Iodine in PDB 2c3n: Human Glutathione-S-Transferase T1-1, Apo Form

All present enzymatic activity of Human Glutathione-S-Transferase T1-1, Apo Form:
2.5.1.18;

The structure of Human Glutathione-S-Transferase T1-1, Apo Form, PDB code: 2c3n was solved by K.Tars, A.-K.Larsson, A.Shokeer, B.Olin, B.Mannervik, G.J.Kleywegt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.50
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	164.577, 110.986, 56.295, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 24.6

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 15;

Binding sites:

The binding sites of Iodine atom in the Human Glutathione-S-Transferase T1-1, Apo Form (pdb code 2c3n). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 15 binding sites of Iodine where determined in the Human Glutathione-S-Transferase T1-1, Apo Form, PDB code: 2c3n:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 15 in the Human Glutathione-S-Transferase T1-1, Apo Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Human Glutathione-S-Transferase T1-1, Apo Form within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:49.5 occ:1.00 NE1 A:TRP115 3.6 22.4 1.0 O A:HOH2008 3.6 24.6 1.0 NE2 A:HIS176 3.6 24.1 1.0 CE A:MET238 3.8 46.1 0.5 CE A:MET238 3.9 45.7 0.5 CD1 A:LEU111 3.9 23.6 1.0 SD A:MET238 4.2 46.7 0.5 CE1 A:HIS176 4.2 21.5 1.0 SD A:MET238 4.2 46.5 0.5 CZ2 A:TRP115 4.3 25.2 1.0 CE2 A:TRP115 4.3 25.2 1.0 CG A:LEU10 4.3 21.6 1.0 O A:LEU10 4.4 19.2 1.0 CH2 A:TRP234 4.5 37.4 1.0 CD2 A:LEU10 4.5 23.6 1.0 CD1 A:TRP115 4.7 23.0 1.0 CD2 A:LEU114 4.7 21.5 1.0 CZ2 A:TRP234 4.7 38.1 1.0 CA A:SER11 4.8 20.0 1.0 CD2 A:HIS176 4.8 21.3 1.0 C A:LEU10 4.9 19.4 1.0 CD1 A:LEU10 5.0 24.1 1.0

Iodine binding site 2 out of 15 in the Human Glutathione-S-Transferase T1-1, Apo Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Human Glutathione-S-Transferase T1-1, Apo Form within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:76.8 occ:1.00 CB A:PHE45 3.9 30.9 1.0 CD1 A:PHE45 4.0 28.3 1.0 NE2 A:GLN39 4.0 38.1 1.0 CA A:PHE45 4.0 31.9 1.0 N A:PHE45 4.0 33.5 1.0 C A:ALA44 4.4 34.6 1.0 CG A:PHE45 4.5 29.4 1.0 CB A:ALA44 4.5 35.7 1.0 CE2 A:TYR6 4.6 26.1 1.0 O A:ALA44 4.7 34.8 1.0 CG A:GLN39 4.8 32.3 1.0 CD2 A:TYR6 4.8 25.3 1.0 CG2 A:VAL48 4.8 31.6 1.0 CD A:GLN39 4.9 34.9 1.0 CG2 A:VAL33 4.9 29.8 1.0

Iodine binding site 3 out of 15 in the Human Glutathione-S-Transferase T1-1, Apo Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Human Glutathione-S-Transferase T1-1, Apo Form within 5.0Å range: probe atom residue distance (Å) B Occ A:I403 b:38.5 occ:1.00 O A:HOH2126 3.5 36.4 1.0 O A:HOH2144 3.6 51.6 1.0 N A:GLN183 3.6 31.8 1.0 CB A:CYS182 4.0 30.6 1.0 CA A:CYS182 4.1 31.2 1.0 CD2 A:LEU137 4.3 24.7 1.0 CD1 A:LEU137 4.3 24.7 1.0 CB A:GLN183 4.3 33.1 1.0 C A:CYS182 4.4 31.3 1.0 SG A:CYS182 4.4 31.7 1.0 CA A:GLN183 4.5 32.4 1.0 CG A:LEU137 4.6 22.3 1.0 CB A:LEU137 4.7 21.3 1.0 CG A:GLN183 4.7 36.1 1.0 O A:GLN183 4.8 32.5 1.0 C A:GLN183 4.9 32.1 1.0

Iodine binding site 4 out of 15 in the Human Glutathione-S-Transferase T1-1, Apo Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Human Glutathione-S-Transferase T1-1, Apo Form within 5.0Å range: probe atom residue distance (Å) B Occ A:I404 b:44.6 occ:1.00 O A:HOH2159 3.2 30.1 1.0 CE2 A:PHE207 3.9 20.7 1.0 CD2 A:PHE207 4.0 20.6 1.0 CD1 A:LEU215 4.1 32.4 1.0 CA A:GLN208 4.2 22.9 1.0 NH2 A:ARG195 4.2 31.2 1.0 CE A:MET175 4.4 23.0 1.0 CB A:HIS211 4.4 19.4 1.0 O A:HOH2150 4.5 41.6 1.0 CB A:GLN208 4.6 23.4 1.0 CG A:GLN208 4.6 27.3 1.0 N A:GLN208 4.8 21.4 1.0 O A:PHE207 4.8 20.0 1.0 O A:GLN208 4.9 23.1 1.0 CG A:LEU215 5.0 29.5 1.0

Iodine binding site 5 out of 15 in the Human Glutathione-S-Transferase T1-1, Apo Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Human Glutathione-S-Transferase T1-1, Apo Form within 5.0Å range: probe atom residue distance (Å) B Occ B:I401 b:49.4 occ:1.00 NE2 B:HIS176 3.6 19.5 1.0 NE1 B:TRP115 3.7 19.2 1.0 O B:HOH2011 3.7 21.4 1.0 CD1 B:LEU111 4.0 21.6 1.0 O B:HOH2003 4.1 41.2 1.0 CE1 B:HIS176 4.1 16.9 1.0 CG B:LEU10 4.3 19.7 1.0 SD B:MET238 4.3 32.9 0.5 CZ2 B:TRP115 4.3 22.8 1.0 O B:LEU10 4.4 17.5 1.0 CE2 B:TRP115 4.4 21.8 1.0 CE B:MET238 4.4 33.2 0.5 CE B:MET238 4.4 33.4 0.5 SD B:MET238 4.6 33.0 0.5 CD2 B:LEU10 4.6 22.6 1.0 CH2 B:TRP234 4.7 31.2 1.0 CD2 B:LEU114 4.7 21.3 1.0 CD2 B:HIS176 4.7 18.1 1.0 CD1 B:TRP115 4.8 19.5 1.0 CA B:SER11 4.8 15.9 1.0 CZ2 B:TRP234 4.8 31.2 1.0 CD1 B:LEU35 4.8 26.5 1.0 C B:LEU10 4.9 16.9 1.0

Iodine binding site 6 out of 15 in the Human Glutathione-S-Transferase T1-1, Apo Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Human Glutathione-S-Transferase T1-1, Apo Form within 5.0Å range: probe atom residue distance (Å) B Occ B:I402 b:59.5 occ:1.00 CB B:PHE45 4.0 27.4 1.0 CA B:PHE45 4.0 28.4 1.0 NE2 B:GLN39 4.1 35.7 1.0 CD1 B:PHE45 4.1 25.4 1.0 N B:PHE45 4.1 30.1 1.0 CB B:ALA44 4.3 33.1 1.0 C B:ALA44 4.4 31.9 1.0 CG B:PHE45 4.5 26.0 1.0 CE2 B:TYR6 4.6 25.1 1.0 O B:ALA44 4.7 31.9 1.0 CG2 B:VAL48 4.7 28.9 1.0 CD2 B:TYR6 4.8 23.4 1.0 CG2 B:VAL33 4.9 26.7 1.0 OG B:SER42 4.9 35.8 1.0

Iodine binding site 7 out of 15 in the Human Glutathione-S-Transferase T1-1, Apo Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Human Glutathione-S-Transferase T1-1, Apo Form within 5.0Å range: probe atom residue distance (Å) B Occ B:I403 b:53.5 occ:1.00 O B:HOH2173 2.8 39.4 1.0 NH2 B:ARG240 3.6 27.1 1.0 O A:HOH2174 3.7 23.6 1.0 CG2 A:THR104 3.8 19.1 1.0 CG2 B:THR104 3.9 18.1 1.0 CB A:THR104 4.1 17.2 1.0 CB B:THR104 4.1 18.5 1.0 CA B:THR104 4.1 17.3 1.0 CA A:THR104 4.2 17.0 1.0 NH2 B:ARG107 4.3 30.5 1.0 CD B:ARG108 4.3 21.9 1.0 O A:HOH2173 4.4 44.3 1.0 CZ B:ARG240 4.4 34.7 1.0 CD A:ARG108 4.5 19.3 1.0 O B:HOH2172 4.5 32.7 1.0 NH1 B:ARG240 4.6 37.2 1.0 NH2 A:ARG107 4.7 30.8 1.0 O B:THR104 4.7 18.7 1.0 O B:HIS103 4.7 16.9 1.0 O A:THR104 4.8 18.2 1.0 C B:THR104 4.9 17.6 1.0 OXT B:ARG240 4.9 34.0 1.0 NE B:ARG108 4.9 23.6 1.0

Iodine binding site 8 out of 15 in the Human Glutathione-S-Transferase T1-1, Apo Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Human Glutathione-S-Transferase T1-1, Apo Form within 5.0Å range: probe atom residue distance (Å) B Occ B:I404 b:26.4 occ:1.00 N B:GLN183 3.6 24.8 1.0 CB B:CYS182 3.8 23.4 1.0 CA B:CYS182 4.0 23.5 1.0 CD1 B:LEU137 4.3 22.9 1.0 C B:CYS182 4.3 24.2 1.0 CD2 B:LEU137 4.4 21.8 1.0 SG B:CYS182 4.4 25.1 1.0 CA B:GLN183 4.5 26.4 1.0 CB B:GLN183 4.5 26.9 1.0 CB B:LEU137 4.5 20.3 1.0 O B:GLN183 4.5 28.3 1.0 CG B:LEU137 4.6 20.4 1.0 C B:GLN183 4.8 26.4 1.0

Iodine binding site 9 out of 15 in the Human Glutathione-S-Transferase T1-1, Apo Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Human Glutathione-S-Transferase T1-1, Apo Form within 5.0Å range: probe atom residue distance (Å) B Occ C:I401 b:44.6 occ:1.00 NE1 C:TRP115 3.6 21.4 1.0 O C:HOH2010 3.7 24.1 1.0 NE2 C:HIS176 3.7 21.6 1.0 CE C:MET238 3.7 40.0 0.5 CD1 C:LEU111 4.0 22.9 1.0 O C:HOH2004 4.3 49.6 1.0 CE1 C:HIS176 4.3 18.9 1.0 CG C:LEU10 4.4 20.2 1.0 CE C:MET238 4.4 40.7 0.5 CE2 C:TRP115 4.4 21.8 1.0 CZ2 C:TRP115 4.4 22.3 1.0 CD2 C:LEU10 4.5 20.6 1.0 O C:LEU10 4.5 18.4 1.0 SD C:MET238 4.7 41.4 0.5 CD2 C:LEU114 4.7 20.9 1.0 CD1 C:TRP115 4.7 20.4 1.0 CA C:SER11 4.7 17.0 1.0 SD C:MET238 4.7 41.3 0.5 CH2 C:TRP234 4.8 33.6 1.0 CD1 C:LEU35 4.8 28.2 1.0 C C:LEU10 4.9 17.1 1.0 CD2 C:HIS176 4.9 20.9 1.0

Iodine binding site 10 out of 15 in the Human Glutathione-S-Transferase T1-1, Apo Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Human Glutathione-S-Transferase T1-1, Apo Form within 5.0Å range: probe atom residue distance (Å) B Occ C:I402 b:54.8 occ:1.00 NE2 C:GLN39 3.8 34.6 1.0 CB C:PHE45 4.0 27.3 1.0 CD1 C:PHE45 4.0 26.3 1.0 CA C:PHE45 4.0 27.7 1.0 N C:PHE45 4.1 28.7 1.0 C C:ALA44 4.4 30.4 1.0 CG C:PHE45 4.5 25.9 1.0 CE2 C:TYR6 4.5 24.9 1.0 CB C:ALA44 4.5 32.0 1.0 O C:ALA44 4.6 30.7 1.0 CD2 C:TYR6 4.7 21.6 1.0 CG2 C:VAL33 4.8 26.9 1.0 CD C:GLN39 4.8 32.1 1.0 CG C:GLN39 4.9 29.4 1.0 CG2 C:VAL48 4.9 26.8 1.0

K.Tars, A.-K.Larsson, A.Shokeer, B.Olin, B.Mannervik, G.J.Kleywegt. Structural Basis of the Suppressed Catalytic Activity of Wild-Type Human Glutathione Transferase T1-1 Compared to Its W234R Mutant. J.Mol.Biol. V. 355 96 2006.
ISSN: ISSN 0022-2836
PubMed: 16298388
DOI: 10.1016/J.JMB.2005.10.049