› 6f94

X-ray diffraction
2.35Å resolution

Crystal Structure of E. coli GyraseB 24kDa in complex with 6-[(ethylcarbamoyl)amino]-4-[(3-methyphenyl)amino]-N-(3-methyphenyl)pyridine-3-carboxamide

Released:
DOI: 10.2210/pdb6f94/pdb
PDB entry 6f94 coloured by chain, front view.
PDB entry 6f94 coloured by chain, side view.
PDB entry 6f94 coloured by chain, top view.
Source organism: Escherichia coli O157:H7
Primary publication:
New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase.
Narramore S, Stevenson CEM, Maxwell A, Lawson DM, Fishwick CWG
Bioorg Med Chem 27 3546-3550 (2019)
PMID: 31257079

Function and Biology Details

Reaction catalysed: 
ATP-dependent breakage, passage and rejoining of double-stranded DNA
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-533009 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
DNA gyrase subunit B Chain: A
Molecule details ›
Chain: A
Length: 221 amino acids
Theoretical weight: 24.28 KDa
Source organism: Escherichia coli O157:H7
Expression system: Escherichia coli
UniProt:
  • Canonical: P0AES6 (Residues: 1-220; Coverage: 27%)
Gene names: JW5625, acrB, b3699, cou, gyrB, himB, hisU, nalC, parA, pcbA
Sequence domains: Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase

Ligands and Environments

1 bound ligand:
Ligand D0H 1 x D0H
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04
Spacegroup: P3221
Unit cell:
a: 99.36Å b: 99.36Å c: 50.03Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.21 0.208 0.252
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Ultrasound-assisted transition-metal-free catalysis: a sustainable route towards the synthesis of bioactive heterocycles.
Borah et al. (2022)
14 other articles

1 mention without citation

DeepFrag: An Open-Source Browser App for Deep-Learning Lead Optimization.
Green et al. (2021)