Chlorine in PDB 3fvr: Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I

All present enzymatic activity of Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I:
3.1.1.6;

The structure of Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I, PDB code: 3fvr 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)	29.90 / 2.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	87.485, 167.686, 144.961, 90.00, 91.35, 90.00
R / Rfree (%)	18.4 / 22.8

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 24;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I (pdb code 3fvr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 24 binding sites of Chlorine where determined in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I, PDB code: 3fvr:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 24 in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I


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 Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl321 b:16.4 occ:1.00 O A:HOH925 3.0 26.3 1.0 O A:HOH330 3.1 5.6 1.0 O A:HOH329 3.2 9.6 1.0 CA A:GLY141 3.4 11.6 1.0 N A:LEU143 3.5 12.6 1.0 C A:GLY141 3.6 12.5 1.0 N A:ILE142 3.6 12.2 1.0 CB A:LEU143 3.7 10.4 1.0 CB A:PRO130 3.7 13.9 1.0 N A:GLY141 3.9 13.8 1.0 CG A:LEU143 4.0 11.1 1.0 CG A:PRO130 4.1 16.0 1.0 CA A:LEU143 4.2 12.9 1.0 O A:GLY141 4.2 13.1 1.0 N A:GLY131 4.3 16.0 1.0 CD A:PRO130 4.4 16.0 1.0 C A:ILE142 4.5 12.9 1.0 CD1 A:LEU143 4.5 9.1 1.0 CA A:ILE142 4.6 11.6 1.0 CA A:PRO130 4.8 15.6 1.0 OG1 A:THR147 4.8 10.4 1.0 C A:PRO130 4.8 15.5 1.0 CG2 A:ILE142 4.9 6.3 1.0 CA A:GLY131 4.9 16.2 1.0

Chlorine binding site 2 out of 24 in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I


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 Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl322 b:29.8 occ:1.00 O A:HOH1591 2.8 33.7 1.0 O A:HOH1593 3.2 27.7 1.0 N A:HIS298 3.2 12.6 1.0 N A:LYS270 3.6 15.0 1.0 CB A:HIS298 3.7 12.3 1.0 CA A:HIS298 4.0 12.7 1.0 CA A:GLY297 4.0 11.3 1.0 CA A:ASP269 4.0 13.9 1.0 O A:ILE268 4.1 14.4 1.0 C A:GLY297 4.1 11.7 1.0 CB A:LYS270 4.3 16.2 1.0 C A:ASP269 4.3 14.8 1.0 OD1 A:ASP269 4.4 13.6 1.0 CG A:LYS270 4.4 20.8 1.0 CA A:LYS270 4.5 16.4 1.0 O A:HIS298 4.6 12.1 1.0 C A:HIS298 4.6 12.5 1.0 N A:ILE271 4.7 12.8 1.0 CG A:ASP269 4.7 14.5 1.0 CD1 A:ILE271 4.8 4.7 1.0 CG1 A:ILE271 4.8 8.8 1.0 C A:ILE268 4.8 13.1 1.0 O A:HOH696 4.8 18.9 1.0 N A:ASP269 4.9 13.7 1.0 CB A:ASP269 5.0 14.8 1.0

Chlorine binding site 3 out of 24 in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I


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 Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl321 b:27.6 occ:1.00 O B:HOH742 2.9 13.8 1.0 O B:HOH440 3.2 27.6 1.0 O B:HOH1526 3.2 15.7 1.0 CA B:GLY141 3.5 14.6 1.0 N B:LEU143 3.6 16.4 1.0 CB B:PRO130 3.7 17.9 1.0 CB B:LEU143 3.7 15.3 1.0 C B:GLY141 3.7 15.0 1.0 N B:ILE142 3.8 14.9 1.0 CG B:LEU143 3.8 15.2 1.0 CD1 B:LEU143 4.0 11.9 1.0 N B:GLY141 4.0 14.5 1.0 CG B:PRO130 4.1 18.6 1.0 N B:GLY131 4.2 18.3 1.0 CA B:LEU143 4.2 16.6 1.0 O B:GLY141 4.4 14.9 1.0 CD B:PRO130 4.5 17.3 1.0 C B:ILE142 4.6 15.9 1.0 C B:PRO130 4.7 18.9 1.0 CA B:ILE142 4.7 14.7 1.0 CA B:PRO130 4.7 18.2 1.0 CA B:GLY131 4.8 18.0 1.0 O B:GLY132 4.9 15.8 1.0 CG2 B:ILE142 5.0 11.7 1.0

Chlorine binding site 4 out of 24 in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I


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 Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl322 b:26.8 occ:1.00 N B:HIS298 3.4 13.3 1.0 N B:LYS270 3.5 16.0 1.0 CB B:HIS298 3.8 13.4 1.0 CA B:ASP269 4.1 15.0 1.0 O B:ILE268 4.1 14.4 1.0 CA B:HIS298 4.2 13.3 1.0 CA B:GLY297 4.2 13.0 1.0 C B:ASP269 4.3 15.3 1.0 CB B:LYS270 4.3 19.3 1.0 C B:GLY297 4.3 13.3 1.0 CA B:LYS270 4.4 17.0 1.0 OD1 B:ASP269 4.4 14.9 1.0 O B:HOH869 4.5 24.1 1.0 N B:ILE271 4.5 15.0 1.0 CG1 B:ILE271 4.6 11.6 1.0 CD1 B:ILE271 4.6 11.6 1.0 CG B:LYS270 4.7 23.9 1.0 O B:HIS298 4.8 14.2 1.0 CG B:ASP269 4.8 14.1 1.0 C B:HIS298 4.8 12.9 1.0 C B:ILE268 4.9 14.1 1.0 C B:LYS270 4.9 16.7 1.0 N B:ASP269 4.9 14.8 1.0

Chlorine binding site 5 out of 24 in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I


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 Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl324 b:18.7 occ:1.00 O C:HOH1065 3.0 9.3 1.0 O C:HOH394 3.1 15.9 1.0 O C:HOH1746 3.2 28.4 1.0 CA C:GLY141 3.5 14.8 1.0 N C:LEU143 3.5 15.4 1.0 CG C:PRO130 3.5 19.1 1.0 CB C:LEU143 3.6 14.4 1.0 CG C:LEU143 3.6 15.3 1.0 N C:ILE142 3.6 14.2 1.0 C C:GLY141 3.6 15.4 1.0 N C:GLY141 4.0 15.3 1.0 CD1 C:LEU143 4.1 13.5 1.0 CB C:PRO130 4.1 17.6 1.0 CA C:LEU143 4.1 15.5 1.0 N C:GLY131 4.3 18.3 1.0 O C:GLY141 4.4 16.2 1.0 C C:ILE142 4.5 14.8 1.0 CA C:ILE142 4.6 14.2 1.0 CD C:PRO130 4.8 18.1 1.0 CG2 C:ILE142 4.8 11.3 1.0 O C:GLY132 4.9 16.6 1.0 CA C:GLY131 4.9 18.1 1.0 C C:PRO130 4.9 18.2 1.0 OH C:TYR228 4.9 12.8 1.0 CD2 C:LEU143 5.0 14.1 1.0 CA C:PRO130 5.0 17.9 1.0

Chlorine binding site 6 out of 24 in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I


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 Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl325 b:32.4 occ:1.00 N C:HIS298 3.2 12.3 1.0 CE C:LYS270 3.5 28.5 1.0 N C:LYS270 3.6 16.2 1.0 CB C:HIS298 3.7 11.9 1.0 O C:ILE268 4.0 16.1 1.0 CA C:GLY297 4.0 12.7 1.0 CA C:ASP269 4.0 15.9 1.0 CA C:HIS298 4.0 12.3 1.0 C C:GLY297 4.1 12.3 1.0 NZ C:LYS270 4.1 30.2 1.0 C C:ASP269 4.3 16.1 1.0 OD1 C:ASP269 4.4 19.2 1.0 CB C:LYS270 4.4 18.9 1.0 CA C:LYS270 4.5 17.5 1.0 O C:HIS298 4.7 13.7 1.0 N C:ILE271 4.7 15.4 1.0 CG1 C:ILE271 4.7 10.7 1.0 C C:HIS298 4.7 13.4 1.0 CG C:LYS270 4.7 23.2 1.0 CD C:LYS270 4.7 27.3 1.0 CG C:ASP269 4.8 17.9 1.0 C C:ILE268 4.8 14.8 1.0 CD1 C:ILE271 4.8 11.7 1.0 N C:ASP269 4.8 15.0 1.0 CB C:ASP269 5.0 17.3 1.0

Chlorine binding site 7 out of 24 in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I


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 Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl322 b:25.4 occ:1.00 O D:HOH973 3.1 1.9 1.0 O D:HOH343 3.2 15.1 1.0 CA D:GLY141 3.3 14.7 1.0 N D:LEU143 3.4 15.8 1.0 N D:ILE142 3.5 13.4 1.0 C D:GLY141 3.5 14.8 1.0 CB D:LEU143 3.6 14.2 1.0 CG D:LEU143 3.7 13.3 1.0 N D:GLY141 3.8 14.2 1.0 CB D:PRO130 3.9 18.1 1.0 CA D:LEU143 4.1 16.2 1.0 CD1 D:LEU143 4.2 10.8 1.0 O D:GLY141 4.2 13.9 1.0 CG D:PRO130 4.2 17.7 1.0 C D:ILE142 4.3 14.6 1.0 CA D:ILE142 4.4 13.7 1.0 N D:GLY131 4.4 19.0 1.0 CD D:PRO130 4.5 16.5 1.0 CG2 D:ILE142 4.7 11.4 1.0 OH D:TYR228 4.8 9.8 1.0 O D:GLY132 4.9 18.2 1.0 O D:THR139 4.9 13.5 1.0 OG1 D:THR147 4.9 13.4 1.0 CA D:PRO130 5.0 18.2 1.0

Chlorine binding site 8 out of 24 in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I


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 Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl323 b:34.0 occ:1.00 O D:HOH1697 3.1 24.6 1.0 N D:LYS270 3.5 17.0 1.0 N D:HIS298 3.5 14.4 1.0 CB D:HIS298 3.8 12.8 1.0 O D:ILE268 4.1 16.8 1.0 CA D:ASP269 4.1 17.9 1.0 CB D:LYS270 4.2 20.0 1.0 CA D:HIS298 4.3 13.3 1.0 CA D:GLY297 4.3 14.3 1.0 C D:ASP269 4.3 17.2 1.0 CA D:LYS270 4.4 18.2 1.0 C D:GLY297 4.4 14.9 1.0 N D:ILE271 4.6 16.4 1.0 CG1 D:ILE271 4.6 11.8 1.0 OD1 D:ASP269 4.6 23.5 1.0 CD1 D:ILE271 4.6 10.1 1.0 CD D:LYS270 4.7 21.6 1.0 OE2 D:GLU219 4.8 40.9 1.0 O D:HIS298 4.8 13.1 1.0 C D:ILE268 4.9 16.5 1.0 C D:HIS298 4.9 13.2 1.0 C D:LYS270 4.9 17.6 1.0 CG D:ASP269 4.9 22.1 1.0 N D:ASP269 5.0 17.0 1.0

Chlorine binding site 9 out of 24 in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I


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 Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl321 b:23.4 occ:1.00 O E:HOH338 2.8 7.4 1.0 O E:HOH1099 3.1 14.3 1.0 O E:HOH617 3.1 21.1 1.0 CA E:GLY141 3.4 13.4 1.0 N E:LEU143 3.5 14.9 1.0 C E:GLY141 3.6 13.0 1.0 N E:ILE142 3.6 14.1 1.0 CB E:LEU143 3.6 13.5 1.0 CG E:LEU143 3.7 14.0 1.0 CB E:PRO130 3.8 20.1 1.0 N E:GLY141 3.9 12.7 1.0 CG E:PRO130 4.1 21.8 1.0 CA E:LEU143 4.2 15.7 1.0 CD1 E:LEU143 4.3 12.2 1.0 O E:GLY141 4.3 14.8 1.0 N E:GLY131 4.3 20.4 1.0 CD E:PRO130 4.5 19.9 1.0 C E:ILE142 4.5 14.7 1.0 CA E:ILE142 4.6 13.8 1.0 CA E:PRO130 4.8 18.6 1.0 CG2 E:ILE142 4.8 11.6 1.0 C E:PRO130 4.9 19.7 1.0 OG1 E:THR147 4.9 13.8 1.0 CA E:GLY131 4.9 20.3 1.0 O E:GLY132 5.0 21.2 1.0 OH E:TYR228 5.0 21.7 1.0

Chlorine binding site 10 out of 24 in the Crystal Structure of Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I


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 Acetyl Xylan Esterase From Bacillus Pumilus, Monoclinic Crystal Form I within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl322 b:30.5 occ:1.00 N E:HIS298 3.0 10.2 1.0 N E:LYS270 3.3 17.1 1.0 CB E:HIS298 3.5 7.7 1.0 CA E:ASP269 3.7 17.4 1.0 CA E:GLY297 3.8 11.7 1.0 O E:ILE268 3.8 18.0 1.0 CA E:HIS298 3.9 10.1 1.0 C E:GLY297 3.9 11.1 1.0 C E:ASP269 4.0 17.8 1.0 OD1 E:ASP269 4.3 19.8 1.0 CB E:LYS270 4.3 21.2 1.0 CA E:LYS270 4.4 18.5 1.0 CG E:ASP269 4.5 20.3 1.0 N E:ILE271 4.5 15.6 1.0 C E:ILE268 4.5 16.7 1.0 N E:ASP269 4.5 16.7 1.0 CG1 E:ILE271 4.6 12.8 1.0 CD E:LYS270 4.6 27.9 1.0 CB E:ASP269 4.6 19.0 1.0 C E:HIS298 4.7 11.1 1.0 O E:HIS298 4.7 9.2 1.0 CE E:LYS270 4.8 30.1 1.0 O E:HOH1650 4.8 23.7 1.0 CD1 E:ILE271 4.8 11.4 1.0 CG E:LYS270 4.8 24.3 1.0 CG E:HIS298 4.9 10.7 1.0 C E:LYS270 4.9 18.1 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.