Fluorine in PDB 6ygm: Tgt W95F Mutant Labelled Mit 5F-Trp Crystallised at pH 5.5

All present enzymatic activity of Tgt W95F Mutant Labelled Mit 5F-Trp Crystallised at pH 5.5:
2.4.2.29;

The structure of Tgt W95F Mutant Labelled Mit 5F-Trp Crystallised at pH 5.5, PDB code: 6ygm 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)	42.17 / 1.23
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	84.536, 64.970, 71.251, 90.00, 94.00, 90.00
R / Rfree (%)	13.6 / 16

The structure of Tgt W95F Mutant Labelled Mit 5F-Trp Crystallised at pH 5.5 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 5.5 (pdb code 6ygm). 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 5.5, PDB code: 6ygm:
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 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 W95F Mutant Labelled Mit 5F-Trp Crystallised at pH 5.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F178 b:21.9 occ:1.00 F A:FTR178 0.0 21.9 1.0 CZ3 A:FTR178 1.4 18.9 1.0 CE3 A:FTR178 2.3 17.0 1.0 CH2 A:FTR178 2.4 18.5 1.0 HE3 A:FTR178 2.5 20.4 1.0 HH2 A:FTR178 2.6 22.2 1.0 HB2 A:GLU157 3.1 29.5 1.0 HE2 A:PHE155 3.2 22.2 1.0 C A:ASP156 3.3 18.5 1.0 HA A:ASP156 3.4 19.2 1.0 O A:ASP156 3.4 18.7 1.0 CE2 A:PHE155 3.5 18.5 1.0 N A:GLU157 3.6 19.8 1.0 CD2 A:FTR178 3.6 14.6 1.0 CZ2 A:FTR178 3.6 16.6 1.0 CA A:ASP156 3.8 16.0 1.0 H A:GLU157 3.9 23.7 1.0 CB A:GLU157 3.9 24.6 1.0 HA A:GLU157 3.9 25.6 1.0 CD2 A:PHE155 4.0 16.8 1.0 CZ A:PHE155 4.0 19.5 1.0 CA A:GLU157 4.0 21.3 1.0 HD2 A:PHE155 4.1 20.2 1.0 HZ A:PHE155 4.1 23.4 1.0 CE2 A:FTR178 4.1 15.2 1.0 O A:HOH665 4.2 31.9 1.0 HB3 A:GLU157 4.2 29.5 1.0 N A:ASP156 4.4 14.0 1.0 HZ2 A:FTR178 4.4 19.9 1.0 O A:HOH697 4.5 38.4 1.0 H A:ASP156 4.7 16.8 1.0 HD3 A:ARG174 4.7 25.8 1.0 HG2 A:ARG174 4.8 23.1 1.0 CE1 A:PHE155 4.9 19.5 1.0 CG A:PHE155 4.9 15.4 1.0 C A:PHE155 4.9 13.2 1.0 O A:PHE155 4.9 14.1 1.0 CG A:FTR178 4.9 13.9 1.0

Fluorine binding site 2 out of 3 in the Tgt W95F 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 W95F Mutant Labelled Mit 5F-Trp Crystallised at pH 5.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F296 b:29.7 occ:1.00 F A:FTR296 0.0 29.7 1.0 CZ3 A:FTR296 1.4 26.5 1.0 CE3 A:FTR296 2.4 23.3 1.0 CH2 A:FTR296 2.4 26.0 1.0 HD1 A:PHE377 2.5 25.7 1.0 HH2 A:FTR296 2.5 31.1 1.0 HE3 A:FTR296 2.6 28.0 1.0 HZ A:PHE373 2.7 27.4 1.0 HD13 A:LEU357 2.7 21.7 1.0 HD12 A:LEU357 3.1 21.7 1.0 CD1 A:PHE377 3.2 21.4 1.0 CD1 A:LEU357 3.3 18.1 1.0 HE1 A:PHE377 3.4 27.2 1.0 HE1 A:PHE373 3.4 27.7 1.0 CZ A:PHE373 3.4 22.8 1.0 CD2 A:FTR296 3.6 21.2 1.0 CZ2 A:FTR296 3.6 25.5 1.0 CE1 A:PHE377 3.7 22.7 1.0 HD11 A:LEU357 3.8 21.7 1.0 HA A:LEU357 3.8 16.4 1.0 CE1 A:PHE373 3.8 23.1 1.0 HB2 A:PHE377 4.0 23.4 1.0 CE2 A:FTR296 4.1 22.9 1.0 HB2 A:LEU357 4.2 18.1 1.0 CG A:PHE377 4.3 19.7 1.0 HZ2 A:FTR296 4.4 30.6 1.0 HB2 A:LYS360 4.5 20.0 1.0 CE2 A:PHE373 4.6 21.4 1.0 CG A:LEU357 4.6 16.4 1.0 O A:HOH621 4.6 19.6 1.0 HZ A:PHE353 4.6 26.0 1.0 O A:HOH773 4.6 36.5 1.0 CA A:LEU357 4.6 13.7 1.0 CB A:PHE377 4.6 19.5 1.0 CB A:LEU357 4.7 15.1 1.0 HE2 A:PHE373 4.7 25.6 1.0 CZ A:PHE377 4.9 22.1 1.0 CG A:FTR296 5.0 19.6 1.0 HA A:PHE377 5.0 24.1 1.0 HA A:FTR296 5.0 21.7 1.0 HB3 A:LYS360 5.0 20.0 1.0

Fluorine binding site 3 out of 3 in the Tgt W95F 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 W95F Mutant Labelled Mit 5F-Trp Crystallised at pH 5.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F326 b:26.6 occ:1.00 F A:FTR326 0.0 26.6 1.0 CZ3 A:FTR326 1.4 25.1 1.0 CE3 A:FTR326 2.4 23.3 1.0 CH2 A:FTR326 2.4 25.3 1.0 HH2 A:FTR326 2.5 30.4 1.0 HE3 A:FTR326 2.6 28.0 1.0 HA A:VAL322 2.8 23.2 1.0 HD22 A:LEU345 2.9 26.0 1.0 HG22 A:VAL322 3.1 23.7 1.0 HD21 A:LEU345 3.1 26.0 1.0 CD2 A:LEU345 3.4 21.6 1.0 CD2 A:FTR326 3.6 22.2 1.0 CZ2 A:FTR326 3.6 24.9 1.0 CA A:VAL322 3.7 19.3 1.0 HD23 A:LEU345 3.8 26.0 1.0 HB3 A:LYS325 3.8 30.8 1.0 HG13 A:VAL322 3.9 22.2 1.0 CG2 A:VAL322 3.9 19.7 1.0 O A:ALA321 4.0 23.7 1.0 N A:VAL322 4.1 20.3 1.0 CE2 A:FTR326 4.1 23.2 1.0 C A:ALA321 4.2 22.5 1.0 CB A:VAL322 4.3 18.9 1.0 HG23 A:VAL322 4.3 23.7 1.0 HZ2 A:FTR326 4.4 29.9 1.0 HB1 A:ALA321 4.4 29.8 1.0 HD13 A:LEU345 4.4 25.6 1.0 HB3 A:ALA321 4.5 29.8 1.0 H A:VAL322 4.5 24.3 1.0 HG21 A:VAL322 4.6 23.7 1.0 CG1 A:VAL322 4.6 18.5 1.0 CB A:LYS325 4.7 25.6 1.0 CG A:LEU345 4.7 20.5 1.0 HD11 A:LEU345 4.7 25.6 1.0 HB2 A:LYS325 4.7 30.8 1.0 C A:VAL322 4.8 19.1 1.0 CD1 A:LEU345 4.8 21.3 1.0 CB A:ALA321 4.9 24.8 1.0 O A:VAL322 4.9 20.6 1.0 CG A:FTR326 4.9 20.3 1.0 O A:HOH679 4.9 49.1 1.0 HB3 A:FTR326 5.0 23.1 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.