Fluorine in PDB 3fyg: Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase

All present enzymatic activity of Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase:
2.5.1.18;

The structure of Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase, PDB code: 3fyg was solved by G.Xiao, J.F.Parsons, R.N.Armstrong, G.L.Gilliland, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.20
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	85.430, 88.420, 57.260, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 28;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase (pdb code 3fyg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 28 binding sites of Fluorine where determined in the Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase, PDB code: 3fyg:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 28 in the Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase within 5.0Å range: probe atom residue distance (Å) B Occ A:F6 b:95.4 occ:1.00 F A:YOF6 0.0 95.4 1.0 CE1 A:YOF6 1.3 30.2 1.0 CD1 A:YOF6 2.4 0.0 1.0 CZ A:YOF6 2.4 0.0 1.0 OH A:YOF6 2.8 55.3 1.0 SG2 A:GPR218 3.2 47.5 1.0 O A:LEU59 3.3 17.2 1.0 CB2 A:GPR218 3.4 45.4 1.0 CD1 A:TRP7 3.4 77.6 1.0 C A:LEU59 3.6 28.7 1.0 CE2 A:YOF6 3.6 0.0 1.0 CG A:YOF6 3.6 0.0 1.0 CB A:LEU59 3.8 21.9 1.0 CD A:PRO60 3.9 27.2 1.0 N A:PRO60 4.0 27.4 1.0 CD2 A:YOF6 4.1 70.4 1.0 CG A:TRP7 4.1 71.7 1.0 N2 A:GPR218 4.2 26.3 1.0 CB A:TRP7 4.3 64.7 1.0 CA A:LEU59 4.3 22.5 1.0 NE1 A:TRP7 4.3 77.4 1.0 N A:TRP7 4.3 57.6 1.0 CA2 A:GPR218 4.4 26.0 1.0 C2 A:GPR218 4.7 26.1 1.0 O2 A:GPR218 4.8 36.5 1.0 CA A:PRO60 4.8 21.2 1.0 CG A:PRO60 4.9 24.6 1.0 CB A:YOF6 4.9 40.7 1.0 CA A:YOF6 4.9 43.0 1.0 CA4 A:GPR218 4.9 0.0 1.0 CA A:TRP7 5.0 59.2 1.0

Fluorine binding site 2 out of 28 in the Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase within 5.0Å range: probe atom residue distance (Å) B Occ A:F22 b:41.5 occ:1.00 F A:YOF22 0.0 41.5 1.0 CE1 A:YOF22 1.3 29.3 1.0 CZ A:YOF22 2.3 29.3 1.0 CD1 A:YOF22 2.4 28.1 1.0 OH A:YOF22 2.6 27.7 1.0 O A:HOH543 2.7 18.6 0.9 O A:HOH559 2.8 27.4 1.0 CB A:LEU190 3.2 12.6 1.0 CE2 A:YOF22 3.6 10.1 1.0 CG A:YOF22 3.7 12.4 1.0 CG A:LEU190 4.0 23.3 1.0 CD1 A:LEU190 4.0 22.4 1.0 CG1 A:ILE193 4.0 22.1 1.0 CD2 A:YOF22 4.1 16.9 1.0 CD2 A:LEU190 4.1 24.4 1.0 CA A:LEU190 4.1 21.7 1.0 C A:LEU190 4.3 33.1 1.0 N A:LYS192 4.3 21.2 1.0 CB A:LYS192 4.3 15.7 1.0 O A:HOH703 4.4 19.4 0.6 CD1 A:ILE193 4.4 30.4 1.0 N A:LYS191 4.5 25.9 1.0 CG A:LYS192 4.6 19.4 1.0 N A:ILE193 4.7 18.1 1.0 O A:LEU190 4.7 29.8 1.0 CA A:LYS192 4.7 21.6 1.0 CB A:YOF22 4.9 32.0 1.0 C A:LYS192 5.0 29.1 1.0

Fluorine binding site 3 out of 28 in the Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase within 5.0Å range: probe atom residue distance (Å) B Occ A:F27 b:44.9 occ:1.00 F A:YOF27 0.0 44.9 1.0 CE1 A:YOF27 1.3 18.3 1.0 CD1 A:YOF27 2.3 26.2 1.0 CZ A:YOF27 2.4 53.5 1.0 OH A:YOF27 2.9 22.6 1.0 OE2 A:GLU21 3.1 88.0 1.0 O A:SER25 3.2 30.9 1.0 O A:HOH586 3.3 18.4 0.8 CD A:GLU21 3.4 35.2 1.0 CB A:LEU20 3.4 15.9 1.0 C A:LEU20 3.5 14.2 1.0 O A:LEU20 3.5 24.6 1.0 CG A:YOF27 3.6 27.7 1.0 CE2 A:YOF27 3.7 15.4 1.0 N A:GLU21 3.7 14.1 1.0 OE1 A:GLU21 3.7 19.7 1.0 CA A:GLU21 4.0 19.2 1.0 O A:HOH685 4.0 46.3 1.0 C A:SER25 4.1 25.4 1.0 CG A:GLU21 4.1 18.5 1.0 CA A:LEU20 4.1 16.2 1.0 CD2 A:YOF27 4.1 23.2 1.0 CB A:SER25 4.4 13.5 1.0 N A:SER25 4.5 23.2 1.0 CA A:SER25 4.6 18.3 1.0 CG A:LEU20 4.6 18.4 1.0 CB A:GLU21 4.6 23.3 1.0 N A:YOF27 4.7 24.9 1.0 CD2 A:LEU20 4.8 19.6 1.0 CB A:YOF27 4.9 17.3 1.0 O A:ARG17 5.0 32.7 1.0

Fluorine binding site 4 out of 28 in the Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase within 5.0Å range: probe atom residue distance (Å) B Occ A:F32 b:38.1 occ:1.00 F A:YOF32 0.0 38.1 1.0 CE1 A:YOF32 1.3 31.3 1.0 CZ A:YOF32 2.4 18.4 1.0 CD1 A:YOF32 2.4 0.0 1.0 OH A:YOF32 2.8 30.1 1.0 O A:LYS30 3.0 34.9 1.0 CA A:GLY5 3.0 26.6 1.0 OH A:YOF61 3.1 30.2 1.0 CE2 A:YOF61 3.2 26.6 1.0 CZ A:YOF61 3.4 31.7 1.0 CD2 A:LEU59 3.5 18.7 1.0 C A:GLY5 3.6 21.9 1.0 CE2 A:YOF32 3.6 30.6 1.0 CG A:YOF32 3.6 47.1 1.0 N A:YOF6 3.7 28.6 1.0 CB A:LYS30 3.7 14.6 1.0 C A:LYS30 4.0 35.3 1.0 CD2 A:YOF32 4.1 62.7 1.0 CD2 A:YOF61 4.2 15.1 1.0 N A:GLY5 4.3 27.5 1.0 CE1 A:YOF61 4.4 23.9 1.0 O A:GLY5 4.4 27.4 1.0 O A:YOF6 4.5 44.9 1.0 CD A:LYS30 4.5 27.0 1.0 CA A:LYS30 4.6 19.6 1.0 CG A:LYS30 4.8 18.7 1.0 CA A:YOF6 4.8 43.0 1.0 CE3 A:TRP45 4.9 45.5 1.0 CG A:LEU59 4.9 29.6 1.0 CB A:YOF32 4.9 29.9 1.0 F A:YOF61 5.0 17.3 1.0

Fluorine binding site 5 out of 28 in the Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase within 5.0Å range: probe atom residue distance (Å) B Occ A:F40 b:0.0 occ:1.00 F A:YOF40 0.0 0.0 1.0 CE1 A:YOF40 1.3 0.0 1.0 CD1 A:YOF40 2.4 0.0 1.0 CZ A:YOF40 2.4 0.0 1.0 OH A:YOF40 2.8 96.0 1.0 CA A:PRO38 3.4 83.9 1.0 CG A:YOF40 3.7 0.0 1.0 CE2 A:YOF40 3.7 0.0 1.0 CB A:PRO38 3.8 80.5 1.0 O A:PRO38 3.9 97.6 1.0 C A:PRO38 3.9 98.2 1.0 CD2 A:YOF40 4.1 41.9 1.0 CA A:ALA37 4.3 72.7 1.0 N A:PRO38 4.6 88.6 1.0 CB A:ALA37 4.7 70.9 1.0 N A:ASP39 4.9 94.1 1.0 O A:HOH815 4.9 69.3 1.0 CB A:YOF40 4.9 73.0 1.0

Fluorine binding site 6 out of 28 in the Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase within 5.0Å range: probe atom residue distance (Å) B Occ A:F61 b:17.3 occ:1.00 F A:YOF61 0.0 17.3 1.0 CE1 A:YOF61 1.3 23.9 1.0 CZ A:YOF61 2.3 31.7 1.0 CD1 A:YOF61 2.3 16.2 1.0 OH A:YOF61 2.7 30.2 1.0 CE2 A:YOF61 3.6 26.6 1.0 CD1 A:ILE63 3.6 28.4 1.0 CG A:YOF61 3.6 31.2 1.0 CG2 A:ILE3 3.6 20.8 1.0 CB A:ILE3 3.9 25.2 1.0 O A:ILE3 4.0 25.9 1.0 N A:GLY5 4.0 27.5 1.0 CD2 A:YOF61 4.0 15.1 1.0 C A:ILE3 4.2 28.2 1.0 CA A:GLY5 4.4 26.6 1.0 C A:LEU4 4.4 23.0 1.0 O A:YOF61 4.5 23.0 1.0 CB A:ILE63 4.5 30.1 1.0 CD A:LYS30 4.5 27.0 1.0 N A:LEU4 4.5 27.9 1.0 CG1 A:ILE63 4.6 34.4 1.0 N A:ILE63 4.7 16.7 1.0 CA A:LEU4 4.7 24.9 1.0 C A:YOF61 4.8 26.0 1.0 CA A:ILE3 4.8 19.5 1.0 CB A:LYS30 4.9 14.6 1.0 CG A:LYS30 4.9 18.7 1.0 CB A:YOF61 4.9 15.7 1.0 F A:YOF32 5.0 38.1 1.0

Fluorine binding site 7 out of 28 in the Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase within 5.0Å range: probe atom residue distance (Å) B Occ A:F78 b:61.0 occ:1.00 F A:YOF78 0.0 61.0 1.0 CE1 A:YOF78 1.3 64.3 1.0 CD1 A:YOF78 2.3 20.5 1.0 CZ A:YOF78 2.4 36.8 1.0 OD2 A:ASP64 2.7 34.1 1.0 OH A:YOF78 2.8 25.6 1.0 CG A:ASP64 3.6 40.2 1.0 CB A:ASP64 3.6 34.1 1.0 CG A:YOF78 3.6 17.7 1.0 CE2 A:YOF78 3.7 24.4 1.0 CD2 A:LEU62 3.8 17.7 1.0 CD2 A:LEU79 3.9 13.6 1.0 CD A:LYS82 3.9 28.8 1.0 CD2 A:YOF78 4.1 12.6 1.0 SD A:MET2 4.2 44.1 1.0 CE A:LYS82 4.5 63.6 1.0 OD1 A:ASP64 4.7 42.1 1.0 NZ A:LYS82 4.8 81.5 1.0 CB A:YOF78 4.8 19.9 1.0 CD1 A:ILE69 4.8 69.6 1.0 CG A:LEU79 4.9 16.1 1.0 C A:YOF78 5.0 17.8 1.0 N A:LEU79 5.0 22.6 1.0

Fluorine binding site 8 out of 28 in the Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase within 5.0Å range: probe atom residue distance (Å) B Occ A:F137 b:48.4 occ:1.00 F A:YOF137 0.0 48.4 1.0 CE1 A:YOF137 1.3 33.9 1.0 CD1 A:YOF137 2.3 26.2 1.0 CZ A:YOF137 2.4 25.9 1.0 OH A:YOF137 2.8 17.9 1.0 OD1 A:ASN106 2.8 29.0 1.0 O A:HOH620 3.0 38.1 1.0 CG A:ASN106 3.5 33.7 1.0 CG A:YOF137 3.6 26.3 1.0 CE2 A:YOF137 3.7 28.5 1.0 O A:LYS133 3.9 25.7 1.0 CB A:ASN106 4.0 13.1 1.0 CD2 A:YOF137 4.1 29.3 1.0 CB A:LYS133 4.1 29.9 1.0 C A:LYS133 4.3 30.1 1.0 CE A:MET134 4.3 29.3 1.0 ND2 A:ASN106 4.4 17.8 1.0 CA A:LYS133 4.6 28.5 1.0 O A:HOH630 4.7 39.9 1.0 CG2 A:ILE162 4.7 23.9 1.0 CD A:LYS133 4.7 33.9 1.0 CB A:YOF137 4.8 22.1 1.0 NE2 A:GLN102 4.8 23.6 1.0 N A:MET134 4.9 29.1 1.0 CG A:LYS133 5.0 33.1 1.0

Fluorine binding site 9 out of 28 in the Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase within 5.0Å range: probe atom residue distance (Å) B Occ A:F154 b:30.1 occ:0.50 F A:YOF154 0.0 30.1 0.5 CE1 A:YOF154 1.3 17.5 0.5 CE2 A:YOF154 1.3 17.5 0.5 CZ A:YOF154 2.4 28.8 1.0 CD1 A:YOF154 2.4 7.9 0.5 CD2 A:YOF154 2.4 7.9 0.5 OH A:YOF154 2.7 18.1 1.0 O A:HOH802 2.9 27.4 0.6 CE1 A:YOF154 3.6 15.8 0.5 CE2 A:YOF154 3.6 15.8 0.5 CG A:YOF154 3.7 10.7 1.0 O A:HOH624 3.7 38.7 1.0 O A:HOH715 3.7 40.9 0.9 CB A:ALA96 3.8 11.6 1.0 CA A:CYS86 4.0 21.2 1.0 CD1 A:YOF154 4.1 18.6 0.5 CD2 A:YOF154 4.1 18.6 0.5 NH1 A:ARG77 4.2 38.3 1.0 N A:GLY87 4.3 25.4 1.0 CB A:CYS86 4.3 24.9 1.0 CG1 A:VAL155 4.3 11.3 1.0 O A:LEU85 4.4 13.7 1.0 SG A:CYS86 4.6 34.3 1.0 C A:CYS86 4.7 26.6 1.0 F A:YOF154 4.7 31.6 0.5 CZ A:ARG77 4.9 0.0 1.0 CB A:YOF154 4.9 28.5 1.0 CB A:ALA80 4.9 14.2 1.0 N A:CYS86 5.0 16.4 1.0

Fluorine binding site 10 out of 28 in the Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Tetradeca-(3-Fluorotyrosyl)- Glutathione S-Transferase within 5.0Å range: probe atom residue distance (Å) B Occ A:F154 b:31.6 occ:0.50 F A:YOF154 0.0 31.6 0.5 CE1 A:YOF154 1.3 15.8 0.5 CE2 A:YOF154 1.3 15.8 0.5 CD1 A:YOF154 2.3 18.6 0.5 CD2 A:YOF154 2.3 18.6 0.5 CZ A:YOF154 2.4 28.8 1.0 OH A:YOF154 2.8 18.1 1.0 OE1 A:GLU100 3.0 25.7 1.0 CD A:GLU100 3.3 32.5 1.0 CD1 A:LEU158 3.4 6.3 1.0 CG A:YOF154 3.6 10.7 1.0 CG A:GLU100 3.6 22.6 1.0 CE1 A:YOF154 3.6 17.5 0.5 CE2 A:YOF154 3.6 17.5 0.5 CG A:ARG77 3.8 26.1 1.0 CB A:MET76 4.0 8.9 1.0 CD1 A:YOF154 4.1 7.9 0.5 CD2 A:YOF154 4.1 7.9 0.5 OE2 A:GLU100 4.1 27.1 1.0 O A:ASN73 4.1 23.2 1.0 CB A:GLU100 4.1 13.0 1.0 NE A:ARG77 4.3 95.5 1.0 CG1 A:VAL155 4.4 11.3 1.0 CD A:ARG77 4.5 32.6 1.0 OD1 A:ASN73 4.6 13.6 1.0 CG A:LEU158 4.6 7.4 1.0 CZ A:ARG77 4.7 0.0 1.0 CB A:ASN73 4.7 22.8 1.0 F A:YOF154 4.7 30.1 0.5 N A:ARG77 4.8 22.6 1.0 CB A:YOF154 4.9 28.5 1.0 CA A:ASN73 4.9 18.6 1.0 C A:ASN73 4.9 20.4 1.0 CG A:MET76 4.9 11.2 1.0 CG A:ASN73 4.9 27.5 1.0 C A:MET76 5.0 20.0 1.0

G.Xiao, J.F.Parsons, K.Tesh, R.N.Armstrong, G.L.Gilliland. Conformational Changes in the Crystal Structure of Rat Glutathione Transferase M1-1 with Global Substitution of 3-Fluorotyrosine For Tyrosine. J.Mol.Biol. V. 281 323 1998.
ISSN: ISSN 0022-2836
PubMed: 9698551
DOI: 10.1006/JMBI.1998.1935