting chemical elements:

Bromine (Br) 2 atoms

Iodine Binding Sites:

The binding sites of Iodine atom in the Escherichia Coli Dna Gyrase B in Complex with Benzothiazole-Based Inhibitor (pdb code 5l3j). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Escherichia Coli Dna Gyrase B in Complex with Benzothiazole-Based Inhibitor, PDB code: 5l3j:

Iodine binding site 1 out of 1 in 5l3j

Go back to Iodine Binding Sites List in 5l3j
Iodine binding site 1 out of 1 in the Escherichia Coli Dna Gyrase B in Complex with Benzothiazole-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Escherichia Coli Dna Gyrase B in Complex with Benzothiazole-Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I402

b:64.1
occ:1.00
OE1 A:GLN335 3.5 59.9 1.0
C A:SER334 4.0 52.9 1.0
N A:GLN335 4.2 54.8 1.0
O A:SER334 4.2 51.6 1.0
O A:PHE332 4.3 52.6 1.0
CA A:SER334 4.3 54.2 1.0
CA A:GLN335 4.6 55.1 1.0
CD A:GLN335 4.7 60.2 1.0
N A:SER334 4.7 52.1 1.0
O A:SER333 4.8 55.0 1.0
C A:SER333 4.9 52.2 1.0
C A:PHE332 4.9 49.6 1.0

Reference:

M.Gjorgjieva, T.Tomasic, M.Barancokova, S.Katsamakas, J.Ilas, P.Tammela, L.Peterlin Masic, D.Kikelj. Discovery of Benzothiazole Scaffold-Based Dna Gyrase B Inhibitors. J.Med.Chem. V. 59 8941 2016.
ISSN: ISSN 0022-2623
PubMed: 27541007
DOI: 10.1021/ACS.JMEDCHEM.6B00864
Page generated: Sun Aug 11 21:22:14 2024

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