Chlorine in PDB 5olu: The Crystal Structure of A Highly Thermostable Carboxyl Esterase From Bacillus Coagulans in Complex with Glycerol

The structure of The Crystal Structure of A Highly Thermostable Carboxyl Esterase From Bacillus Coagulans in Complex with Glycerol, PDB code: 5olu was solved by L.J.Gourlay, C.Nakhnoukh, M.Bolognesi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.73 / 1.80
Space group	P 63 2 2
Cell size a, b, c (Å), α, β, γ (°)	137.644, 137.644, 83.636, 90.00, 90.00, 120.00
R / Rfree (%)	14.8 / 16.9

The binding sites of Chlorine atom in the The Crystal Structure of A Highly Thermostable Carboxyl Esterase From Bacillus Coagulans in Complex with Glycerol (pdb code 5olu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the The Crystal Structure of A Highly Thermostable Carboxyl Esterase From Bacillus Coagulans in Complex with Glycerol, PDB code: 5olu:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the The Crystal Structure of A Highly Thermostable Carboxyl Esterase From Bacillus Coagulans in Complex with Glycerol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of A Highly Thermostable Carboxyl Esterase From Bacillus Coagulans in Complex with Glycerol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:34.5 occ:1.00 H A:ASP105 2.3 24.0 1.0 HG A:LEU106 2.9 18.7 1.0 HD2 A:PRO104 2.9 24.4 1.0 HA A:TYR103 3.0 16.6 1.0 HB2 A:ASP105 3.0 65.3 1.0 N A:ASP105 3.2 20.0 1.0 N A:PRO104 3.4 15.6 1.0 C A:TYR103 3.4 13.8 1.0 H A:LEU106 3.5 22.2 1.0 CD A:PRO104 3.6 20.3 1.0 CA A:TYR103 3.6 13.9 1.0 HB3 A:TYR103 3.6 22.3 1.0 CB A:ASP105 3.7 54.4 1.0 CG A:LEU106 3.8 15.6 1.0 HD2 A:TYR103 3.8 26.7 1.0 CA A:ASP105 3.8 29.5 1.0 HG2 A:PRO104 3.8 26.9 1.0 N A:LEU106 3.9 18.5 1.0 O A:TYR103 4.0 19.9 1.0 HD21 A:LEU106 4.1 25.5 1.0 C A:ASP105 4.1 24.4 1.0 CB A:TYR103 4.1 18.6 1.0 HD23 A:LEU106 4.1 25.5 1.0 C A:PRO104 4.2 29.2 1.0 OD2 A:ASP105 4.2 84.7 1.0 CD2 A:LEU106 4.2 21.2 1.0 CG A:PRO104 4.3 22.4 1.0 CG A:ASP105 4.3 70.9 1.0 HD3 A:PRO104 4.3 24.4 1.0 CA A:PRO104 4.3 24.5 1.0 HD11 A:LEU106 4.5 21.4 1.0 HB3 A:ASP105 4.5 65.3 1.0 CD2 A:TYR103 4.6 22.2 1.0 CD1 A:LEU106 4.6 17.9 1.0 HD12 A:LEU106 4.7 21.4 1.0 CB A:LEU106 4.7 13.2 1.0 HA A:ASP105 4.7 35.4 1.0 HB2 A:LEU106 4.8 15.8 1.0 CA A:LEU106 4.8 13.2 1.0 CG A:TYR103 4.8 13.0 1.0 N A:TYR103 4.9 17.1 1.0 HB2 A:TYR103 4.9 22.3 1.0 HA A:LEU106 5.0 15.8 1.0 O A:GLN102 5.0 19.3 1.0

Chlorine binding site 2 out of 8 in the The Crystal Structure of A Highly Thermostable Carboxyl Esterase From Bacillus Coagulans in Complex with Glycerol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of A Highly Thermostable Carboxyl Esterase From Bacillus Coagulans in Complex with Glycerol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:30.5 occ:1.00 HH22 A:ARG26 2.8 40.4 1.0 O A:HOH670 2.9 30.1 1.0 NH2 A:ARG26 3.6 33.7 1.0 HH21 A:ARG26 3.9 40.4 1.0 HH12 A:ARG26 4.0 19.2 1.0 HD11 A:ILE25 4.5 23.9 1.0 CZ A:ARG26 4.6 28.5 1.0 NH1 A:ARG26 4.6 16.0 1.0 HD12 A:ILE25 4.7 23.9 1.0

Chlorine binding site 3 out of 8 in the The Crystal Structure of A Highly Thermostable Carboxyl Esterase From Bacillus Coagulans in Complex with Glycerol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Crystal Structure of A Highly Thermostable Carboxyl Esterase From Bacillus Coagulans in Complex with Glycerol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:41.5 occ:1.00 HH11 A:ARG216 2.7 32.6 1.0 HD3 A:ARG216 2.7 30.7 1.0 HA3 A:GLY162 2.8 33.3 1.0 O A:HOH631 2.8 28.1 1.0 HG23 A:ILE157 3.1 35.5 1.0 NH1 A:ARG216 3.4 27.1 1.0 CD A:ARG216 3.6 25.6 1.0 CA A:GLY162 3.6 27.8 1.0 H A:GLY162 3.7 33.9 1.0 HB3 A:ARG216 3.7 27.0 1.0 HH12 A:ARG216 3.8 32.6 1.0 HD2 A:ARG216 3.8 30.7 1.0 HG3 A:GLN163 3.9 43.1 1.0 CG2 A:ILE157 4.1 29.6 1.0 N A:GLY162 4.1 28.2 1.0 C A:GLY162 4.1 27.4 1.0 H A:GLN163 4.3 34.1 1.0 HG12 A:ILE157 4.3 32.0 1.0 CZ A:ARG216 4.3 26.8 1.0 HA2 A:GLY162 4.3 33.3 1.0 HG21 A:ILE157 4.3 35.5 1.0 N A:GLN163 4.4 28.4 1.0 NE A:ARG216 4.4 23.2 1.0 HE21 A:GLN163 4.4 47.5 1.0 CB A:ARG216 4.4 22.5 1.0 HG22 A:ILE157 4.5 35.5 1.0 HB2 A:ARG216 4.5 27.0 1.0 CG A:ARG216 4.5 23.6 1.0 HA A:ILE157 4.6 34.1 1.0 HG2 A:ARG216 4.7 28.4 1.0 O A:GLY162 4.8 26.7 1.0 CG A:GLN163 4.9 35.9 1.0 O A:HOH545 4.9 33.8 1.0

Chlorine binding site 4 out of 8 in the The Crystal Structure of A Highly Thermostable Carboxyl Esterase From Bacillus Coagulans in Complex with Glycerol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Crystal Structure of A Highly Thermostable Carboxyl Esterase From Bacillus Coagulans in Complex with Glycerol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:50.6 occ:1.00 H A:PHE143 2.0 30.0 1.0 HA A:ARG142 2.7 20.7 1.0 OE2 A:GLU226 2.8 31.6 1.0 N A:PHE143 2.8 25.0 1.0 HB3 A:MET225 3.1 24.2 1.0 HG21 A:VAL229 3.1 20.0 1.0 O A:MET225 3.2 25.2 1.0 HB3 A:PHE143 3.3 28.9 1.0 O A:HOH559 3.3 24.1 1.0 O A:GLY141 3.4 35.3 1.0 HB2 A:PHE143 3.4 28.9 1.0 HG22 A:VAL229 3.5 20.0 1.0 CA A:ARG142 3.6 17.2 1.0 HG23 A:VAL229 3.6 20.0 1.0 CG2 A:VAL229 3.6 16.7 1.0 HA A:GLU226 3.6 24.7 1.0 HB3 A:ALA146 3.6 31.6 1.0 CB A:PHE143 3.7 24.1 1.0 C A:ARG142 3.7 22.3 1.0 C A:MET225 3.8 21.8 1.0 CA A:PHE143 3.8 23.9 1.0 CD A:GLU226 3.9 35.0 1.0 CB A:MET225 4.0 20.2 1.0 HG2 A:GLU226 4.1 51.4 1.0 O A:PHE143 4.2 27.9 1.0 HB2 A:MET225 4.3 24.2 1.0 O A:HOH502 4.3 31.8 1.0 C A:GLY141 4.3 14.8 1.0 CB A:ALA146 4.3 26.4 1.0 N A:GLU226 4.4 21.0 1.0 HB1 A:ALA146 4.4 31.6 1.0 HB2 A:ALA146 4.4 31.6 1.0 CA A:GLU226 4.4 20.6 1.0 N A:ARG142 4.4 16.1 1.0 CA A:MET225 4.4 19.4 1.0 HB3 A:ARG142 4.4 31.2 1.0 C A:PHE143 4.5 26.3 1.0 CG A:GLU226 4.5 42.8 1.0 HA A:PHE143 4.5 28.7 1.0 HA A:MET225 4.6 23.2 1.0 CB A:ARG142 4.6 26.0 1.0 HG2 A:ARG142 4.7 41.5 1.0 O A:HOH593 4.8 20.8 1.0 O A:ARG142 4.9 24.0 1.0 OE1 A:GLU226 4.9 32.8 1.0 HB2 A:SER140 4.9 22.6 1.0

Chlorine binding site 5 out of 8 in the The Crystal Structure of A Highly Thermostable Carboxyl Esterase From Bacillus Coagulans in Complex with Glycerol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of The Crystal Structure of A Highly Thermostable Carboxyl Esterase From Bacillus Coagulans in Complex with Glycerol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl408 b:45.2 occ:1.00 HH21 A:ARG293 3.4 18.1 1.0 NE2 A:HIS47 3.9 17.5 1.0 NH2 A:ARG293 4.0 15.1 1.0 HH22 A:ARG293 4.0 18.1 1.0 O A:HOH585 4.2 18.7 1.0 HD2 A:HIS47 4.2 18.0 1.0 CD2 A:HIS47 4.4 15.0 1.0 O A:HOH666 4.5 19.0 1.0 O A:HOH638 4.8 25.2 1.0 O A:HOH611 4.9 27.1 1.0 CE1 A:HIS47 5.0 18.1 1.0

Chlorine binding site 6 out of 8 in the The Crystal Structure of A Highly Thermostable Carboxyl Esterase From Bacillus Coagulans in Complex with Glycerol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of The Crystal Structure of A Highly Thermostable Carboxyl Esterase From Bacillus Coagulans in Complex with Glycerol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:49.7 occ:1.00 HH12 A:ARG142 2.7 84.4 1.0 HE1 A:TRP266 2.7 20.4 1.0 HH22 A:ARG142 3.1 56.7 1.0 NE1 A:TRP266 3.5 17.0 1.0 NH1 A:ARG142 3.5 70.3 1.0 O A:HOH646 3.8 21.9 1.0 NH2 A:ARG142 3.9 47.2 1.0 HH11 A:ARG142 4.1 84.4 1.0 CZ A:ARG142 4.2 55.3 1.0 HZ2 A:TRP266 4.3 20.5 1.0 HD1 A:TRP266 4.3 16.7 1.0 CD1 A:TRP266 4.4 13.9 1.0 CE2 A:TRP266 4.5 15.5 1.0 HH21 A:ARG142 4.6 56.7 1.0 CZ2 A:TRP266 4.8 17.1 1.0

Chlorine binding site 7 out of 8 in the The Crystal Structure of A Highly Thermostable Carboxyl Esterase From Bacillus Coagulans in Complex with Glycerol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of The Crystal Structure of A Highly Thermostable Carboxyl Esterase From Bacillus Coagulans in Complex with Glycerol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl410 b:47.5 occ:1.00 HZ3 A:LYS185 2.2 0.5 1.0 HD2 A:LYS185 2.6 0.7 1.0 OD1 A:ASP189 2.7 18.1 1.0 O A:HOH610 2.8 16.8 1.0 HZ2 A:LYS185 2.8 0.5 1.0 O A:HOH599 2.8 15.2 1.0 NZ A:LYS185 2.9 91.3 1.0 HG3 A:LYS185 2.9 0.8 1.0 HA A:PRO195 2.9 16.1 1.0 HB A:VAL198 3.0 15.4 1.0 HG11 A:VAL198 3.0 16.7 1.0 HG2 A:LYS185 3.0 0.8 1.0 CD A:LYS185 3.1 98.9 1.0 HG21 A:VAL198 3.2 14.5 1.0 CG A:LYS185 3.2 95.6 1.0 HB3 A:PRO195 3.2 20.6 1.0 CG A:ASP189 3.3 23.8 1.0 CE A:LYS185 3.5 97.6 1.0 OD2 A:ASP189 3.6 26.7 1.0 CB A:VAL198 3.6 12.8 1.0 HZ1 A:LYS185 3.6 0.5 1.0 CG1 A:VAL198 3.7 13.9 1.0 CA A:PRO195 3.7 13.4 1.0 CG2 A:VAL198 3.8 12.1 1.0 HG23 A:THR186 3.8 38.4 1.0 HA A:ASP189 3.8 14.9 1.0 CB A:PRO195 3.9 17.2 1.0 HE2 A:LYS185 3.9 0.1 1.0 HG12 A:VAL198 3.9 16.7 1.0 HD3 A:LYS185 4.0 0.7 1.0 HG1 A:THR186 4.1 32.8 1.0 HG23 A:VAL198 4.1 14.5 1.0 HG3 A:PRO195 4.3 32.4 1.0 HE3 A:LYS185 4.3 0.1 1.0 CB A:ASP189 4.3 12.5 1.0 O A:HOH588 4.3 27.1 1.0 O A:PRO195 4.4 13.3 1.0 HB3 A:ASP189 4.4 15.0 1.0 HG13 A:VAL198 4.5 16.7 1.0 CA A:ASP189 4.6 12.4 1.0 C A:PRO195 4.6 13.8 1.0 HG21 A:THR186 4.6 38.4 1.0 HG22 A:VAL198 4.6 14.5 1.0 CG2 A:THR186 4.6 32.0 1.0 HB2 A:PRO195 4.6 20.6 1.0 H A:THR186 4.6 32.9 1.0 CG A:PRO195 4.7 27.0 1.0 CB A:LYS185 4.7 79.7 1.0 N A:PRO195 4.7 11.9 1.0 H A:LYS185 4.7 35.3 1.0 OG1 A:THR186 4.8 27.3 1.0 O A:HOH677 4.9 31.2 1.0

Chlorine binding site 8 out of 8 in the The Crystal Structure of A Highly Thermostable Carboxyl Esterase From Bacillus Coagulans in Complex with Glycerol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of The Crystal Structure of A Highly Thermostable Carboxyl Esterase From Bacillus Coagulans in Complex with Glycerol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl411 b:53.3 occ:1.00 H A:GLN9 2.3 23.4 1.0 O A:HOH689 2.9 44.7 1.0 HA A:PHE8 2.9 21.7 1.0 N A:GLN9 3.1 19.5 1.0 HB2 A:PHE8 3.4 23.2 1.0 CA A:PHE8 3.6 18.1 1.0 HB2 A:GLN9 3.7 30.2 1.0 HB3 A:GLN9 3.7 30.2 1.0 O A:HOH523 3.8 31.8 1.0 C A:PHE8 3.9 18.6 1.0 CB A:PHE8 3.9 19.3 1.0 CB A:GLN9 4.0 25.2 1.0 CA A:GLN9 4.1 20.5 1.0 HB3 A:PHE8 4.2 23.2 1.0 HA A:GLN9 4.8 24.6 1.0 O A:SER7 4.8 19.1 1.0 N A:PHE8 4.9 17.5 1.0 O A:GLN9 5.0 17.9 1.0

V.De Vitis, C.Nakhnoukh, A.Pinto, M.L.Contente, A.Barbiroli, M.Milani, M.Bolognesi, F.Molinari, L.J.Gourlay, D.Romano. A Stereospecific Carboxyl Esterase From Bacillus Coagulans Hosting Nonlipase Activity Within A Lipase-Like Fold. Febs J. V. 285 903 2018.
ISSN: ISSN 1742-4658
PubMed: 29278448
DOI: 10.1111/FEBS.14368