Chlorine in PDB 3ue8: Kynurenine Aminotransferase II Inhibitors

All present enzymatic activity of Kynurenine Aminotransferase II Inhibitors:
2.6.1.39; 2.6.1.7;

The structure of Kynurenine Aminotransferase II Inhibitors, PDB code: 3ue8 was solved by A.B.Dounay, M.Anderson, B.M.Bechle, B.M.Campbell, M.M.Claffey, A.Evdokimov, E.Edelweiss, K.R.Fonseca, X.Gan, S.Ghosh, M.M.Hayward, W.Horner, J.Y.Kim, L.A.Mcallister, J.Pandit, V.Paradis, V.D.Parikh, M.R.Reese, S.B.Rong, M.A.Salafia, K.Schuyten, C.A.Strick, J.B.Tuttle, J.Valentine, H.Wang, L.E.Zawadzke, P.R.Verhoest, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.43 / 3.22
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	63.616, 116.597, 129.267, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 27.5

The binding sites of Chlorine atom in the Kynurenine Aminotransferase II Inhibitors (pdb code 3ue8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Kynurenine Aminotransferase II Inhibitors, PDB code: 3ue8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Kynurenine Aminotransferase II Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Kynurenine Aminotransferase II Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl441 b:35.5 occ:1.00 N A:ASN189 3.2 42.4 1.0 NE1 A:TRP178 3.6 40.8 1.0 CA A:LYS188 4.0 45.7 1.0 CA A:ASN189 4.0 41.2 1.0 C A:LYS188 4.0 46.2 1.0 CD1 A:TRP178 4.1 42.6 1.0 CB A:ASN189 4.2 43.8 1.0 O A:ASN189 4.3 44.1 1.0 C A:ASN189 4.3 44.0 1.0 CD A:LYS188 4.5 46.8 1.0 CE2 A:TRP178 4.7 41.3 1.0 CB A:LYS188 4.7 47.9 1.0 O A:GLN187 4.8 50.8 1.0

Chlorine binding site 2 out of 2 in the Kynurenine Aminotransferase II Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Kynurenine Aminotransferase II Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl441 b:60.8 occ:1.00 N B:ASN189 3.0 74.6 1.0 NE1 B:TRP178 3.6 76.9 1.0 CA B:ASN189 3.7 70.8 1.0 CB B:ASN189 3.7 69.1 1.0 CD1 B:TRP178 3.9 79.3 1.0 O B:ASN189 3.9 72.9 1.0 C B:ASN189 4.0 74.0 1.0 C B:LYS188 4.1 79.2 1.0 CA B:LYS188 4.2 79.0 1.0 CG B:ASN189 4.5 96.8 1.0 CB B:LYS188 4.6 81.2 1.0 CD B:LYS188 4.7 92.3 1.0 ND2 B:ASN134 4.8 71.5 1.0 CE2 B:TRP178 4.9 76.6 1.0 OD1 B:ASN189 5.0 92.8 1.0 N B:THR190 5.0 70.7 1.0

A.B.Dounay, M.Anderson, B.M.Bechle, B.M.Campbell, M.M.Claffey, A.Evdokimov, E.Evrard, K.R.Fonseca, X.Gan, S.Ghosh, M.M.Hayward, W.Horner, J.Y.Kim, L.A.Mcallister, J.Pandit, V.Paradis, V.D.Parikh, M.R.Reese, S.Rong, M.A.Salafia, K.Schuyten, C.A.Strick, J.B.Tuttle, J.Valentine, H.Wang, L.E.Zawadzke, P.R.Verhoest. Discovery of Brain-Penetrant, Irreversible Kynurenine Aminotransferase II Inhibitors For Schizophrenia. Acs Med Chem Lett V. 3 187 2012.
ISSN: ISSN 1948-5875
PubMed: 24900455
DOI: 10.1021/ML200204M