Fluorine in PDB 6ygl: Tgt W326F Mutant Labelled Mit 5F-Trp Crystallised at pH 5.5

All present enzymatic activity of Tgt W326F Mutant Labelled Mit 5F-Trp Crystallised at pH 5.5:
2.4.2.29;

The structure of Tgt W326F Mutant Labelled Mit 5F-Trp Crystallised at pH 5.5, PDB code: 6ygl was solved by A.Nguyen, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.31 / 1.48
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	91.130, 65.204, 70.673, 90.00, 96.10, 90.00
R / Rfree (%)	13.2 / 16.4

The structure of Tgt W326F Mutant Labelled Mit 5F-Trp Crystallised at pH 5.5 also contains other interesting chemical elements:

Zinc	(Zn)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the Tgt W326F Mutant Labelled Mit 5F-Trp Crystallised at pH 5.5 (pdb code 6ygl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Tgt W326F Mutant Labelled Mit 5F-Trp Crystallised at pH 5.5, PDB code: 6ygl:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Tgt W326F Mutant Labelled Mit 5F-Trp Crystallised at pH 5.5


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tgt W326F Mutant Labelled Mit 5F-Trp Crystallised at pH 5.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F95 b:20.6 occ:1.00 F A:FTR95 0.0 20.6 1.0 CZ3 A:FTR95 1.4 17.8 1.0 CH2 A:FTR95 2.4 17.3 1.0 CE3 A:FTR95 2.4 17.5 1.0 HB2 A:ARG60 2.5 20.7 1.0 HH2 A:FTR95 2.5 20.8 1.0 HG12 A:VAL59 2.6 20.1 1.0 HE3 A:FTR95 2.6 21.0 1.0 HB A:VAL59 2.7 19.3 1.0 H A:ARG60 2.8 19.3 1.0 N A:ARG60 2.8 16.1 1.0 HA A:ARG60 2.9 19.7 1.0 CA A:ARG60 3.1 16.4 1.0 O A:PRO56 3.2 18.0 1.0 CB A:ARG60 3.2 17.2 1.0 CG1 A:VAL59 3.3 16.7 1.0 CB A:VAL59 3.3 16.1 1.0 C A:VAL59 3.3 16.2 1.0 HG11 A:VAL59 3.5 20.1 1.0 CD2 A:FTR95 3.6 15.7 1.0 CZ2 A:FTR95 3.6 16.9 1.0 HB3 A:ARG60 3.8 20.7 1.0 HB3 A:ALA64 3.8 19.5 1.0 CA A:VAL59 3.9 15.5 1.0 HD3 A:ARG60 3.9 20.3 1.0 O A:VAL59 4.0 17.5 1.0 HG13 A:VAL59 4.1 20.1 1.0 CE2 A:FTR95 4.1 16.4 1.0 C1 A:GOL401 4.3 28.5 1.0 HD2 A:ARG60 4.3 20.3 1.0 C A:PRO56 4.3 17.2 1.0 HA A:PRO56 4.3 20.6 1.0 CG A:ARG60 4.3 17.0 1.0 C3 A:GOL401 4.4 29.4 1.0 O A:ALA64 4.4 15.9 1.0 CD A:ARG60 4.4 16.9 1.0 HZ2 A:FTR95 4.4 20.3 1.0 HG23 A:ILE67 4.5 18.3 1.0 HD2 A:ARG97 4.6 24.0 1.0 C A:ARG60 4.6 17.3 1.0 N A:VAL59 4.6 16.1 1.0 CG2 A:VAL59 4.6 17.5 1.0 H A:VAL59 4.7 19.3 1.0 HA A:VAL59 4.7 18.6 1.0 HG21 A:ILE67 4.7 18.3 1.0 HG2 A:ARG60 4.7 20.4 1.0 HG21 A:VAL59 4.7 21.0 1.0 CA A:PRO56 4.8 17.1 1.0 CB A:ALA64 4.8 16.2 1.0 HB3 A:PRO56 4.9 23.6 1.0 HG23 A:VAL59 4.9 21.0 1.0 HB2 A:PRO56 4.9 23.6 1.0 CG A:FTR95 5.0 15.9 1.0 HB1 A:ALA64 5.0 19.5 1.0

Fluorine binding site 2 out of 3 in the Tgt W326F Mutant Labelled Mit 5F-Trp Crystallised at pH 5.5


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Tgt W326F Mutant Labelled Mit 5F-Trp Crystallised at pH 5.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F178 b:29.1 occ:1.00 F A:FTR178 0.0 29.1 1.0 CZ3 A:FTR178 1.4 24.9 1.0 CE3 A:FTR178 2.4 21.7 1.0 CH2 A:FTR178 2.4 23.4 1.0 HH2 A:FTR178 2.5 28.0 1.0 HE3 A:FTR178 2.6 26.0 1.0 HB2 A:GLU157 2.7 47.2 0.7 HB2 A:GLU157 2.8 45.8 0.3 HA A:GLU157 3.0 47.4 0.7 HA A:GLU157 3.0 46.6 0.3 N A:GLU157 3.1 34.5 0.3 C A:ASP156 3.1 30.9 1.0 N A:GLU157 3.1 34.1 0.7 HE2 A:PHE155 3.2 28.9 1.0 O A:ASP156 3.2 30.4 1.0 CA A:GLU157 3.3 39.5 0.7 CA A:GLU157 3.3 38.9 0.3 HG2 A:GLU157 3.3 44.5 0.3 CB A:GLU157 3.3 39.3 0.7 CB A:GLU157 3.4 38.1 0.3 H A:GLU157 3.5 41.4 0.3 HG3 A:GLU157 3.5 46.0 0.7 CE2 A:PHE155 3.5 24.1 1.0 H A:GLU157 3.5 40.9 0.7 O A:HOH674 3.6 32.4 0.5 HA A:ASP156 3.6 30.9 1.0 CD2 A:FTR178 3.6 19.6 1.0 CZ2 A:FTR178 3.7 22.4 1.0 CG A:GLU157 3.7 37.0 0.3 CA A:ASP156 3.9 25.7 1.0 CG A:GLU157 3.9 38.3 0.7 HG3 A:GLU157 3.9 44.5 0.3 O A:HOH674 4.0 33.7 0.5 CD2 A:PHE155 4.0 22.2 1.0 HD2 A:PHE155 4.1 26.6 1.0 CZ A:PHE155 4.1 24.9 1.0 CE2 A:FTR178 4.1 20.0 1.0 HB3 A:GLU157 4.2 47.2 0.7 HZ A:PHE155 4.2 29.9 1.0 HB3 A:GLU157 4.3 45.8 0.3 HZ2 A:FTR178 4.4 26.9 1.0 N A:ASP156 4.4 21.3 1.0 HD3 A:ARG174 4.6 30.5 1.0 H A:ASP156 4.6 25.6 1.0 CD A:GLU157 4.6 37.0 0.7 HG2 A:ARG174 4.7 26.8 1.0 HG2 A:GLU157 4.7 46.0 0.7 OE2 A:GLU157 4.8 37.2 0.7 C A:GLU157 4.8 43.9 0.7 C A:GLU157 4.8 43.2 0.3 CG A:PHE155 4.9 21.9 1.0 C A:PHE155 4.9 19.4 1.0 CG A:FTR178 5.0 18.4 1.0 CE1 A:PHE155 5.0 25.4 1.0 O A:PHE155 5.0 21.4 1.0

Fluorine binding site 3 out of 3 in the Tgt W326F Mutant Labelled Mit 5F-Trp Crystallised at pH 5.5


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Tgt W326F Mutant Labelled Mit 5F-Trp Crystallised at pH 5.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F296 b:31.6 occ:1.00 F A:FTR296 0.0 31.6 1.0 CZ3 A:FTR296 1.4 29.1 1.0 CE3 A:FTR296 2.4 25.7 1.0 CH2 A:FTR296 2.4 27.1 1.0 HH2 A:FTR296 2.5 32.6 1.0 HD13 A:LEU357 2.5 23.2 1.0 HE3 A:FTR296 2.6 30.8 1.0 HD1 A:PHE377 2.7 26.6 1.0 HE1 A:PHE377 2.9 28.3 1.0 HZ A:PHE373 3.2 27.1 1.0 HD12 A:LEU357 3.2 23.2 1.0 CD1 A:LEU357 3.3 19.3 1.0 CD1 A:PHE377 3.3 22.1 1.0 HD2 A:LYS360 3.3 31.6 1.0 CE1 A:PHE377 3.4 23.6 1.0 HA A:LEU357 3.4 17.7 1.0 HB2 A:LEU357 3.5 18.9 1.0 CD2 A:FTR296 3.6 23.3 1.0 CZ2 A:FTR296 3.6 25.8 1.0 HD11 A:LEU357 3.9 23.2 1.0 CZ A:PHE373 4.0 22.6 1.0 HZ A:PHE353 4.1 27.7 1.0 CB A:LEU357 4.1 15.7 1.0 CE2 A:FTR296 4.1 23.8 1.0 CA A:LEU357 4.2 14.7 1.0 CD A:LYS360 4.2 26.3 1.0 HE1 A:PHE373 4.2 25.8 1.0 HE3 A:LYS360 4.2 36.0 1.0 HD3 A:LYS360 4.2 31.6 1.0 CG A:LEU357 4.3 16.9 1.0 HZ2 A:FTR296 4.4 30.9 1.0 C1 A:GOL402 4.4 34.0 0.8 CZ A:PHE353 4.4 23.1 1.0 CG A:PHE377 4.5 20.5 1.0 CE1 A:PHE373 4.5 21.5 1.0 HB2 A:LYS360 4.6 23.4 1.0 HB2 A:PHE377 4.6 24.9 1.0 CZ A:PHE377 4.6 23.0 1.0 HD22 A:LEU357 4.7 21.6 1.0 CE A:LYS360 4.8 30.0 1.0 O A:HOH610 4.8 22.2 1.0 HA A:FTR296 4.8 24.1 1.0 N A:LEU357 4.9 15.5 1.0 HE1 A:PHE353 4.9 27.5 1.0 CE1 A:PHE353 4.9 22.9 1.0 CG A:FTR296 4.9 21.7 1.0 HG A:LEU357 5.0 20.2 1.0

A.Nguyen, A.Heine, G.Klebe. Mutation Study on Trna-Guanine Transglycosylase Within 19F uc(Nmr) Experiments For Conformational Change Analysis To Be Published.