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Bromine in PDB 6f86: Crystal Structure of E. Coli Gyraseb 24KDA in Complex with 4-(4-Bromo- 1H-Pyrazol-1-Yl)-6-[(Ethylcarbamoyl)Amino]-N-(Pyridin-3-Yl)Pyridine- 3-Carboxamide

Enzymatic activity of Crystal Structure of E. Coli Gyraseb 24KDA in Complex with 4-(4-Bromo- 1H-Pyrazol-1-Yl)-6-[(Ethylcarbamoyl)Amino]-N-(Pyridin-3-Yl)Pyridine- 3-Carboxamide

All present enzymatic activity of Crystal Structure of E. Coli Gyraseb 24KDA in Complex with 4-(4-Bromo- 1H-Pyrazol-1-Yl)-6-[(Ethylcarbamoyl)Amino]-N-(Pyridin-3-Yl)Pyridine- 3-Carboxamide:
5.99.1.3;

Protein crystallography data

The structure of Crystal Structure of E. Coli Gyraseb 24KDA in Complex with 4-(4-Bromo- 1H-Pyrazol-1-Yl)-6-[(Ethylcarbamoyl)Amino]-N-(Pyridin-3-Yl)Pyridine- 3-Carboxamide, PDB code: 6f86 was solved by S.K.Narramore, C.E.M.Stevenson, D.M.Lawson, A.Maxwell, C.W.G.Fishwick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.67 / 1.90
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 99.340, 99.340, 50.210, 90.00, 90.00, 120.00
R / Rfree (%) 20.3 / 21.9

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of E. Coli Gyraseb 24KDA in Complex with 4-(4-Bromo- 1H-Pyrazol-1-Yl)-6-[(Ethylcarbamoyl)Amino]-N-(Pyridin-3-Yl)Pyridine- 3-Carboxamide (pdb code 6f86). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of E. Coli Gyraseb 24KDA in Complex with 4-(4-Bromo- 1H-Pyrazol-1-Yl)-6-[(Ethylcarbamoyl)Amino]-N-(Pyridin-3-Yl)Pyridine- 3-Carboxamide, PDB code: 6f86:

Bromine binding site 1 out of 1 in 6f86

Go back to Bromine Binding Sites List in 6f86
Bromine binding site 1 out of 1 in the Crystal Structure of E. Coli Gyraseb 24KDA in Complex with 4-(4-Bromo- 1H-Pyrazol-1-Yl)-6-[(Ethylcarbamoyl)Amino]-N-(Pyridin-3-Yl)Pyridine- 3-Carboxamide


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of E. Coli Gyraseb 24KDA in Complex with 4-(4-Bromo- 1H-Pyrazol-1-Yl)-6-[(Ethylcarbamoyl)Amino]-N-(Pyridin-3-Yl)Pyridine- 3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br500

b:55.6
occ:1.00
 BR A:CWW500 0.0 55.6 1.0
CAV A:CWW500 1.9 42.6 1.0
CAU A:CWW500 2.8 41.1 1.0
CAW A:CWW500 2.9 37.9 1.0
NAT A:CWW500 3.9 39.2 1.0
NAS A:CWW500 4.0 36.1 1.0
CG1 A:ILE94 4.1 32.4 1.0
CD1 A:ILE94 4.2 31.3 1.0
CG2 A:ILE94 4.6 31.0 1.0

Reference:

S.Narramore, C.E.M.Stevenson, A.Maxwell, D.M.Lawson, C.W.G.Fishwick. New Insights Into the Binding Mode of Pyridine-3-Carboxamide Inhibitors of E. Coli Dna Gyrase. Bioorg.Med.Chem. V. 27 3546 2019.
ISSN: ESSN 1464-3391
PubMed: 31257079
DOI: 10.1016/J.BMC.2019.06.015
Page generated: Thu Jul 11 01:53:38 2024

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