Fluorine in PDB 6ygo: Tgt W95F Mutant Labelled Mit 5F-Trp Crystallised at pH 8.5

All present enzymatic activity of Tgt W95F Mutant Labelled Mit 5F-Trp Crystallised at pH 8.5:
2.4.2.29;

The structure of Tgt W95F Mutant Labelled Mit 5F-Trp Crystallised at pH 8.5, PDB code: 6ygo 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)	43.49 / 1.26
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.839, 64.927, 70.749, 90.00, 96.03, 90.00
R / Rfree (%)	12.2 / 14.5

The structure of Tgt W95F Mutant Labelled Mit 5F-Trp Crystallised at pH 8.5 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Tgt W95F Mutant Labelled Mit 5F-Trp Crystallised at pH 8.5 (pdb code 6ygo). 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 W95F Mutant Labelled Mit 5F-Trp Crystallised at pH 8.5, PDB code: 6ygo:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Tgt W95F Mutant Labelled Mit 5F-Trp Crystallised at pH 8.5


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tgt W95F Mutant Labelled Mit 5F-Trp Crystallised at pH 8.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F178 b:22.9 occ:1.00 F A:FTR178 0.0 22.9 1.0 CZ3 A:FTR178 1.4 19.2 1.0 CE3 A:FTR178 2.4 17.7 1.0 CH2 A:FTR178 2.4 18.9 1.0 HH2 A:FTR178 2.5 22.7 1.0 HE3 A:FTR178 2.6 21.2 1.0 HE2 A:PHE155 3.1 22.0 1.0 HB2 A:GLU157 3.2 40.9 1.0 O A:ASP156 3.3 21.0 1.0 C A:ASP156 3.4 20.6 1.0 CE2 A:PHE155 3.4 18.3 1.0 HA A:ASP156 3.5 20.6 1.0 CD2 A:FTR178 3.6 16.0 1.0 CZ2 A:FTR178 3.6 17.9 1.0 N A:GLU157 3.7 24.6 1.0 CD2 A:PHE155 3.9 16.4 1.0 HA A:GLU157 3.9 35.1 1.0 CA A:ASP156 4.0 17.2 1.0 HD2 A:PHE155 4.0 19.7 1.0 CZ A:PHE155 4.0 19.2 1.0 CB A:GLU157 4.0 34.1 1.0 H A:GLU157 4.1 29.5 1.0 CA A:GLU157 4.1 29.3 1.0 CE2 A:FTR178 4.1 16.4 1.0 HZ A:PHE155 4.1 23.1 1.0 HZ2 A:FTR178 4.4 21.4 1.0 HB3 A:GLU157 4.4 40.9 1.0 N A:ASP156 4.4 15.3 1.0 HD3 A:ARG174 4.6 25.2 1.0 H A:ASP156 4.7 18.4 1.0 HG2 A:ARG174 4.8 22.6 1.0 CG A:PHE155 4.8 15.2 1.0 CE1 A:PHE155 4.9 18.5 1.0 C A:PHE155 4.9 14.0 1.0 CG A:FTR178 4.9 15.1 1.0 O A:PHE155 5.0 14.9 1.0

Fluorine binding site 2 out of 3 in the Tgt W95F Mutant Labelled Mit 5F-Trp Crystallised at pH 8.5


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Tgt W95F Mutant Labelled Mit 5F-Trp Crystallised at pH 8.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F296 b:27.2 occ:1.00 F A:FTR296 0.0 27.2 1.0 CZ3 A:FTR296 1.4 23.4 1.0 CE3 A:FTR296 2.4 20.0 1.0 CH2 A:FTR296 2.4 23.3 1.0 HH2 A:FTR296 2.5 28.0 1.0 HD13 A:LEU357 2.5 18.8 1.0 HE3 A:FTR296 2.6 23.9 1.0 HD1 A:PHE377 2.7 22.9 1.0 HE1 A:PHE377 2.9 24.9 1.0 HZ A:PHE373 3.1 22.1 1.0 HD12 A:LEU357 3.2 18.8 1.0 HD2 A:LYS360 3.3 26.1 1.0 CD1 A:PHE377 3.3 19.0 1.0 CD1 A:LEU357 3.3 15.7 1.0 CE1 A:PHE377 3.4 20.8 1.0 HA A:LEU357 3.4 14.1 1.0 HB2 A:LEU357 3.6 14.8 1.0 CD2 A:FTR296 3.6 17.6 1.0 CZ2 A:FTR296 3.6 22.3 1.0 HD11 A:LEU357 3.9 18.8 1.0 CZ A:PHE373 3.9 18.4 1.0 CD A:LYS360 4.1 21.8 1.0 CE2 A:FTR296 4.1 19.2 1.0 HD3 A:LYS360 4.1 26.1 1.0 CB A:LEU357 4.1 12.3 1.0 HZ A:PHE353 4.1 23.4 1.0 HE1 A:PHE373 4.1 22.7 1.0 CA A:LEU357 4.2 11.8 1.0 HE3 A:LYS360 4.2 29.8 1.0 CG A:LEU357 4.3 13.2 1.0 C1 A:GOL402 4.3 28.1 0.8 HZ2 A:FTR296 4.4 26.8 1.0 CG A:PHE377 4.5 16.8 1.0 CE1 A:PHE373 4.5 18.9 1.0 HB2 A:PHE377 4.5 19.4 1.0 CZ A:PHE353 4.5 19.5 1.0 HB2 A:LYS360 4.6 18.4 1.0 CZ A:PHE377 4.6 20.3 1.0 HD22 A:LEU357 4.7 17.8 1.0 CE A:LYS360 4.7 24.9 1.0 O A:HOH562 4.8 17.6 1.0 HA A:FTR296 4.9 18.1 1.0 N A:LEU357 4.9 11.9 1.0 CG A:FTR296 4.9 15.8 1.0 CE2 A:PHE373 5.0 17.8 1.0 HE2 A:PHE373 5.0 21.3 1.0 HG A:LEU357 5.0 15.9 1.0

Fluorine binding site 3 out of 3 in the Tgt W95F Mutant Labelled Mit 5F-Trp Crystallised at pH 8.5


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Tgt W95F Mutant Labelled Mit 5F-Trp Crystallised at pH 8.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F326 b:15.5 occ:1.00 F A:FTR326 0.0 15.5 1.0 CZ3 A:FTR326 1.4 13.2 1.0 CH2 A:FTR326 2.4 13.9 1.0 CE3 A:FTR326 2.4 12.3 1.0 HH2 A:FTR326 2.5 16.7 1.0 HE3 A:FTR326 2.6 14.7 1.0 HA A:VAL322 2.7 14.8 1.0 HD2 A:LYS325 2.9 34.7 1.0 HD22 A:LEU345 2.9 15.7 1.0 HG22 A:VAL322 3.0 15.5 1.0 HD21 A:LEU345 3.3 15.7 1.0 HB2 A:LYS325 3.5 22.4 1.0 CD2 A:LEU345 3.5 13.1 1.0 CA A:VAL322 3.5 12.4 1.0 O A:ALA321 3.6 14.3 1.0 CD2 A:FTR326 3.6 12.1 1.0 CZ2 A:FTR326 3.6 13.5 1.0 N A:VAL322 3.8 12.2 1.0 CD A:LYS325 3.8 28.9 1.0 C A:ALA321 3.8 12.9 1.0 O A:HOH835 3.8 21.0 1.0 CG2 A:VAL322 3.9 12.9 1.0 HD23 A:LEU345 3.9 15.7 1.0 HD3 A:LYS325 3.9 34.7 1.0 HG13 A:VAL322 4.0 15.1 1.0 HB1 A:ALA321 4.0 17.6 1.0 CE2 A:FTR326 4.1 13.2 1.0 HB3 A:ALA321 4.1 17.6 1.0 HG23 A:VAL322 4.2 15.5 1.0 CB A:VAL322 4.2 11.9 1.0 H A:VAL322 4.2 14.6 1.0 CB A:LYS325 4.4 18.6 1.0 HZ2 A:FTR326 4.4 16.2 1.0 CB A:ALA321 4.4 14.7 1.0 HE3 A:LYS325 4.5 39.0 1.0 HG21 A:VAL322 4.6 15.5 1.0 HD13 A:LEU345 4.6 15.5 1.0 HB3 A:LYS325 4.6 22.4 1.0 C A:VAL322 4.6 12.9 1.0 CG1 A:VAL322 4.6 12.6 1.0 CG A:LYS325 4.6 23.9 1.0 CE A:LYS325 4.7 32.5 1.0 O A:VAL322 4.8 13.9 1.0 OE1 A:GLU348 4.8 12.9 1.0 CA A:ALA321 4.8 13.4 1.0 CG A:LEU345 4.8 11.8 1.0 HD11 A:LEU345 4.9 15.5 1.0 HG3 A:LYS325 4.9 28.7 1.0 CG A:FTR326 5.0 12.0 1.0 CD1 A:LEU345 5.0 12.9 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.