Iodine in PDB 2ogs: Crystal Structure of the Geobacillus Stearothermophilus Carboxylesterase EST55 at pH 6.2

All present enzymatic activity of Crystal Structure of the Geobacillus Stearothermophilus Carboxylesterase EST55 at pH 6.2:
3.1.1.1;

The structure of Crystal Structure of the Geobacillus Stearothermophilus Carboxylesterase EST55 at pH 6.2, PDB code: 2ogs was solved by P.Liu, H.E.Ewis, P.C.Tai, C.D.Lu, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.77 / 2.02
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	69.530, 73.490, 99.030, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 23.6

The binding sites of Iodine atom in the Crystal Structure of the Geobacillus Stearothermophilus Carboxylesterase EST55 at pH 6.2 (pdb code 2ogs). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Crystal Structure of the Geobacillus Stearothermophilus Carboxylesterase EST55 at pH 6.2, PDB code: 2ogs:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Crystal Structure of the Geobacillus Stearothermophilus Carboxylesterase EST55 at pH 6.2


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 the Geobacillus Stearothermophilus Carboxylesterase EST55 at pH 6.2 within 5.0Å range: probe atom residue distance (Å) B Occ A:I501 b:33.2 occ:0.65 CE1 A:PHE112 3.3 46.0 1.0 O A:HOH1056 3.3 36.1 1.0 CE A:LYS406 3.6 58.5 1.0 O A:HOH1139 3.6 30.8 1.0 N A:ALA407 3.8 44.3 1.0 CZ A:PHE112 3.8 45.9 1.0 N A:0CS408 3.9 38.3 1.0 CB A:LYS406 3.9 50.5 1.0 CA A:GLY108 4.0 22.6 1.0 O A:0CS408 4.1 34.5 1.0 CA A:LYS406 4.3 49.2 1.0 CD1 A:PHE112 4.3 41.7 1.0 CG A:LYS406 4.3 53.6 1.0 CB A:0CS408 4.5 33.8 1.0 N A:GLY108 4.5 20.7 1.0 C A:LYS406 4.5 47.2 1.0 NZ A:LYS406 4.6 60.8 1.0 CD A:LYS406 4.6 55.9 1.0 CA A:0CS408 4.6 35.8 1.0 CA A:ALA407 4.6 43.0 1.0 CB A:ALA407 4.7 44.7 1.0 C A:ALA407 4.8 41.2 1.0 C A:0CS408 4.8 36.4 1.0

Iodine binding site 2 out of 3 in the Crystal Structure of the Geobacillus Stearothermophilus Carboxylesterase EST55 at pH 6.2


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 the Geobacillus Stearothermophilus Carboxylesterase EST55 at pH 6.2 within 5.0Å range: probe atom residue distance (Å) B Occ A:I502 b:29.6 occ:0.65 N A:ASP309 3.6 25.3 1.0 CE2 A:PHE488 3.8 33.1 1.0 O A:HOH1132 3.8 42.2 1.0 O A:HOH1148 3.9 40.1 1.0 CA A:LYS308 3.9 26.6 1.0 CG2 A:THR367 4.1 25.3 1.0 CG2 A:VAL372 4.2 23.0 1.0 C A:LYS308 4.3 25.9 1.0 O A:THR307 4.4 23.0 1.0 CG2 A:VAL306 4.4 21.4 1.0 CD A:ARG393 4.4 32.4 1.0 CZ A:PHE488 4.6 34.2 1.0 CA A:ASP309 4.6 28.3 1.0 CG A:ARG393 4.7 29.8 1.0 CG A:LYS308 4.7 34.3 1.0 CD2 A:PHE488 4.8 35.3 1.0 N A:LYS308 4.8 24.8 1.0 CB A:LYS308 4.8 27.0 1.0 O A:HOH1098 4.9 39.8 1.0 C A:THR307 4.9 24.7 1.0

Iodine binding site 3 out of 3 in the Crystal Structure of the Geobacillus Stearothermophilus Carboxylesterase EST55 at pH 6.2


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 the Geobacillus Stearothermophilus Carboxylesterase EST55 at pH 6.2 within 5.0Å range: probe atom residue distance (Å) B Occ A:I503 b:61.0 occ:0.50 NH1 A:ARG293 2.9 41.4 0.5 CZ A:ARG293 3.1 40.6 0.5 NE A:ARG293 3.4 41.2 0.5 CG A:GLU290 3.4 51.8 1.0 NH2 A:ARG377 3.6 45.1 1.0 CD A:ARG293 3.6 39.5 0.5 NH2 A:ARG293 3.7 40.8 0.5 CA A:GLU290 4.0 36.7 1.0 CB A:GLU290 4.1 43.1 1.0 CD A:GLU290 4.2 57.4 1.0 OE2 A:GLU290 4.3 60.4 1.0 O A:HOH1085 4.5 44.8 1.0 N A:GLU290 4.6 36.0 1.0 CZ A:ARG377 4.6 43.9 1.0 CG A:ARG293 4.7 39.1 0.5 NE A:ARG377 4.8 43.0 1.0 CG A:ARG293 4.9 38.5 0.5

P.Liu, H.E.Ewis, P.C.Tai, C.D.Lu, I.T.Weber. Crystal Structure of the Geobacillus Stearothermophilus Carboxylesterase EST55 and Its Activation of Prodrug Cpt-11. J.Mol.Biol. V. 367 212 2007.
ISSN: ISSN 0022-2836
PubMed: 17239398
DOI: 10.1016/J.JMB.2006.12.067