Chlorine in PDB 6try: Crystal Structure of Human Aldehyde Dehydrogenase 1A3 in Complex with MF13 Inhibitor Compound

All present enzymatic activity of Crystal Structure of Human Aldehyde Dehydrogenase 1A3 in Complex with MF13 Inhibitor Compound:
1.2.1.36;

The structure of Crystal Structure of Human Aldehyde Dehydrogenase 1A3 in Complex with MF13 Inhibitor Compound, PDB code: 6try was solved by L.M.G.Edoardo, G.Silvia, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.96 / 2.90
Space group	P 21 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.296, 89.176, 159.236, 90, 90, 90
R / Rfree (%)	19.1 / 27.3

The binding sites of Chlorine atom in the Crystal Structure of Human Aldehyde Dehydrogenase 1A3 in Complex with MF13 Inhibitor Compound (pdb code 6try). 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 Human Aldehyde Dehydrogenase 1A3 in Complex with MF13 Inhibitor Compound, PDB code: 6try:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Aldehyde Dehydrogenase 1A3 in Complex with MF13 Inhibitor Compound


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 Human Aldehyde Dehydrogenase 1A3 in Complex with MF13 Inhibitor Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl702 b:111.6 occ:1.00 CL1 A:NW8702 0.0 111.6 1.0 C19 A:NW8702 1.8 90.0 1.0 C18 A:NW8702 2.8 86.2 1.0 C20 A:NW8702 2.8 84.9 1.0 SG A:CYS313 3.2 83.0 1.0 SG A:CYS314 3.3 111.2 1.0 CE2 A:PHE182 3.8 74.2 1.0 CG2 A:THR315 3.9 63.2 1.0 C17 A:NW8702 4.1 86.4 1.0 CD2 A:PHE182 4.1 64.0 1.0 C21 A:NW8702 4.1 88.1 1.0 OG1 A:THR315 4.2 66.8 1.0 N A:CYS314 4.4 75.0 1.0 N A:THR315 4.4 71.6 1.0 CZ A:PHE182 4.5 77.1 1.0 CB A:THR315 4.6 66.5 1.0 CB A:CYS314 4.6 76.1 1.0 C16 A:NW8702 4.7 90.0 1.0 CB A:CYS313 4.8 78.7 1.0 CG A:PHE182 4.9 57.4 1.0 CA A:CYS314 4.9 72.0 1.0 CA A:CYS313 5.0 83.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Aldehyde Dehydrogenase 1A3 in Complex with MF13 Inhibitor Compound


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 Human Aldehyde Dehydrogenase 1A3 in Complex with MF13 Inhibitor Compound within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl802 b:94.4 occ:1.00 CL1 B:NW8802 0.0 94.4 1.0 C19 B:NW8802 1.8 74.4 1.0 C18 B:NW8802 2.8 72.4 1.0 C20 B:NW8802 2.8 74.5 1.0 SG B:CYS314 3.3 84.4 1.0 SG B:CYS313 3.4 78.1 1.0 CB B:CYS314 3.5 67.5 1.0 CG2 B:THR315 3.9 64.8 1.0 CE B:MET186 3.9 56.3 1.0 N B:CYS314 4.0 77.0 1.0 CE1 B:PHE182 4.1 65.3 1.0 CD1 B:PHE182 4.1 61.5 1.0 C17 B:NW8802 4.1 73.1 1.0 C21 B:NW8802 4.2 70.7 1.0 CA B:CYS314 4.3 72.4 1.0 N B:THR315 4.4 73.4 1.0 C16 B:NW8802 4.7 73.3 1.0 CZ B:PHE182 4.8 66.3 1.0 OG1 B:THR315 4.8 64.6 1.0 CG B:PHE182 4.8 59.5 1.0 CH2 B:TRP189 4.9 43.0 1.0 CB B:CYS313 4.9 79.0 1.0 C B:CYS314 4.9 70.7 1.0 CB B:THR315 4.9 66.1 1.0 C B:CYS313 4.9 78.5 1.0 CD1 B:LEU471 5.0 59.7 1.0

L.M.G.Edoardo, G.Silvia. Crystal Structure of Human Aldehyde Dehydrogenase 1A3 in Complex with MF13 Inhibitor Compound To Be Published.