Chlorine in PDB 3fyt: Crystal Structure of Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose

All present enzymatic activity of Crystal Structure of Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose:
3.1.1.6;

The structure of Crystal Structure of Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose, PDB code: 3fyt was solved by I.Krastanova, A.Cassetta, D.Lamba, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.83 / 2.58
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	87.186, 167.986, 144.471, 90.00, 91.17, 90.00
R / Rfree (%)	18.8 / 24.1

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 34;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose (pdb code 3fyt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 34 binding sites of Chlorine where determined in the Crystal Structure of Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose, PDB code: 3fyt:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 34 in the Crystal Structure of Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose


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 Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl321 b:40.5 occ:1.00 N A:LYS270 3.3 17.8 1.0 N A:HIS298 3.3 15.4 1.0 CB A:HIS298 3.7 7.7 1.0 O A:ILE268 3.9 26.1 1.0 CA A:ASP269 3.9 15.0 1.0 CB A:LYS270 4.0 22.4 1.0 C A:ASP269 4.1 16.3 1.0 CA A:HIS298 4.1 14.5 1.0 CA A:GLY297 4.2 14.8 1.0 CA A:LYS270 4.2 17.3 1.0 OD1 A:ASP269 4.2 35.4 1.0 C A:GLY297 4.3 9.7 1.0 CG A:LYS270 4.3 16.7 1.0 N A:ILE271 4.4 13.9 1.0 CD A:LYS270 4.6 37.6 1.0 CG1 A:ILE271 4.6 33.8 1.0 CG A:ASP269 4.6 22.7 1.0 OE2 A:GLU219 4.7 81.1 1.0 C A:ILE268 4.7 17.1 1.0 CD1 A:ILE271 4.8 25.2 1.0 C A:LYS270 4.8 13.2 1.0 O A:HIS298 4.8 13.0 1.0 N A:ASP269 4.8 22.6 1.0 C A:HIS298 4.8 16.8 1.0 CB A:ASP269 4.9 5.0 1.0

Chlorine binding site 2 out of 34 in the Crystal Structure of Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose


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 Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl322 b:29.7 occ:1.00 O A:HOH342 3.1 23.4 1.0 CA A:GLY141 3.2 8.8 1.0 N A:LEU143 3.3 18.8 1.0 C A:GLY141 3.4 5.3 1.0 CB A:LEU143 3.5 19.2 1.0 N A:ILE142 3.5 5.4 1.0 O A:HOH338 3.6 16.3 1.0 CB A:PRO130 3.6 8.0 1.0 CG A:LEU143 3.8 23.1 1.0 N A:GLY141 3.9 16.9 1.0 CA A:LEU143 3.9 29.9 1.0 CG A:PRO130 4.0 14.2 1.0 O A:GLY141 4.0 10.7 1.0 CD1 A:LEU143 4.3 10.5 1.0 C A:ILE142 4.3 13.3 1.0 CA A:ILE142 4.4 11.8 1.0 CD A:PRO130 4.5 7.1 1.0 N A:GLY131 4.5 17.0 1.0 OG1 A:THR147 4.7 23.1 1.0 C A:LEU143 4.7 29.1 1.0 CA A:PRO130 4.8 12.8 1.0 N A:SER144 4.9 27.7 1.0 CG2 A:ILE142 4.9 9.5 1.0 C A:PRO130 5.0 15.5 1.0

Chlorine binding site 3 out of 34 in the Crystal Structure of Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose


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 Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl323 b:45.5 occ:1.00 O C:HOH342 3.1 26.4 1.0 N A:TYR295 3.6 28.8 1.0 CD1 A:PHE296 3.6 16.3 1.0 N A:ARG294 3.7 14.5 1.0 CB A:TYR293 3.7 13.9 1.0 CA A:TYR293 3.8 19.7 1.0 CE1 A:PHE296 3.9 25.2 1.0 C A:TYR293 3.9 18.0 1.0 CD1 A:TYR293 4.0 23.4 1.0 CD2 A:TYR295 4.0 8.5 1.0 CB A:TYR295 4.2 10.7 1.0 CA A:TYR295 4.3 20.6 1.0 CG A:TYR293 4.4 14.9 1.0 CA A:ARG294 4.5 12.6 1.0 C A:ARG294 4.5 20.7 1.0 CG A:TYR295 4.6 15.4 1.0 O A:TYR293 4.7 21.6 1.0 N A:PHE296 4.7 21.9 1.0 C A:TYR295 4.7 16.2 1.0 CB A:ARG294 4.8 6.1 1.0 CG A:PHE296 4.8 31.4 1.0 O C:PHE229 5.0 24.1 1.0

Chlorine binding site 4 out of 34 in the Crystal Structure of Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl321 b:30.5 occ:1.00 N B:LYS270 3.2 14.2 1.0 N B:HIS298 3.3 20.8 1.0 CB B:HIS298 3.7 20.6 1.0 CA B:ASP269 3.9 28.2 1.0 O B:ILE268 3.9 21.4 1.0 CB B:LYS270 4.0 29.2 1.0 C B:ASP269 4.0 21.3 1.0 CA B:HIS298 4.1 18.3 1.0 CA B:LYS270 4.1 22.1 1.0 CA B:GLY297 4.1 15.1 1.0 C B:GLY297 4.2 20.9 1.0 CG B:LYS270 4.3 39.9 1.0 OD1 B:ASP269 4.3 40.8 1.0 N B:ILE271 4.3 22.2 1.0 CG1 B:ILE271 4.5 5.0 1.0 CG B:ASP269 4.6 30.5 1.0 CD B:LYS270 4.6 52.2 1.0 OE2 B:GLU219 4.7 65.0 1.0 CD1 B:ILE271 4.7 8.8 1.0 C B:ILE268 4.7 22.6 1.0 C B:LYS270 4.7 24.5 1.0 N B:ASP269 4.7 27.7 1.0 O B:HIS298 4.8 26.8 1.0 C B:HIS298 4.8 21.4 1.0 CB B:ASP269 4.8 30.4 1.0

Chlorine binding site 5 out of 34 in the Crystal Structure of Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl322 b:44.0 occ:1.00 O B:HOH327 3.3 9.8 1.0 N B:LEU143 3.5 11.6 1.0 CA B:GLY141 3.5 37.9 1.0 CB B:LEU143 3.6 18.6 1.0 N B:ILE142 3.7 31.5 1.0 CG B:LEU143 3.7 29.6 1.0 C B:GLY141 3.7 32.7 1.0 CB B:PRO130 3.9 13.4 1.0 N B:GLY141 3.9 36.4 1.0 CA B:LEU143 4.1 25.0 1.0 CD1 B:LEU143 4.2 11.0 1.0 N B:GLY131 4.3 18.5 1.0 CG B:PRO130 4.4 24.8 1.0 O B:GLY141 4.5 33.7 1.0 C B:ILE142 4.5 23.3 1.0 CA B:ILE142 4.6 27.8 1.0 O B:GLY132 4.6 16.0 1.0 OH B:TYR228 4.7 16.4 1.0 CG2 B:ILE142 4.7 17.3 1.0 CD B:PRO130 4.7 23.4 1.0 C B:PRO130 4.9 28.1 1.0 CA B:GLY131 4.9 24.3 1.0 CA B:PRO130 4.9 22.0 1.0 O B:THR139 5.0 20.8 1.0 O B:GLY131 5.0 41.9 1.0

Chlorine binding site 6 out of 34 in the Crystal Structure of Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl323 b:26.1 occ:1.00 N B:TYR295 3.3 18.1 1.0 CD1 B:PHE296 3.6 15.8 1.0 N B:ARG294 3.7 27.9 1.0 CD2 B:TYR295 3.7 12.8 1.0 CB B:TYR295 3.8 9.3 1.0 CE1 B:PHE296 3.8 5.0 1.0 C B:TYR293 3.9 28.9 1.0 CB B:TYR293 4.0 24.7 1.0 CA B:TYR293 4.0 26.4 1.0 CA B:TYR295 4.0 13.8 1.0 CG B:TYR295 4.2 8.0 1.0 C B:ARG294 4.3 26.5 1.0 CA B:ARG294 4.4 25.1 1.0 CD1 B:TYR293 4.4 9.0 1.0 C B:TYR295 4.5 18.6 1.0 N B:PHE296 4.5 22.8 1.0 CB B:ARG294 4.6 10.7 1.0 O B:TYR293 4.6 26.0 1.0 CG B:TYR293 4.7 19.9 1.0 CE2 B:TYR295 4.7 13.6 1.0 CG B:PHE296 4.8 17.9 1.0

Chlorine binding site 7 out of 34 in the Crystal Structure of Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl321 b:29.1 occ:1.00 N C:LYS270 3.2 18.7 1.0 N C:HIS298 3.4 27.5 1.0 O C:ILE268 3.6 27.2 1.0 CA C:ASP269 3.8 17.8 1.0 CB C:LYS270 3.9 19.9 1.0 C C:ASP269 4.0 17.6 1.0 CB C:HIS298 4.0 29.4 1.0 CA C:GLY297 4.1 14.7 1.0 CA C:LYS270 4.1 16.7 1.0 CG C:LYS270 4.1 26.6 1.0 C C:GLY297 4.3 20.4 1.0 CA C:HIS298 4.3 24.5 1.0 OD1 C:ASP269 4.3 22.9 1.0 CD C:LYS270 4.4 31.1 1.0 C C:ILE268 4.5 27.2 1.0 N C:ILE271 4.5 26.9 1.0 N C:ASP269 4.6 19.5 1.0 CG C:ASP269 4.6 25.0 1.0 OE2 C:GLU219 4.7 55.4 1.0 CB C:ASP269 4.8 31.0 1.0 CG1 C:ILE271 4.8 27.4 1.0 C C:LYS270 4.8 25.6 1.0 NZ C:LYS270 5.0 47.5 1.0 CD1 C:ILE271 5.0 21.9 1.0 O C:HIS298 5.0 29.2 1.0

Chlorine binding site 8 out of 34 in the Crystal Structure of Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl322 b:28.0 occ:1.00 O C:HOH344 3.0 18.5 1.0 CA C:GLY141 3.3 18.3 1.0 N C:LEU143 3.4 17.6 1.0 C C:GLY141 3.5 23.5 1.0 CB C:LEU143 3.5 19.1 1.0 CB C:PRO130 3.5 26.0 1.0 N C:ILE142 3.7 28.8 1.0 CG C:LEU143 3.9 32.3 1.0 CG C:PRO130 3.9 18.1 1.0 N C:GLY141 4.0 15.5 1.0 CA C:LEU143 4.0 26.8 1.0 O C:HOH326 4.0 18.0 1.0 O C:GLY141 4.1 29.3 1.0 CD1 C:LEU143 4.4 14.4 1.0 CD C:PRO130 4.4 25.1 1.0 C C:ILE142 4.4 24.2 1.0 N C:GLY131 4.4 30.2 1.0 CA C:ILE142 4.6 23.8 1.0 OG1 C:THR147 4.6 27.4 1.0 CA C:PRO130 4.7 24.1 1.0 C C:LEU143 4.7 31.0 1.0 C C:PRO130 4.9 33.4 1.0 N C:SER144 4.9 28.0 1.0 CG2 C:ILE142 4.9 12.9 1.0

Chlorine binding site 9 out of 34 in the Crystal Structure of Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl323 b:27.6 occ:1.00 N C:TYR295 3.5 26.7 1.0 O B:HOH333 3.7 26.0 1.0 CD2 C:TYR295 3.7 32.8 1.0 N C:ARG294 3.7 21.9 1.0 CD1 C:PHE296 3.8 16.4 1.0 CE1 C:PHE296 4.0 10.4 1.0 CB C:TYR295 4.0 23.5 1.0 CA C:TYR293 4.1 22.3 1.0 CB C:TYR293 4.1 18.6 1.0 C C:TYR293 4.1 26.4 1.0 CA C:TYR295 4.3 23.6 1.0 CD1 C:TYR293 4.3 23.5 1.0 CG C:TYR295 4.3 19.2 1.0 CA C:ARG294 4.5 21.3 1.0 C C:ARG294 4.5 23.6 1.0 CB C:ARG294 4.7 13.4 1.0 CG C:TYR293 4.7 22.4 1.0 CE2 C:TYR295 4.7 28.2 1.0 C C:TYR295 4.8 28.9 1.0 N C:PHE296 4.9 31.1 1.0 O C:TYR293 4.9 29.4 1.0 O B:PHE229 5.0 23.7 1.0

Chlorine binding site 10 out of 34 in the Crystal Structure of Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Bacillus Pumilus Acetyl Xylan Esterase S181A Mutant in Complex with Beta-D-Xylopyranose within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl321 b:35.1 occ:1.00 N D:LYS270 3.3 19.9 1.0 N D:HIS298 3.3 22.7 1.0 CB D:HIS298 3.6 23.6 1.0 CA D:ASP269 3.9 30.7 1.0 O D:ILE268 4.0 23.7 1.0 CB D:LYS270 4.0 23.9 1.0 CA D:HIS298 4.0 26.5 1.0 C D:ASP269 4.1 30.6 1.0 CA D:LYS270 4.2 23.8 1.0 CA D:GLY297 4.2 11.4 1.0 OD1 D:ASP269 4.2 35.6 1.0 C D:GLY297 4.2 21.0 1.0 N D:ILE271 4.3 14.2 1.0 CG D:LYS270 4.4 23.3 1.0 CG1 D:ILE271 4.4 27.1 1.0 CG D:ASP269 4.5 24.8 1.0 CD1 D:ILE271 4.6 29.6 1.0 CD D:LYS270 4.6 40.6 1.0 OE2 D:GLU219 4.7 69.9 1.0 C D:LYS270 4.7 12.2 1.0 C D:HIS298 4.8 19.0 1.0 O D:HIS298 4.8 23.7 1.0 C D:ILE268 4.8 25.2 1.0 CB D:ASP269 4.8 32.8 1.0 N D:ASP269 4.8 32.1 1.0 CG D:HIS298 5.0 21.9 1.0

I.Krastanova, A.Cassetta, M.Mastihubova, P.Biely, D.Lamba. Structural and Functional Studies of Bacillus Pumilus Acetyl Xylan Esterase To Be Published.