Fluorine in PDB 2xh1: Crystal Structure of Human Kat II-Inhibitor Complex

All present enzymatic activity of Crystal Structure of Human Kat II-Inhibitor Complex:
2.6.1.39; 2.6.1.7;

The structure of Crystal Structure of Human Kat II-Inhibitor Complex, PDB code: 2xh1 was solved by F.Rossi, V.Casazza, S.Garavaglia, K.V.Sathyasaikumar, R.Schwarcz, S.I.Kojima, K.Okuwaki, S.I.Ono, Y.Kajii, M.Rizzi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.04 / 2.10
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	98.323, 152.857, 60.800, 90.00, 90.00, 90.00
R / Rfree (%)	18.814 / 24.123

The structure of Crystal Structure of Human Kat II-Inhibitor Complex also contains other interesting chemical elements:

Iodine

(I)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human Kat II-Inhibitor Complex (pdb code 2xh1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Kat II-Inhibitor Complex, PDB code: 2xh1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Kat II-Inhibitor Complex


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 Human Kat II-Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F1426 b:41.5 occ:1.00 F1 A:BF51426 0.0 41.5 1.0 C1 A:BF51426 1.3 40.8 1.0 C4 A:BF51426 2.3 40.5 1.0 C2 A:BF51426 2.4 40.4 1.0 C16 A:BF51426 2.5 37.2 1.0 N1 A:BF51426 2.9 40.2 1.0 C B:GLY39 3.0 35.0 1.0 O B:GLY39 3.1 35.3 1.0 N B:LEU40 3.3 34.3 1.0 C8 A:BF51426 3.6 40.9 1.0 CA B:GLY39 3.6 35.8 1.0 CG B:LEU40 3.6 36.6 1.0 C3 A:BF51426 3.6 40.9 1.0 CA B:LEU40 3.7 33.6 1.0 N B:GLY39 3.8 36.6 1.0 CD2 B:TYR74 3.8 13.4 1.0 CD2 B:LEU40 3.9 35.8 1.0 C13 A:BF51426 3.9 37.5 1.0 C15 A:BF51426 3.9 37.5 1.0 CE2 B:TYR74 4.1 12.7 1.0 C9 A:BF51426 4.1 40.9 1.0 O A:HOH2237 4.2 35.8 1.0 CB B:LEU40 4.3 34.2 1.0 O A:HOH2115 4.3 27.8 1.0 N3 A:BF51426 4.6 36.8 1.0 CD1 B:LEU40 4.7 39.7 1.0 CG B:TYR74 4.7 14.2 1.0 C12 A:BF51426 4.8 41.6 1.0 O1 A:BF51426 4.8 40.2 1.0 C14 A:BF51426 4.9 38.8 1.0 O2 A:BF51426 4.9 41.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Kat II-Inhibitor Complex


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 Human Kat II-Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F1426 b:51.9 occ:1.00 F1 B:BF51426 0.0 51.9 1.0 C1 B:BF51426 1.3 51.8 1.0 C4 B:BF51426 2.3 51.7 1.0 C2 B:BF51426 2.4 51.4 1.0 C16 B:BF51426 2.6 47.1 1.0 N1 B:BF51426 2.9 50.5 1.0 C A:GLY39 3.1 42.6 1.0 O A:GLY39 3.3 43.2 1.0 N A:LEU40 3.3 41.2 1.0 CA A:GLY39 3.5 43.0 1.0 CD2 A:LEU40 3.5 42.1 1.0 CD2 A:TYR74 3.6 17.7 1.0 N A:GLY39 3.6 44.4 1.0 C8 B:BF51426 3.6 51.7 1.0 C3 B:BF51426 3.7 51.5 1.0 CA A:LEU40 3.8 40.0 1.0 C13 B:BF51426 3.8 46.8 1.0 CG A:LEU40 3.9 41.9 1.0 C15 B:BF51426 4.1 44.3 1.0 CE2 A:TYR74 4.1 19.7 1.0 C9 B:BF51426 4.1 51.4 1.0 CG A:TYR74 4.4 19.8 1.0 CB A:LEU40 4.4 40.5 1.0 CB A:TYR74 4.7 18.8 1.0 N3 B:BF51426 4.7 42.6 1.0 O1 B:BF51426 4.8 51.8 1.0 C12 B:BF51426 4.8 51.9 1.0 C A:GLY38 4.9 45.2 1.0 C14 B:BF51426 5.0 44.1 1.0 O2 B:BF51426 5.0 52.8 1.0

F.Rossi, V.Casazza, S.Garavaglia, K.V.Sathyasaikumar, R.Schwarcz, S.I.Kojima, K.Okuwaki, S.I.Ono, Y.Kajii, M.Rizzi. Crystal Structure-Based Selective Targeting of the Pyridoxal 5'-Phsosphate Dependent Enzyme Kynurenine Aminotransferase II For Cognitive Enhancement J.Med.Chem. V. 53 5684 2010.
ISSN: ISSN 0022-2623
PubMed: 20684605
DOI: 10.1021/JM100464K