Fluorine in PDB 2w0w: Crystal Structure of Glmu From Haemophilus Influenzae in Complex with Quinazoline Inhibitor 2

All present enzymatic activity of Crystal Structure of Glmu From Haemophilus Influenzae in Complex with Quinazoline Inhibitor 2:
2.3.1.157;

The structure of Crystal Structure of Glmu From Haemophilus Influenzae in Complex with Quinazoline Inhibitor 2, PDB code: 2w0w was solved by I.Mochalkin, M.Melnick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	117.04 / 2.59
Space group	P 63 2 2
Cell size a, b, c (Å), α, β, γ (°)	107.812, 107.812, 234.441, 90.00, 90.00, 120.00
R / Rfree (%)	24.8 / 29.4

The binding sites of Fluorine atom in the Crystal Structure of Glmu From Haemophilus Influenzae in Complex with Quinazoline Inhibitor 2 (pdb code 2w0w). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Glmu From Haemophilus Influenzae in Complex with Quinazoline Inhibitor 2, PDB code: 2w0w:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Glmu From Haemophilus Influenzae in Complex with Quinazoline Inhibitor 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Glmu From Haemophilus Influenzae in Complex with Quinazoline Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1454 b:48.4 occ:1.00 F85 A:LZS1454 0.0 48.4 1.0 C83 A:LZS1454 1.3 48.3 1.0 F81 A:LZS1454 2.1 48.1 1.0 F83 A:LZS1454 2.2 48.1 1.0 C16 A:LZS1454 2.3 48.5 1.0 O18 A:LZS1454 3.2 48.6 1.0 S12 A:LZS1454 3.3 48.9 1.0 ND2 A:ASN169 3.4 57.5 1.0 CA A:GLY171 3.5 55.5 1.0 C20 A:LZS1454 3.7 49.2 1.0 N A:GLY171 3.9 55.8 1.0 C29 A:LZS1454 4.0 49.0 1.0 O17 A:LZS1454 4.1 48.3 1.0 N7 A:LZS1454 4.1 49.9 1.0 C A:THR170 4.3 56.2 1.0 C24 A:LZS1454 4.3 49.6 1.0 CG A:ASN169 4.3 57.9 1.0 O A:THR170 4.4 56.1 1.0 O A:ASN169 4.5 57.7 1.0 OH A:TYR103 4.5 50.8 1.0 N8 A:LZS1454 4.6 49.6 1.0 O A:HOH2010 4.8 57.9 1.0 N14 A:LZS1454 4.8 49.7 1.0 C3 A:LZS1454 4.9 49.9 1.0 OD1 A:ASN169 4.9 57.8 1.0 CZ A:TYR103 4.9 51.2 1.0 C A:GLY171 4.9 55.6 1.0 C10 A:LZS1454 5.0 50.0 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Glmu From Haemophilus Influenzae in Complex with Quinazoline Inhibitor 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Glmu From Haemophilus Influenzae in Complex with Quinazoline Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1454 b:48.1 occ:1.00 F81 A:LZS1454 0.0 48.1 1.0 C83 A:LZS1454 1.3 48.3 1.0 F85 A:LZS1454 2.1 48.4 1.0 F83 A:LZS1454 2.2 48.1 1.0 C16 A:LZS1454 2.3 48.5 1.0 ND2 A:ASN169 3.3 57.5 1.0 CA A:GLY171 3.3 55.5 1.0 OH A:TYR103 3.5 50.8 1.0 S12 A:LZS1454 3.8 48.9 1.0 O A:HOH2011 4.0 53.0 1.0 O17 A:LZS1454 4.1 48.3 1.0 CG2 A:THR199 4.2 74.9 1.0 N A:GLY171 4.2 55.8 1.0 O18 A:LZS1454 4.3 48.6 1.0 O A:GLY171 4.3 55.5 1.0 C A:GLY171 4.4 55.6 1.0 CG A:ASN169 4.4 57.9 1.0 CZ A:TYR103 4.4 51.2 1.0 OD1 A:ASN169 4.7 57.8 1.0 CB A:LEU198 4.9 74.8 1.0 CD2 A:LEU198 4.9 74.7 1.0 N8 A:LZS1454 5.0 49.6 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Glmu From Haemophilus Influenzae in Complex with Quinazoline Inhibitor 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Glmu From Haemophilus Influenzae in Complex with Quinazoline Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1454 b:48.1 occ:1.00 F83 A:LZS1454 0.0 48.1 1.0 C83 A:LZS1454 1.3 48.3 1.0 F85 A:LZS1454 2.2 48.4 1.0 F81 A:LZS1454 2.2 48.1 1.0 C16 A:LZS1454 2.4 48.5 1.0 O17 A:LZS1454 2.7 48.3 1.0 S12 A:LZS1454 2.8 48.9 1.0 O18 A:LZS1454 3.0 48.6 1.0 O A:HOH2011 3.4 53.0 1.0 O A:HOH2010 3.6 57.9 1.0 ND2 A:ASN169 3.9 57.5 1.0 CG2 A:THR199 4.1 74.9 1.0 N8 A:LZS1454 4.4 49.6 1.0 OE1 A:GLU154 4.9 84.3 1.0 N7 A:LZS1454 5.0 49.9 1.0

M.Melnick, I.Mochalkin, S.Lightle, L.Narasimhan, L.Mcdowell, R.Sarver. Discovery and Initial Sar of Quinazoline Inhibitors of Glmu From Haemophilus Influenzae To Be Published.