Chlorine in PDB 3zno: In Vitro and in Vivo Inhibition of Human D-Amino Acid Oxidase: Regulation of D-Serine Concentration in the Brain

All present enzymatic activity of In Vitro and in Vivo Inhibition of Human D-Amino Acid Oxidase: Regulation of D-Serine Concentration in the Brain:
1.4.3.3;

The structure of In Vitro and in Vivo Inhibition of Human D-Amino Acid Oxidase: Regulation of D-Serine Concentration in the Brain, PDB code: 3zno was solved by S.C.Hopkins, M.L.R.Heffernan, L.D.Saraswat, C.A.Bowen, L.Melnick, L.W.Hardy, M.A.Orsini, M.S.Allen, P.Koch, K.L.Spear, R.J.Foglesong, M.Soukri, M.Chytil, Q.K.Fang, S.W.Jones, M.A.Varney, A.Panatier, S.H.R.Oliet, L.Pollegioni, L.Piubelli, G.Molla, M.Nardini, T.H.Large, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.25 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.031, 61.056, 259.723, 90.00, 90.00, 90.00
R / Rfree (%)	21.72 / 28.91

The binding sites of Chlorine atom in the In Vitro and in Vivo Inhibition of Human D-Amino Acid Oxidase: Regulation of D-Serine Concentration in the Brain (pdb code 3zno). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the In Vitro and in Vivo Inhibition of Human D-Amino Acid Oxidase: Regulation of D-Serine Concentration in the Brain, PDB code: 3zno:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the In Vitro and in Vivo Inhibition of Human D-Amino Acid Oxidase: Regulation of D-Serine Concentration in the Brain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of In Vitro and in Vivo Inhibition of Human D-Amino Acid Oxidase: Regulation of D-Serine Concentration in the Brain within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl360 b:58.5 occ:1.00 CL1 A:SE5360 0.0 58.5 1.0 C11 A:SE5360 1.8 53.1 1.0 C13 A:SE5360 2.8 50.3 1.0 C10 A:SE5360 2.8 50.1 1.0 CD1 A:ILE223 3.2 59.4 1.0 CB A:LEU56 3.5 45.5 1.0 N A:LEU56 3.5 45.0 1.0 CG1 A:ILE223 3.6 48.7 1.0 O A:HOH587 3.7 51.3 1.0 CA A:LEU56 3.9 45.3 1.0 CE1 A:TYR224 3.9 39.5 1.0 C8 A:SE5360 4.1 49.0 1.0 C9 A:SE5360 4.1 48.1 1.0 CE1 A:HIS217 4.1 40.9 1.0 O A:PRO54 4.3 45.9 1.0 CG A:LEU56 4.3 51.6 1.0 C A:TYR55 4.4 47.3 1.0 CZ A:TYR224 4.4 44.0 1.0 OH A:TYR224 4.4 38.4 1.0 ND1 A:HIS217 4.5 42.3 1.0 CD1 A:TYR224 4.5 40.3 1.0 C7 A:SE5360 4.6 47.4 1.0 CA A:TYR55 4.7 45.3 1.0 CD2 A:LEU56 4.7 51.5 1.0 NE2 A:GLN53 4.9 30.2 1.0

Chlorine binding site 2 out of 2 in the In Vitro and in Vivo Inhibition of Human D-Amino Acid Oxidase: Regulation of D-Serine Concentration in the Brain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of In Vitro and in Vivo Inhibition of Human D-Amino Acid Oxidase: Regulation of D-Serine Concentration in the Brain within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl360 b:70.3 occ:1.00 CL1 B:SE5360 0.0 70.3 1.0 C11 B:SE5360 1.8 64.0 1.0 C10 B:SE5360 2.8 61.6 1.0 C13 B:SE5360 2.8 60.1 1.0 O B:HOH604 3.1 51.1 1.0 CD1 B:ILE223 3.3 78.9 1.0 CG1 B:ILE223 3.3 65.8 1.0 CE1 B:HIS217 3.7 46.8 1.0 ND1 B:HIS217 3.9 48.5 1.0 C9 B:SE5360 4.1 60.7 1.0 C8 B:SE5360 4.1 59.1 1.0 N B:LEU56 4.1 85.8 1.0 CE1 B:TYR224 4.2 52.5 1.0 CB B:LEU56 4.4 87.4 1.0 CD1 B:TYR224 4.6 53.7 1.0 C7 B:SE5360 4.6 59.9 1.0 CD2 B:LEU56 4.6 91.0 1.0 O B:PRO54 4.7 67.7 1.0 CA B:TYR55 4.7 77.6 1.0 CZ B:TYR224 4.7 58.8 1.0 C B:TYR55 4.7 85.2 1.0 CB B:ILE223 4.8 66.3 1.0 CA B:LEU56 4.8 87.2 1.0 NE2 B:HIS217 4.9 46.6 1.0 NE2 B:GLN53 4.9 43.2 1.0 CG B:LEU56 5.0 90.9 1.0 N B:TYR224 5.0 57.1 1.0 OH B:TYR224 5.0 58.1 1.0

S.C.Hopkins, M.L.R.Heffernan, L.D.Saraswat, C.A.Bowen, L.Melnick, L.W.Hardy, M.A.Orsini, M.S.Allen, P.Koch, K.L.Spear, R.J.Foglesong, M.Soukri, M.Chytil, Q.K.Fang, S.W.Jones, M.A.Varney, A.Panatier, S.H.R.Oliet, L.Pollegioni, L.Piubelli, G.Molla, M.Nardini, T.H.Large. Structural, Kinetic, and Pharmacodynamic Mechanisms of D- Amino Acid Oxidase Inhibition By Small Molecules. J.Med.Chem. V. 56 3710 2013.
ISSN: ISSN 0022-2623
PubMed: 23631755
DOI: 10.1021/JM4002583