Iodine in PDB 3tsg: Crystal Structure of Ges-14

All present enzymatic activity of Crystal Structure of Ges-14:
3.5.2.6;

The structure of Crystal Structure of Ges-14, PDB code: 3tsg was solved by H.Delbruck, K.M.V.Hoffmann, C.Bebrone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.61 / 1.90
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	70.745, 84.098, 85.026, 90.00, 90.00, 90.00
R / Rfree (%)	16.3 / 20.5

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 40; Page 5, Binding sites: 41 - 50; Page 6, Binding sites: 51 - 55;

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of Ges-14 (pdb code 3tsg). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 55 binding sites of Iodine where determined in the Crystal Structure of Ges-14, PDB code: 3tsg:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 55 in the Crystal Structure of Ges-14


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Ges-14 within 5.0Å range: probe atom residue distance (Å) B Occ A:I288 b:21.7 occ:1.00 O A:HOH339 3.6 5.0 1.0 N A:GLY92 3.6 19.9 1.0 NH1 A:ARG135 3.9 26.3 1.0 CB A:TYR91 4.0 19.3 1.0 CA A:TYR91 4.0 19.4 1.0 CE A:MET95 4.1 21.6 1.0 N A:MET95 4.3 21.7 1.0 O A:GLY92 4.4 19.5 1.0 C A:TYR91 4.4 19.4 1.0 CB A:MET95 4.5 20.7 1.0 CA A:GLY92 4.5 20.5 1.0 CB A:ASP94 4.7 23.6 1.0 C A:GLY92 4.7 20.4 1.0 CA A:MET95 4.8 21.2 1.0 C A:ASP94 5.0 22.3 1.0

Iodine binding site 2 out of 55 in the Crystal Structure of Ges-14


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Ges-14 within 5.0Å range: probe atom residue distance (Å) B Occ A:I289 b:26.6 occ:1.00 N A:ARG55 3.7 19.1 1.0 CA A:HIS54 3.7 18.7 1.0 O A:HOH351 3.9 3.1 1.0 N A:HIS54 3.9 18.9 1.0 C A:GLY53 3.9 19.9 1.0 N A:MET56 4.0 19.4 1.0 O A:GLY53 4.0 20.1 1.0 C A:HIS54 4.0 18.7 1.0 CG A:MET56 4.1 25.5 1.0 CB A:MET56 4.3 21.2 1.0 CA A:ARG55 4.5 19.3 1.0 CA A:GLY53 4.7 19.9 1.0 O A:HOH416 4.7 5.7 1.0 CA A:MET56 4.8 20.2 1.0 C A:ARG55 4.8 19.3 1.0 SD A:MET56 4.8 32.8 1.0 O A:HIS54 5.0 18.7 1.0

Iodine binding site 3 out of 55 in the Crystal Structure of Ges-14


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of Ges-14 within 5.0Å range: probe atom residue distance (Å) B Occ A:I290 b:29.7 occ:1.00 N A:ARG59 3.7 21.4 1.0 CG A:ARG59 3.8 25.3 1.0 O A:HOH383 4.0 12.1 1.0 CB A:ARG59 4.1 22.2 1.0 CG A:GLN58 4.1 21.9 1.0 CA A:ARG59 4.5 21.6 1.0 CA A:GLN58 4.6 21.1 1.0 C A:GLN58 4.7 20.6 1.0 O A:ARG59 4.7 20.6 1.0 CB A:GLN58 4.9 20.9 1.0

Iodine binding site 4 out of 55 in the Crystal Structure of Ges-14


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of Ges-14 within 5.0Å range: probe atom residue distance (Å) B Occ A:I291 b:29.3 occ:0.85 OG1 A:THR177 3.6 15.4 1.0 CG2 A:ILE179 3.7 17.4 1.0 CG2 A:VAL154 3.9 25.2 1.0 I A:IOD299 3.9 36.2 0.5 CB A:ALA57 4.0 22.5 1.0 CG2 A:THR177 4.2 15.8 1.0 CA A:ALA57 4.2 21.7 1.0 CB A:THR177 4.3 16.1 1.0 O A:ALA57 4.7 21.9 1.0 CG1 A:VAL154 4.8 22.7 1.0 CB A:VAL154 4.8 23.1 1.0 C A:ALA57 4.9 21.5 1.0 CB A:ALA180 5.0 16.9 1.0

Iodine binding site 5 out of 55 in the Crystal Structure of Ges-14


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of Ges-14 within 5.0Å range: probe atom residue distance (Å) B Occ A:I292 b:27.8 occ:0.85 OG1 A:THR230 3.2 18.6 1.0 O A:HOH401 3.5 24.5 1.0 O A:HOH366 3.7 11.1 1.0 OG A:SER125 3.7 18.8 1.0 NH1 A:ARG238 3.9 28.4 1.0 O A:HOH404 4.0 20.1 1.0 CB A:SER125 4.1 18.5 1.0 CA A:GLY231 4.1 18.7 1.0 C A:THR230 4.1 17.0 1.0 O A:THR230 4.1 16.9 1.0 CB A:THR230 4.1 16.7 1.0 N A:GLY231 4.1 17.8 1.0 OG1 A:THR232 4.2 21.4 1.0 N A:THR232 4.2 20.4 1.0 C A:GLY231 4.3 19.5 1.0 NZ A:LYS229 4.4 12.9 1.0 CB A:SER64 4.5 16.1 1.0 OG A:SER64 4.5 15.0 1.0 O A:HOH399 4.6 20.7 1.0 CB A:THR232 4.7 21.6 1.0 CA A:THR230 4.8 16.3 1.0 OG1 A:THR211 4.8 15.8 1.0 CB A:THR211 4.8 17.5 1.0

Iodine binding site 6 out of 55 in the Crystal Structure of Ges-14


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Crystal Structure of Ges-14 within 5.0Å range: probe atom residue distance (Å) B Occ A:I293 b:34.6 occ:0.80 CE A:LYS160 3.7 28.6 0.5 CA A:GLY139 3.9 25.1 1.0 CD A:PRO140 4.1 24.7 1.0 CB A:LEU134 4.1 20.4 1.0 NZ A:LYS160 4.2 31.1 0.5 N A:ARG135 4.2 22.4 1.0 C A:LEU134 4.2 21.9 1.0 O A:LEU134 4.2 23.2 1.0 CA A:ARG135 4.4 23.6 1.0 N A:GLY139 4.6 25.6 1.0 CD A:LYS160 4.7 28.5 0.5 CA A:LEU134 4.8 20.9 1.0 CB A:LYS160 4.9 24.5 0.5 CB A:LYS160 4.9 24.5 0.5 C A:GLY139 4.9 24.6 1.0 N A:PRO140 5.0 24.1 1.0

Iodine binding site 7 out of 55 in the Crystal Structure of Ges-14


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Crystal Structure of Ges-14 within 5.0Å range: probe atom residue distance (Å) B Occ A:I294 b:41.0 occ:0.77 O A:HOH428 3.2 33.5 1.0 O A:HOH359 3.3 20.2 1.0 O A:HOH450 3.6 10.1 1.0 CD1 A:LEU115 4.0 23.6 1.0 CG2 A:ILE78 4.2 23.7 1.0 CA A:GLY85 4.3 22.8 1.0 N A:GLY85 4.5 24.1 1.0 O A:HOH452 4.6 22.2 1.0 CG A:LEU115 4.8 21.5 1.0 CD1 A:ILE78 4.9 20.4 1.0

Iodine binding site 8 out of 55 in the Crystal Structure of Ges-14


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Crystal Structure of Ges-14 within 5.0Å range: probe atom residue distance (Å) B Occ A:I295 b:31.1 occ:0.75 O B:HOH380 2.9 7.6 1.0 NH1 A:ARG204 3.7 16.4 1.0 CD1 A:ILE207 4.1 17.6 1.0 CE1 A:HIS200 4.1 26.1 1.0 CD A:ARG204 4.1 17.4 1.0 CB B:SER109 4.2 16.4 1.0 NE2 B:HIS111 4.5 20.2 1.0 CZ A:ARG204 4.7 17.1 1.0 ND1 A:HIS200 4.8 25.6 1.0 NE A:ARG204 4.9 17.3 1.0 OG B:SER109 4.9 14.6 1.0

Iodine binding site 9 out of 55 in the Crystal Structure of Ges-14


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Crystal Structure of Ges-14 within 5.0Å range: probe atom residue distance (Å) B Occ A:I296 b:26.2 occ:0.75 O A:HOH349 3.7 7.3 1.0 CG2 A:ILE50 4.2 21.4 1.0 CD1 A:ILE50 4.3 23.1 1.0 CB A:ILE50 4.3 22.2 1.0 O A:HOH435 4.6 21.8 1.0 CG1 A:ILE50 4.9 21.4 1.0

Iodine binding site 10 out of 55 in the Crystal Structure of Ges-14


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Crystal Structure of Ges-14 within 5.0Å range: probe atom residue distance (Å) B Occ A:I297 b:27.9 occ:0.67 OG1 A:THR113 3.4 16.1 1.0 O A:HOH332 3.5 13.6 1.0 CB A:THR113 4.1 15.9 1.0 CG2 A:THR113 4.1 15.4 1.0 O A:GLY85 4.2 21.4 1.0 CA A:ASP86 4.2 22.3 1.0 CB A:LEU115 4.2 18.9 1.0 CB A:ASP86 4.3 23.4 1.0 CD1 A:LEU115 4.4 23.6 1.0 C A:GLY85 4.7 22.4 1.0 CG A:GLU116 4.7 14.8 1.0 N A:ASP86 4.7 22.4 1.0 CG A:LEU115 4.9 21.5 1.0 O A:HOH443 4.9 21.9 1.0 N A:GLU116 4.9 16.9 1.0

H.Delbruck, P.Bogaerts, M.B.Kupper, R.Rezende De Castro, S.Bennink, Y.Glupczynski, M.Galleni, K.M.Hoffmann, C.Bebrone. Kinetic and Crystallographic Studies of Extended-Spectrum Ges-11, Ges-12, and Ges-14 Beta-Lactamases. Antimicrob.Agents Chemother. V. 56 5618 2012.
ISSN: ISSN 0066-4804
PubMed: 22908160
DOI: 10.1128/AAC.01272-12