Chlorine in PDB 3s2z: Crystal Structure of the Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid

The structure of Crystal Structure of the Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid, PDB code: 3s2z was solved by P.J.Stogios, K.K.Lai, C.Vu, X.Xu, H.Cui, S.Molloy, C.F.Gonzalez, A.Yakunin, A.Savchenko, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.76
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.318, 84.168, 87.604, 90.00, 97.56, 90.00
R / Rfree (%)	14.3 / 20.9

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of the Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid (pdb code 3s2z). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 16 binding sites of Chlorine where determined in the Crystal Structure of the Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid, PDB code: 3s2z:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 16 in the Crystal Structure of the Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid


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 Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl250 b:56.5 occ:1.00 O A:PHE185 2.7 32.3 1.0 O A:ALA183 2.8 31.0 1.0 N A:GLN213 3.0 36.6 1.0 CG A:GLN213 3.4 36.8 1.0 C A:PHE185 3.5 31.4 1.0 CA A:TYR212 3.6 34.7 1.0 O A:HOH292 3.7 33.8 1.0 C A:ALA183 3.7 29.4 1.0 CD1 A:TYR212 3.7 30.4 1.0 CB A:GLN213 3.8 36.9 1.0 CG2 A:THR186 3.8 33.0 1.0 C A:TYR212 3.8 35.8 1.0 CA A:THR186 3.8 33.5 1.0 CA A:GLN213 3.9 37.3 1.0 O A:ILE211 4.0 37.0 1.0 N A:THR186 4.0 33.0 1.0 CA A:ALA183 4.1 28.9 1.0 CB A:THR186 4.3 34.0 1.0 OE1 A:GLN213 4.3 38.3 1.0 N A:PHE185 4.3 29.0 1.0 CD A:GLN213 4.4 39.8 1.0 CB A:TYR212 4.4 34.5 1.0 CG A:TYR212 4.6 32.2 1.0 CE1 A:TYR212 4.6 28.7 1.0 N A:TYR212 4.6 34.6 1.0 CA A:PHE185 4.6 31.2 1.0 C A:GLN184 4.7 30.1 1.0 C A:ILE211 4.7 36.1 1.0 CB A:ALA183 4.7 30.2 1.0 N A:GLN184 4.7 28.3 1.0 C A:THR186 4.9 35.5 1.0 O A:SER182 4.9 30.0 1.0 O A:TYR212 5.0 35.1 1.0 N A:ASN214 5.0 39.2 1.0

Chlorine binding site 2 out of 16 in the Crystal Structure of the Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid


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 Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl251 b:56.7 occ:1.00 O B:HOH1133 2.7 38.7 1.0 OD1 A:ASN89 2.8 36.6 1.0 ND2 A:ASN85 3.0 25.6 1.0 CL A:CL254 3.1 60.8 1.0 ND2 A:ASN89 3.3 36.0 1.0 CG A:ASN89 3.4 35.0 1.0 OD1 A:ASN85 3.5 28.2 1.0 OH A:TYR119 3.5 28.9 1.0 O B:HOH332 3.6 45.9 1.0 O A:HOH283 3.6 33.9 1.0 CG A:ASN85 3.6 28.1 1.0 CB B:PHE168 3.7 27.6 1.0 O B:HOH284 3.8 34.8 1.0 NZ A:LYS92 4.2 38.6 1.0 O B:HOH854 4.3 53.6 1.0 N B:PHE168 4.4 28.9 1.0 CG B:PHE168 4.4 27.6 1.0 CA B:PHE168 4.6 27.9 1.0 O B:HOH1145 4.7 34.6 1.0 O A:ASN85 4.7 27.6 1.0 CZ A:TYR119 4.9 27.9 1.0 CB A:ASN89 4.9 33.6 1.0 O B:ASP156 5.0 33.8 1.0 CD2 B:PHE168 5.0 28.9 1.0

Chlorine binding site 3 out of 16 in the Crystal Structure of the Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid


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 Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl252 b:66.5 occ:1.00 O A:HOH1143 2.3 40.0 1.0 O A:ASP209 2.4 36.5 1.0 O A:TYR212 2.5 35.1 1.0 O A:HOH430 2.7 52.9 1.0 OG A:SER215 2.7 38.3 1.0 C A:ASP209 3.5 37.0 1.0 C A:TYR212 3.5 35.8 1.0 OD1 A:ASP209 3.6 36.7 1.0 CB A:SER215 3.8 38.6 1.0 N A:SER215 4.0 38.4 1.0 CB A:TYR212 4.0 34.5 1.0 CA A:TYR212 4.1 34.7 1.0 CA A:ASP209 4.2 36.4 1.0 N A:TYR212 4.3 34.6 1.0 CG A:ASP209 4.3 38.7 1.0 CA A:SER215 4.3 38.0 1.0 O A:GLN210 4.4 40.9 1.0 O A:SER215 4.5 38.6 1.0 N A:GLN210 4.5 39.0 1.0 C A:GLN213 4.6 38.0 1.0 N A:GLN213 4.6 36.6 1.0 C A:GLN210 4.6 39.4 1.0 N A:ASN214 4.7 39.2 1.0 C A:SER215 4.7 38.6 1.0 CA A:GLN210 4.8 40.7 1.0 O A:GLN213 4.8 38.1 1.0 O A:TYR208 4.8 31.5 1.0 CA A:GLN213 4.9 37.3 1.0 CB A:ASP209 4.9 37.0 1.0 OD2 A:ASP209 4.9 39.3 1.0 C A:ASN214 4.9 39.0 1.0

Chlorine binding site 4 out of 16 in the Crystal Structure of the Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid


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 the Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl253 b:59.0 occ:1.00 N A:SER41 3.3 35.0 1.0 O A:HOH464 3.3 33.7 0.5 CB A:SER41 3.8 35.3 1.0 CA A:THR40 4.0 34.8 1.0 C A:THR40 4.1 34.0 1.0 CA A:SER41 4.1 34.1 1.0 O A:HOH1150 4.1 37.6 1.0 CB A:THR40 4.3 35.7 1.0 CG2 A:THR40 4.8 37.0 1.0

Chlorine binding site 5 out of 16 in the Crystal Structure of the Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid


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 the Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl254 b:60.8 occ:1.00 O B:HOH1233 2.6 33.8 1.0 OH A:TYR119 3.0 28.9 1.0 NZ A:LYS92 3.1 38.6 1.0 CL A:CL251 3.1 56.7 1.0 O B:HOH332 3.3 45.9 1.0 O B:HOH1133 3.4 38.7 1.0 O B:ASP156 3.5 33.8 1.0 N B:PHE168 3.5 28.9 1.0 O B:HOH1159 3.6 37.5 1.0 CA B:GLY167 3.8 30.8 1.0 C B:GLY167 3.8 29.2 1.0 CA B:ASP156 3.9 36.2 1.0 CZ A:TYR119 3.9 27.9 1.0 CE1 A:TYR119 4.0 29.9 1.0 C B:ASP156 4.1 36.4 1.0 N B:GLY167 4.1 30.0 1.0 O A:HOH283 4.2 33.9 1.0 CA B:PHE168 4.3 27.9 1.0 CB B:PHE168 4.3 27.6 1.0 O B:PRO155 4.4 33.2 1.0 CE A:LYS92 4.4 35.4 1.0 OD1 A:ASN89 4.5 36.6 1.0 NE B:ARG171 4.6 29.0 1.0 O B:GLY167 4.7 28.5 1.0 CB B:ASP156 4.7 37.3 1.0 CD B:ARG171 4.8 25.1 1.0 N B:ASP156 4.8 35.4 1.0 OD1 B:ASP156 4.9 48.5 1.0 OD1 A:ASN85 4.9 28.2 1.0 C B:PRO155 5.0 34.8 1.0

Chlorine binding site 6 out of 16 in the Crystal Structure of the Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid


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 the Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl255 b:65.4 occ:1.00 O A:HOH1179 2.8 44.3 1.0 OD1 A:ASP138 3.0 31.2 1.0 O A:HOH1183 3.0 41.3 1.0 O A:THR134 3.4 30.6 1.0 N A:ASP138 3.5 31.0 1.0 CB A:THR134 3.7 32.1 1.0 C A:GLY137 3.8 31.8 1.0 CA A:GLY137 3.8 31.1 1.0 CG A:ASP138 3.9 31.8 1.0 CG2 A:THR134 4.0 30.1 1.0 CA A:THR134 4.0 30.7 1.0 C A:THR134 4.1 29.9 1.0 O A:HOH1158 4.2 44.2 1.0 CA A:ASP138 4.3 31.1 1.0 N A:GLY137 4.5 30.3 1.0 O A:GLY137 4.5 29.8 1.0 O A:HOH387 4.5 43.6 1.0 O A:HOH1151 4.6 32.7 1.0 O A:HOH279 4.6 38.3 1.0 CB A:ASP138 4.7 30.0 1.0 OD2 A:ASP138 4.7 33.0 1.0 O A:HOH1238 4.8 32.3 1.0 OG1 A:THR134 4.9 35.1 1.0

Chlorine binding site 7 out of 16 in the Crystal Structure of the Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid


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 the Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl256 b:50.5 occ:1.00 N A:THR198 3.2 36.4 1.0 N A:HIS225 3.3 35.7 1.0 OG1 A:THR198 3.5 40.2 1.0 CB A:HIS225 3.6 35.2 1.0 O A:ASP196 3.6 41.1 1.0 CA A:ASP197 3.9 36.4 1.0 CB A:ASP224 4.0 39.6 1.0 OD1 A:ASP197 4.0 35.4 1.0 C A:ASP197 4.0 36.6 1.0 CA A:HIS225 4.0 34.7 1.0 CA A:ASP224 4.0 39.0 1.0 C A:ASP224 4.1 37.1 1.0 CA A:THR198 4.2 37.0 0.6 CB A:THR198 4.3 38.0 1.0 N A:VAL199 4.3 35.8 1.0 CG2 A:VAL199 4.4 36.7 1.0 CG2 A:THR198 4.5 40.5 1.0 C A:ASP196 4.6 39.1 1.0 CG A:ASP197 4.6 34.6 1.0 C A:THR198 4.7 36.4 1.0 N A:ASP197 4.7 38.4 1.0 CB A:ASP197 4.8 36.4 1.0 CG A:HIS225 4.9 32.8 1.0 CB A:VAL199 5.0 33.6 1.0

Chlorine binding site 8 out of 16 in the Crystal Structure of the Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid


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 the Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl257 b:46.8 occ:1.00 O A:PHE60 2.8 29.1 1.0 O A:HOH262 2.9 29.4 1.0 CZ A:PHE62 3.4 26.0 1.0 CE1 A:PHE62 3.5 27.4 1.0 CD1 A:PHE31 3.5 28.7 1.0 CE2 A:PHE62 3.6 28.1 1.0 CD1 A:PHE62 3.6 27.1 1.0 C A:PHE60 3.6 28.4 1.0 CB A:PHE60 3.7 27.9 1.0 CD2 A:PHE62 3.7 27.2 1.0 CG A:PHE62 3.8 26.2 1.0 O A:HOH1229 3.8 29.0 1.0 CD1 A:ILE87 3.9 23.5 1.0 CA A:PHE60 4.0 28.8 1.0 N A:PHE62 4.1 26.4 1.0 N A:PHE60 4.1 28.8 1.0 CE1 A:PHE31 4.2 28.8 1.0 C A:ASP61 4.4 27.5 1.0 CA A:PHE31 4.4 28.4 1.0 O A:ILE30 4.5 29.3 1.0 CA A:PHE62 4.5 26.6 1.0 CG A:PHE31 4.5 29.8 1.0 CD2 A:HIS32 4.6 26.8 1.0 N A:ASP61 4.6 28.0 1.0 CB A:PHE31 4.6 28.7 1.0 CB A:PHE62 4.7 27.8 1.0 O A:ASP61 4.7 26.8 1.0 N A:HIS32 4.8 28.5 1.0 CA A:ASP61 4.8 27.9 1.0 NE2 A:HIS32 4.9 27.1 1.0

Chlorine binding site 9 out of 16 in the Crystal Structure of the Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid


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 the Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl258 b:46.0 occ:1.00 N A:LEU-4 3.3 32.9 1.0 CB A:ASN-5 3.3 32.6 1.0 CE1 A:HIS96 3.4 37.7 1.0 CG A:ASN-5 3.8 34.1 1.0 CB A:LEU-4 3.9 35.5 1.0 ND1 A:HIS96 4.0 36.1 1.0 CD2 A:TYR-3 4.0 37.0 1.0 CA A:GLU23 4.1 41.3 1.0 CE2 A:TYR-3 4.1 37.1 1.0 CA A:LEU-4 4.1 34.2 1.0 C A:ASN-5 4.2 32.0 1.0 CA A:ASN-5 4.2 31.6 1.0 OD1 A:ASN-5 4.2 35.0 1.0 CG A:LEU-4 4.2 40.0 1.0 CD1 A:LEU-4 4.3 44.6 1.0 ND2 A:ASN-5 4.3 34.3 1.0 CG A:GLU23 4.3 46.6 1.0 CB A:GLU23 4.4 42.1 1.0 NE2 A:HIS96 4.5 38.5 1.0 O A:GLY22 4.8 38.1 1.0 N A:TYR-3 4.9 33.5 1.0 N A:GLU23 4.9 39.7 1.0 O A:GLU23 4.9 41.2 1.0

Chlorine binding site 10 out of 16 in the Crystal Structure of the Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid


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 the Lactobacillus Johnsonii Cinnamoyl Esterase LJ0536 S106A Mutant in Complex with Caffeic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl250 b:47.7 occ:1.00 O B:TYR212 2.4 34.1 1.0 O B:HOH1131 2.4 39.7 1.0 O B:ASP209 2.4 31.1 1.0 OG B:SER215 2.4 35.5 1.0 O B:HOH357 3.2 38.4 1.0 C B:TYR212 3.5 34.9 1.0 C B:ASP209 3.6 32.6 1.0 CB B:SER215 3.7 34.8 1.0 OD1 B:ASP209 3.8 34.4 1.0 N B:SER215 3.8 35.2 1.0 CB B:TYR212 4.1 33.4 1.0 CA B:TYR212 4.2 33.4 1.0 CA B:ASP209 4.2 31.9 1.0 CA B:SER215 4.3 35.4 1.0 N B:TYR212 4.3 33.8 1.0 C B:GLN213 4.3 37.7 1.0 CG B:ASP209 4.4 33.9 1.0 O B:SER215 4.4 36.4 1.0 N B:ASN214 4.4 35.9 1.0 O B:GLN213 4.5 38.1 1.0 N B:GLN213 4.5 36.8 1.0 O B:GLN210 4.6 39.0 1.0 N B:GLN210 4.6 32.9 1.0 C B:GLN210 4.7 36.1 1.0 CA B:GLN213 4.7 38.4 1.0 C B:SER215 4.7 35.7 1.0 C B:ASN214 4.7 35.1 1.0 CA B:GLN210 4.8 36.1 1.0 O B:TYR208 4.8 30.0 1.0 CA B:ASN214 4.9 35.7 1.0 CB B:ASP209 4.9 32.8 1.0

K.K.Lai, P.J.Stogios, C.Vu, X.Xu, H.Cui, S.Molloy, A.Savchenko, A.Yakunin, C.F.Gonzalez. An Inserted Alpha/Beta Subdomain Shapes the Catalytic Pocket of Lactobacillus Johnsonii Cinnamoyl Esterase. Plos One V. 6 23269 2011.
ISSN: ESSN 1932-6203
PubMed: 21876742
DOI: 10.1371/JOURNAL.PONE.0023269