Chlorine in PDB 2x8s: Crystal Structure of the ABN2 D171A Mutant in Complex with Arabinotriose

All present enzymatic activity of Crystal Structure of the ABN2 D171A Mutant in Complex with Arabinotriose:
3.2.1.99;

The structure of Crystal Structure of the ABN2 D171A Mutant in Complex with Arabinotriose, PDB code: 2x8s was solved by D.Desanctis, J.M.Inacio, P.F.Lindley, I.De Sa-Nogueira, I.Bento, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.595 / 1.50
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	51.950, 57.985, 85.595, 96.14, 91.77, 117.34
R / Rfree (%)	14.73 / 16.66

The structure of Crystal Structure of the ABN2 D171A Mutant in Complex with Arabinotriose also contains other interesting chemical elements:

Sodium	(Na)	2 atoms
Calcium	(Ca)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of the ABN2 D171A Mutant in Complex with Arabinotriose (pdb code 2x8s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of the ABN2 D171A Mutant in Complex with Arabinotriose, PDB code: 2x8s:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the ABN2 D171A Mutant in Complex with Arabinotriose


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 the ABN2 D171A Mutant in Complex with Arabinotriose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1474 b:16.0 occ:1.00 O A:HOH2309 3.0 20.3 1.0 O3 A:GOL1476 3.1 16.3 1.0 O A:HOH2246 3.2 9.8 1.0 NE A:ARG348 3.3 9.7 1.0 NH2 A:ARG348 3.5 13.0 1.0 CE2 A:TYR313 3.8 9.2 1.0 OH A:TYR313 3.8 7.9 1.0 CD A:ARG366 3.8 12.8 1.0 C3 A:GOL1476 3.8 33.6 1.0 CZ A:ARG348 3.8 10.9 1.0 CG2 A:THR311 3.9 13.5 1.0 OG A:SER446 4.2 14.8 1.0 NH1 A:ARG366 4.2 13.0 1.0 CZ A:TYR313 4.3 6.3 1.0 O A:HOH2308 4.4 9.4 1.0 CD A:ARG348 4.4 7.1 1.0 CB A:THR311 4.4 9.7 1.0 NE A:ARG366 4.5 10.3 1.0 CZ A:ARG366 4.7 9.7 1.0 CG A:ARG366 4.8 9.6 1.0 C2 A:GOL1476 4.8 34.0 1.0 CD2 A:TYR313 4.8 8.4 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the ABN2 D171A Mutant in Complex with Arabinotriose


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 the ABN2 D171A Mutant in Complex with Arabinotriose within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1475 b:14.6 occ:1.00 O B:HOH2347 2.9 13.8 1.0 O3 B:GOL1482 3.0 14.0 1.0 O B:HOH2274 3.2 8.1 1.0 NE B:ARG348 3.3 8.0 1.0 NH2 B:ARG348 3.5 11.2 1.0 CE2 B:TYR313 3.7 6.8 1.0 C3 B:GOL1482 3.8 28.4 1.0 OH B:TYR313 3.8 7.4 1.0 CD B:ARG366 3.8 8.0 1.0 CZ B:ARG348 3.8 8.5 1.0 CG2 B:THR311 4.0 9.3 1.0 CZ B:TYR313 4.2 5.6 1.0 OG B:SER446 4.2 11.4 1.0 NH1 B:ARG366 4.3 9.8 1.0 CD B:ARG348 4.4 6.7 1.0 CB B:THR311 4.4 8.0 1.0 O B:HOH2348 4.4 8.4 1.0 NE B:ARG366 4.6 6.4 1.0 O B:HOH2016 4.7 33.1 1.0 CD2 B:TYR313 4.8 8.1 1.0 CG B:ARG366 4.8 6.4 1.0 CZ B:ARG366 4.8 7.0 1.0 C2 B:GOL1482 4.8 34.2 1.0 CB B:ARG366 5.0 6.6 1.0 O B:HOH2273 5.0 7.4 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the ABN2 D171A Mutant in Complex with Arabinotriose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the ABN2 D171A Mutant in Complex with Arabinotriose within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1478 b:36.3 occ:1.00 O B:HOH2321 3.1 34.5 1.0 CD B:ARG420 3.2 35.2 1.0 NE B:ARG420 3.8 38.2 1.0 CG B:ARG420 4.3 29.7 1.0 CB B:ARG420 4.5 18.4 1.0 O B:HOH2323 4.6 25.8 1.0 CZ B:ARG420 4.7 38.8 1.0

D.De Sanctis, J.M.Inacio, P.F.Lindley, I.De Sa-Nogueira, I.Bento. New Evidence For the Role of Calcium in the Glycosidase Reaction of GH43 Arabinanases. Febs J. V. 277 4562 2010.
ISSN: ISSN 1742-464X
PubMed: 20883454
DOI: 10.1111/J.1742-4658.2010.07870.X