Chlorine in PDB 2q7q: Crystal Structure of Alcaligenes Faecalis Aadh in Complex with P- Chlorobenzylamine.

All present enzymatic activity of Crystal Structure of Alcaligenes Faecalis Aadh in Complex with P- Chlorobenzylamine.:
1.4.99.4;

The structure of Crystal Structure of Alcaligenes Faecalis Aadh in Complex with P- Chlorobenzylamine., PDB code: 2q7q was solved by A.Roujeinikova, D.Leys, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	91.541, 96.762, 120.130, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 19.3

The binding sites of Chlorine atom in the Crystal Structure of Alcaligenes Faecalis Aadh in Complex with P- Chlorobenzylamine. (pdb code 2q7q). 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 Alcaligenes Faecalis Aadh in Complex with P- Chlorobenzylamine., PDB code: 2q7q:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Alcaligenes Faecalis Aadh in Complex with P- Chlorobenzylamine.


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 Alcaligenes Faecalis Aadh in Complex with P- Chlorobenzylamine. within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl2002 b:18.3 occ:0.60 CL D:C2B2002 0.0 18.3 0.6 CZ D:C2B2002 1.7 20.7 0.6 CE1 D:C2B2002 2.7 22.3 0.6 CE2 D:C2B2002 2.7 14.0 0.6 CG B:ASN124 3.3 19.4 1.0 ND2 B:ASN124 3.4 17.9 1.0 N B:GLY178 3.4 18.3 1.0 CA B:GLY178 3.6 19.0 1.0 OD1 B:ASN124 3.7 21.9 1.0 C B:GLN177 3.7 18.9 1.0 O B:HOH710 3.7 26.1 1.0 CB B:ASN124 3.8 14.7 1.0 CD1 D:C2B2002 4.0 17.1 0.6 CD2 B:LEU100 4.0 16.3 1.0 C B:GLY178 4.0 18.7 1.0 CB D:ASN159 4.0 18.6 1.0 O B:GLN177 4.1 18.1 1.0 CD2 D:C2B2002 4.1 22.6 0.6 O B:GLY178 4.2 17.4 1.0 CA B:GLN177 4.3 16.5 1.0 CB B:GLN177 4.4 19.3 1.0 CG D:C2B2002 4.5 19.8 0.6 N D:ASN159 4.6 17.1 1.0 N B:LEU179 4.7 15.5 1.0 CE2 B:PHE123 4.7 21.4 1.0 CZ B:PHE123 4.8 18.0 1.0 CG D:ASN159 4.8 19.7 1.0 CA D:ASN159 4.8 18.1 1.0 CG B:LEU100 4.9 15.9 1.0 CD1 B:LEU100 5.0 17.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Alcaligenes Faecalis Aadh in Complex with P- Chlorobenzylamine.


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 Alcaligenes Faecalis Aadh in Complex with P- Chlorobenzylamine. within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl2001 b:15.3 occ:0.60 CL H:C2B2001 0.0 15.3 0.6 CZ H:C2B2001 1.7 20.0 0.6 CE2 H:C2B2001 2.7 17.1 0.6 CE1 H:C2B2001 2.7 16.1 0.6 CG A:ASN124 3.3 19.6 1.0 OD1 A:ASN124 3.3 21.5 1.0 N A:GLY178 3.4 17.2 1.0 CA A:GLY178 3.6 17.3 1.0 ND2 A:ASN124 3.6 17.9 1.0 C A:GLN177 3.6 15.9 1.0 CB A:ASN124 3.7 16.5 1.0 O A:HOH775 3.9 27.1 1.0 CD2 A:LEU100 4.0 14.3 1.0 C A:GLY178 4.0 16.7 1.0 CD1 H:C2B2001 4.0 11.1 0.6 O A:GLN177 4.1 15.3 1.0 CB H:ASN159 4.1 15.5 1.0 CD2 H:C2B2001 4.1 20.8 0.6 O A:GLY178 4.2 15.7 1.0 CB A:GLN177 4.3 14.0 1.0 CA A:GLN177 4.3 16.0 1.0 CG H:C2B2001 4.6 16.8 0.6 N H:ASN159 4.7 16.2 1.0 N A:LEU179 4.7 16.4 1.0 CZ A:PHE123 4.7 16.9 1.0 CE2 A:PHE123 4.7 19.2 1.0 CG H:ASN159 4.8 16.0 1.0 CA H:ASN159 4.8 17.1 1.0 CG A:LEU100 5.0 16.2 1.0

P.Hothi, A.Roujeinikova, K.A.Khadra, M.Lee, P.Cullis, D.Leys, N.S.Scrutton. Isotope Effects Reveal That Para-Substituted Benzylamines Are Poor Reactivity Probes of the Quinoprotein Mechanism For Aromatic Amine Dehydrogenase. Biochemistry V. 46 9250 2007.
ISSN: ISSN 0006-2960
PubMed: 17636875
DOI: 10.1021/BI7007239