Chlorine in PDB 6tdf: Crystal Structure of Aspergillus Fumigatus Glucosamine-6-Phosphate N- Acetyltransferase 1 in Complex with Compound 3

All present enzymatic activity of Crystal Structure of Aspergillus Fumigatus Glucosamine-6-Phosphate N- Acetyltransferase 1 in Complex with Compound 3:
2.3.1.4;

The structure of Crystal Structure of Aspergillus Fumigatus Glucosamine-6-Phosphate N- Acetyltransferase 1 in Complex with Compound 3, PDB code: 6tdf was solved by O.G.Raimi, M.Stanley, D.Lockhart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.20 / 2.01
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	70.960, 101.710, 55.910, 90.00, 90.00, 90.00
R / Rfree (%)	21.1 / 26.4

The binding sites of Chlorine atom in the Crystal Structure of Aspergillus Fumigatus Glucosamine-6-Phosphate N- Acetyltransferase 1 in Complex with Compound 3 (pdb code 6tdf). 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 Aspergillus Fumigatus Glucosamine-6-Phosphate N- Acetyltransferase 1 in Complex with Compound 3, PDB code: 6tdf:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Aspergillus Fumigatus Glucosamine-6-Phosphate N- Acetyltransferase 1 in Complex with Compound 3


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 Aspergillus Fumigatus Glucosamine-6-Phosphate N- Acetyltransferase 1 in Complex with Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:49.0 occ:0.50 CL2 A:N3Q202 0.0 49.0 0.5 CAB A:N3Q202 1.7 43.3 0.5 CAA A:N3Q202 2.6 41.4 0.5 CAC A:N3Q202 2.7 43.5 0.5 CAG A:N3Q202 3.0 45.3 0.5 NAH A:N3Q202 3.2 46.7 0.5 CB A:VAL113 3.6 31.2 1.0 OE2 A:GLU129 3.7 59.9 1.0 CG2 A:VAL113 3.8 34.5 1.0 CG1 A:VAL113 3.8 33.7 1.0 CAF A:N3Q202 4.0 40.9 0.5 CAD A:N3Q202 4.0 43.6 0.5 CG A:GLU129 4.0 49.0 1.0 CB A:HIS127 4.0 33.8 1.0 CD A:GLU129 4.0 55.5 1.0 NAK A:N3Q202 4.0 46.9 0.5 NAI A:N3Q202 4.1 44.8 0.5 CAE A:N3Q202 4.4 41.5 0.5 CG A:HIS127 4.5 36.3 1.0 CAJ A:N3Q202 4.6 44.8 0.5 OE1 A:GLU129 4.8 54.9 1.0 CD2 A:HIS127 4.8 36.0 1.0 CA A:VAL113 5.0 32.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Aspergillus Fumigatus Glucosamine-6-Phosphate N- Acetyltransferase 1 in Complex with Compound 3


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 Aspergillus Fumigatus Glucosamine-6-Phosphate N- Acetyltransferase 1 in Complex with Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:49.5 occ:0.50 CL1 A:N3Q202 0.0 49.5 0.5 CAD A:N3Q202 1.7 43.6 0.5 CAE A:N3Q202 2.6 41.5 0.5 CAC A:N3Q202 2.7 43.5 0.5 CAG A:N3Q202 3.0 45.3 0.5 NAK A:N3Q202 3.1 46.9 0.5 CD A:GLU115 3.2 49.8 1.0 CG A:GLU115 3.4 46.2 1.0 OE2 A:GLU115 3.5 49.5 1.0 OE1 A:GLU115 3.5 46.4 1.0 NE2 A:HIS127 3.9 35.8 1.0 CAF A:N3Q202 4.0 40.9 0.5 CAB A:N3Q202 4.0 43.3 0.5 CB A:GLU115 4.0 44.1 1.0 NAH A:N3Q202 4.0 46.7 0.5 CAJ A:N3Q202 4.1 44.8 0.5 CD2 A:HIS127 4.3 36.0 1.0 CE1 A:HIS127 4.4 34.9 1.0 CAA A:N3Q202 4.4 41.4 0.5 NAI A:N3Q202 4.6 44.8 0.5 CG A:HIS127 5.0 36.3 1.0

D.Lockhart, M.Stanley, O.G.Raimi, D.Robinson, D.Boldovjakova, D.Squair, A.T.Ferenbach, W.Fang, D.M.F.Van Aalten. Targeting A Critical Step in Fungal Hexosamine Biosynthesis J.Biol.Chem. 2020.
ISSN: ESSN 1083-351X