Iodine in PDB 2c3q: Human Glutathione-S-Transferase T1-1 W234R Mutant, Complex with S- Hexylglutathione

All present enzymatic activity of Human Glutathione-S-Transferase T1-1 W234R Mutant, Complex with S- Hexylglutathione:
2.5.1.18;

The structure of Human Glutathione-S-Transferase T1-1 W234R Mutant, Complex with S- Hexylglutathione, PDB code: 2c3q 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)	28.98 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.499, 109.683, 171.048, 90.00, 90.00, 90.00
R / Rfree (%)	22.3 / 25.2

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 31;

Binding sites:

The binding sites of Iodine atom in the Human Glutathione-S-Transferase T1-1 W234R Mutant, Complex with S- Hexylglutathione (pdb code 2c3q). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 31 binding sites of Iodine where determined in the Human Glutathione-S-Transferase T1-1 W234R Mutant, Complex with S- Hexylglutathione, PDB code: 2c3q:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 31 in the Human Glutathione-S-Transferase T1-1 W234R Mutant, Complex with S- Hexylglutathione


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 W234R Mutant, Complex with S- Hexylglutathione within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:36.8 occ:1.00 O A:HOH2009 3.7 24.5 1.0 CE A:MET238 3.7 42.3 1.0 NE2 A:GLN12 3.8 33.4 1.0 NH1 A:ARG107 3.9 29.5 1.0 CD A:ARG107 4.0 24.6 1.0 CD A:PRO13 4.0 24.1 1.0 CG A:ARG107 4.1 21.8 1.0 CB2 A:GTX301 4.2 31.5 1.0 CD2 A:LEU111 4.3 23.8 1.0 CB1 A:GTX301 4.3 25.4 1.0 CD1 A:LEU111 4.4 25.2 1.0 CG A:PRO13 4.4 22.2 1.0 CD1 A:GTX301 4.6 23.0 1.0 OE1 A:GTX301 4.6 27.8 1.0 CA2 A:GTX301 4.6 26.3 1.0 N2 A:GTX301 4.7 24.8 1.0 CG A:LEU111 4.7 23.4 1.0 CD A:GLN12 4.8 28.7 1.0 CZ A:ARG107 4.8 25.5 1.0 NE A:ARG107 4.8 24.5 1.0 C1S A:GTX301 4.9 39.3 1.0 CB A:LEU111 4.9 22.5 1.0 CG A:GLN12 4.9 26.9 1.0 O A:HOH2083 5.0 47.0 1.0

Iodine binding site 2 out of 31 in the Human Glutathione-S-Transferase T1-1 W234R Mutant, Complex with S- Hexylglutathione


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 W234R Mutant, Complex with S- Hexylglutathione within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:59.6 occ:0.50 NE2 A:HIS176 3.1 25.8 1.0 O A:HOH2009 3.4 24.5 1.0 NE1 A:TRP115 3.5 25.6 1.0 CE1 A:HIS176 3.6 25.4 1.0 C1S A:GTX301 3.8 39.3 1.0 C2S A:GTX301 3.8 40.5 1.0 CD1 A:LEU111 3.9 25.2 1.0 CD2 A:LEU114 3.9 25.3 1.0 SG2 A:GTX301 4.1 38.4 1.0 O A:LEU10 4.3 23.6 1.0 CG A:LEU10 4.3 23.6 1.0 CE2 A:TRP115 4.4 25.1 1.0 CD2 A:HIS176 4.4 21.6 1.0 CA A:SER11 4.4 24.6 1.0 CD1 A:TRP115 4.5 25.4 1.0 CZ2 A:TRP115 4.5 25.5 1.0 CD2 A:LEU10 4.7 22.5 1.0 C3S A:GTX301 4.7 42.0 1.0 C A:LEU10 4.7 24.2 1.0 CB A:SER11 4.7 25.1 1.0 CD1 A:LEU10 4.8 25.6 1.0 N A:SER11 4.9 24.6 1.0 ND1 A:HIS176 4.9 23.0 1.0

Iodine binding site 3 out of 31 in the Human Glutathione-S-Transferase T1-1 W234R Mutant, Complex with S- Hexylglutathione


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 W234R Mutant, Complex with S- Hexylglutathione within 5.0Å range: probe atom residue distance (Å) B Occ A:I403 b:56.7 occ:0.50 CB A:PHE45 3.9 35.0 1.0 CA A:PHE45 4.1 35.7 1.0 N A:PHE45 4.1 36.2 1.0 CD1 A:PHE45 4.3 34.0 1.0 CE2 A:TYR6 4.3 32.0 1.0 C A:ALA44 4.5 36.9 1.0 CG A:PHE45 4.6 33.6 1.0 CD2 A:TYR6 4.6 31.9 1.0 CB A:ALA44 4.6 37.6 1.0 O A:ALA44 4.7 36.5 1.0 CG2 A:VAL33 4.7 31.9 1.0

Iodine binding site 4 out of 31 in the Human Glutathione-S-Transferase T1-1 W234R Mutant, Complex with S- Hexylglutathione


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 W234R Mutant, Complex with S- Hexylglutathione within 5.0Å range: probe atom residue distance (Å) B Occ A:I405 b:49.0 occ:0.50 O A:HOH2066 3.7 41.1 1.0 CD1 A:LEU137 3.8 28.9 1.0 CA A:ALA134 4.0 28.9 1.0 N A:ALA134 4.4 29.3 1.0 CB A:ALA134 4.5 29.3 1.0 CB A:LEU137 4.5 25.9 1.0 CG A:LEU137 4.6 26.7 1.0 C A:LEU133 4.7 29.3 1.0 O A:LEU133 4.7 28.6 1.0 CG A:LEU133 4.7 28.4 1.0

Iodine binding site 5 out of 31 in the Human Glutathione-S-Transferase T1-1 W234R Mutant, Complex with S- Hexylglutathione


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 W234R Mutant, Complex with S- Hexylglutathione within 5.0Å range: probe atom residue distance (Å) B Occ A:I406 b:33.9 occ:0.50 O A:HOH2095 3.7 40.1 1.0 NH2 A:ARG195 3.8 30.9 1.0 CG A:GLN208 3.9 32.6 1.0 CD1 A:LEU215 3.9 31.7 1.0 CD2 A:PHE207 4.0 27.3 1.0 CE A:MET175 4.0 31.0 1.0 CE2 A:PHE207 4.1 27.5 1.0 CA A:GLN208 4.2 29.2 1.0 O A:HOH2087 4.3 44.5 1.0 CB A:HIS211 4.5 25.6 1.0 CB A:GLN208 4.5 30.0 1.0 N A:GLN208 4.8 28.7 1.0 O A:PHE207 4.9 26.7 1.0 OE2 A:GLU199 5.0 35.2 1.0

Iodine binding site 6 out of 31 in the Human Glutathione-S-Transferase T1-1 W234R Mutant, Complex with S- Hexylglutathione


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 W234R Mutant, Complex with S- Hexylglutathione within 5.0Å range: probe atom residue distance (Å) B Occ A:I407 b:74.3 occ:0.50 CA A:GLN229 3.8 33.6 1.0 N A:GLN229 4.2 32.5 1.0 CG A:LYS228 4.3 33.4 1.0 CB A:GLN229 4.3 34.4 1.0 CB A:MET232 4.3 32.7 1.0 CG A:GLN229 4.3 38.3 1.0 CE A:LYS228 4.4 39.1 1.0 O A:LYS228 4.4 31.7 1.0 C A:LYS228 4.5 32.6 1.0 NZ A:LYS228 4.6 38.7 1.0 CG A:MET232 4.6 35.6 1.0 CE A:MET232 4.8 38.7 1.0 CD A:LYS228 4.8 36.7 1.0 C A:GLN229 5.0 33.0 1.0

Iodine binding site 7 out of 31 in the Human Glutathione-S-Transferase T1-1 W234R Mutant, Complex with S- Hexylglutathione


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 W234R Mutant, Complex with S- Hexylglutathione within 5.0Å range: probe atom residue distance (Å) B Occ A:I408 b:53.9 occ:0.50 NZ B:LYS53 3.3 36.6 1.0 NE1 A:TRP101 3.4 22.9 1.0 CD1 A:LEU146 4.1 33.2 1.0 CD1 A:TRP101 4.1 20.6 1.0 CD2 B:LEU51 4.2 37.1 1.0 CD1 B:LEU51 4.2 37.0 1.0 CE B:LYS53 4.3 30.4 1.0 CD B:LYS53 4.3 32.6 1.0 CG2 A:THR105 4.5 20.4 1.0 CE2 A:TRP101 4.5 20.0 1.0 CB B:LEU51 4.6 36.3 1.0 CG B:LEU51 4.6 37.1 1.0 CZ2 A:TRP101 5.0 20.7 1.0

Iodine binding site 8 out of 31 in the Human Glutathione-S-Transferase T1-1 W234R Mutant, Complex with S- Hexylglutathione


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 W234R Mutant, Complex with S- Hexylglutathione within 5.0Å range: probe atom residue distance (Å) B Occ B:I401 b:47.2 occ:1.00 NE2 B:GLN12 3.4 34.6 1.0 O B:HOH2073 3.6 35.9 1.0 NH1 B:ARG107 4.0 33.6 1.0 CD B:PRO13 4.0 23.3 1.0 CD B:ARG107 4.1 26.3 1.0 CG B:ARG107 4.1 24.0 1.0 O B:HOH2095 4.2 50.7 1.0 CD2 B:LEU111 4.3 26.8 1.0 CG B:PRO13 4.4 21.6 1.0 CB1 B:GTX301 4.5 30.3 1.0 CD1 B:LEU111 4.5 26.1 1.0 CD B:GLN12 4.5 30.0 1.0 OE1 B:GTX301 4.5 31.0 1.0 CD1 B:GTX301 4.5 30.5 1.0 N2 B:GTX301 4.5 30.5 1.0 CB2 B:GTX301 4.5 40.8 1.0 CE B:MET238 4.6 49.8 1.0 CA2 B:GTX301 4.6 35.5 1.0 SG2 B:GTX301 4.7 49.9 1.0 CG B:GLN12 4.8 28.8 1.0 O B:HOH2072 4.9 49.0 1.0 CG B:LEU111 4.9 25.9 1.0 CZ B:ARG107 5.0 31.1 1.0 NE B:ARG107 5.0 27.6 1.0

Iodine binding site 9 out of 31 in the Human Glutathione-S-Transferase T1-1 W234R Mutant, Complex with S- Hexylglutathione


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 W234R Mutant, Complex with S- Hexylglutathione within 5.0Å range: probe atom residue distance (Å) B Occ B:I402 b:62.9 occ:0.50 O B:HOH2073 3.4 35.9 1.0 NE1 B:TRP115 3.4 24.9 1.0 SG2 B:GTX301 3.5 49.9 1.0 NE2 B:HIS176 3.5 24.8 1.0 C1S B:GTX301 3.8 50.0 1.0 C2S B:GTX301 3.9 49.9 1.0 CD2 B:LEU114 4.0 23.0 1.0 CD1 B:LEU111 4.0 26.1 1.0 CE1 B:HIS176 4.2 22.2 1.0 CE2 B:TRP115 4.3 27.0 1.0 CZ2 B:TRP115 4.4 25.7 1.0 CG B:LEU10 4.4 27.8 1.0 CD1 B:TRP115 4.4 24.6 1.0 O B:LEU10 4.5 26.3 1.0 CD2 B:HIS176 4.6 23.8 1.0 CD2 B:LEU10 4.6 26.6 1.0 CA B:SER11 4.7 26.8 1.0 CB B:SER11 4.9 27.2 1.0 CB2 B:GTX301 4.9 40.8 1.0 C B:LEU10 4.9 26.7 1.0

Iodine binding site 10 out of 31 in the Human Glutathione-S-Transferase T1-1 W234R Mutant, Complex with S- Hexylglutathione


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 W234R Mutant, Complex with S- Hexylglutathione within 5.0Å range: probe atom residue distance (Å) B Occ B:I403 b:36.6 occ:1.00 O B:HOH2093 3.7 35.0 1.0 CG2 B:THR104 3.9 22.7 1.0 NH2 A:ARG107 3.9 25.7 1.0 CG2 A:THR104 3.9 21.1 1.0 NH2 B:ARG107 4.0 32.7 1.0 CA B:THR104 4.0 22.8 1.0 CB B:THR104 4.1 22.6 1.0 CA A:THR104 4.1 20.6 1.0 CB A:THR104 4.1 20.9 1.0 CD A:ARG108 4.2 25.6 1.0 NH1 A:ARG240 4.2 42.7 1.0 CD B:ARG108 4.4 27.6 1.0 O B:THR104 4.6 23.7 1.0 O A:THR104 4.6 21.0 1.0 O A:HIS103 4.7 22.4 1.0 O B:HIS103 4.7 21.7 1.0 C B:THR104 4.8 23.1 1.0 C A:THR104 4.8 20.5 1.0 CG A:ARG108 4.8 24.6 1.0 NE A:ARG108 4.8 28.4 1.0 O B:ARG240 4.9 45.0 1.0 CB A:ARG108 5.0 22.9 1.0 NE B:ARG108 5.0 26.2 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