Fluorine in PDB 6ygp: Tgt Wt Labelled Mit 5F-Trp Crystallised at pH 5.5

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

The structure of Tgt Wt Labelled Mit 5F-Trp Crystallised at pH 5.5, PDB code: 6ygp 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)	45.15 / 1.33
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.822, 65.164, 70.547, 90.00, 96.09, 90.00
R / Rfree (%)	12.1 / 14.8

The structure of Tgt Wt 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 Wt Labelled Mit 5F-Trp Crystallised at pH 5.5 (pdb code 6ygp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Tgt Wt Labelled Mit 5F-Trp Crystallised at pH 5.5, PDB code: 6ygp:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Tgt Wt 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 Wt Labelled Mit 5F-Trp Crystallised at pH 5.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F95 b:16.1 occ:1.00 F A:FTR95 0.0 16.1 1.0 CZ3 A:FTR95 1.4 14.2 1.0 CH2 A:FTR95 2.3 12.5 1.0 CE3 A:FTR95 2.4 13.6 1.0 HH2 A:FTR95 2.5 15.0 1.0 HB2 A:ARG60 2.5 16.1 1.0 HE3 A:FTR95 2.5 16.3 1.0 HG12 A:VAL59 2.6 17.9 1.0 HB A:VAL59 2.7 16.3 1.0 H A:ARG60 2.8 14.6 1.0 N A:ARG60 2.9 12.2 1.0 HA A:ARG60 2.9 15.2 1.0 O A:PRO56 3.1 13.6 1.0 CA A:ARG60 3.2 12.7 1.0 CB A:ARG60 3.3 13.4 1.0 CG1 A:VAL59 3.3 14.9 1.0 CB A:VAL59 3.3 13.6 1.0 C A:VAL59 3.4 12.5 1.0 HG11 A:VAL59 3.6 17.9 1.0 CZ2 A:FTR95 3.6 11.7 1.0 CD2 A:FTR95 3.6 11.7 1.0 HB3 A:ARG60 3.8 16.1 1.0 HB3 A:ALA64 3.9 16.4 1.0 HD3 A:ARG60 3.9 18.1 1.0 CA A:VAL59 3.9 13.1 1.0 O A:VAL59 4.0 13.6 1.0 CE2 A:FTR95 4.1 11.5 1.0 HG13 A:VAL59 4.1 17.9 1.0 HA A:PRO56 4.2 17.1 1.0 C A:PRO56 4.2 13.2 1.0 C3 A:GOL403 4.3 28.6 1.0 HD2 A:ARG60 4.3 18.1 1.0 HZ2 A:FTR95 4.4 14.0 1.0 O A:ALA64 4.4 13.1 1.0 CG A:ARG60 4.4 14.2 1.0 CD A:ARG60 4.4 15.1 1.0 HB3 A:PRO56 4.4 19.4 1.0 C1 A:GOL403 4.5 29.6 1.0 HG23 A:ILE67 4.5 14.9 1.0 HD2 A:ARG97 4.5 20.0 1.0 CA A:PRO56 4.6 14.2 1.0 N A:VAL59 4.6 12.9 1.0 H A:VAL59 4.6 15.5 1.0 CG2 A:VAL59 4.6 14.7 1.0 C A:ARG60 4.7 13.2 1.0 HG21 A:ILE67 4.7 14.9 1.0 HA A:VAL59 4.7 15.7 1.0 HG21 A:VAL59 4.7 17.6 1.0 HG2 A:ARG60 4.7 17.0 1.0 CB A:ALA64 4.8 13.7 1.0 HB1 A:ALA64 4.9 16.4 1.0 CG A:FTR95 5.0 12.3 1.0 CB A:PRO56 5.0 16.1 1.0 HG23 A:VAL59 5.0 17.6 1.0 CG2 A:ILE67 5.0 12.4 1.0

Fluorine binding site 2 out of 4 in the Tgt Wt 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 Wt Labelled Mit 5F-Trp Crystallised at pH 5.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F178 b:25.1 occ:1.00 F A:FTR178 0.0 25.1 1.0 CZ3 A:FTR178 1.4 22.3 1.0 CE3 A:FTR178 2.4 20.0 1.0 CH2 A:FTR178 2.4 21.7 1.0 HH2 A:FTR178 2.5 26.1 1.0 HE3 A:FTR178 2.6 24.0 1.0 HE2 A:PHE155 3.1 25.4 1.0 HG3 A:GLU157 3.2 55.2 1.0 HB2 A:GLU157 3.2 52.2 1.0 C A:ASP156 3.2 26.9 1.0 O A:ASP156 3.3 26.7 1.0 O A:HOH652 3.3 30.0 0.5 N A:GLU157 3.4 32.4 1.0 HA A:GLU157 3.4 48.1 1.0 CE2 A:PHE155 3.4 21.2 1.0 HA A:ASP156 3.6 27.2 1.0 CD2 A:FTR178 3.6 17.8 1.0 CA A:GLU157 3.6 40.1 1.0 CZ2 A:FTR178 3.6 20.2 1.0 CB A:GLU157 3.7 43.5 1.0 O A:HOH652 3.7 32.1 0.5 H A:GLU157 3.8 38.9 1.0 CG A:GLU157 3.8 46.0 1.0 CA A:ASP156 3.9 22.7 1.0 CD2 A:PHE155 4.0 19.5 1.0 HD2 A:PHE155 4.0 23.4 1.0 CZ A:PHE155 4.0 21.5 1.0 CE2 A:FTR178 4.1 17.8 1.0 HZ A:PHE155 4.2 25.8 1.0 OE2 A:GLU157 4.4 49.0 1.0 HZ2 A:FTR178 4.4 24.3 1.0 N A:ASP156 4.4 18.6 1.0 CD A:GLU157 4.4 47.8 1.0 HB3 A:GLU157 4.6 52.2 1.0 HD3 A:ARG174 4.6 28.2 1.0 HG2 A:GLU157 4.7 55.2 1.0 H A:ASP156 4.7 22.4 1.0 HG2 A:ARG174 4.8 24.4 1.0 CG A:PHE155 4.9 18.3 1.0 CE1 A:PHE155 4.9 22.2 1.0 C A:PHE155 5.0 16.3 1.0 CG A:FTR178 5.0 16.2 1.0

Fluorine binding site 3 out of 4 in the Tgt Wt 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 Wt Labelled Mit 5F-Trp Crystallised at pH 5.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F296 b:27.9 occ:1.00 F A:FTR296 0.0 27.9 1.0 CZ3 A:FTR296 1.3 24.7 1.0 CE3 A:FTR296 2.4 20.9 1.0 CH2 A:FTR296 2.4 24.8 1.0 HD13 A:LEU357 2.5 19.5 1.0 HH2 A:FTR296 2.5 29.8 1.0 HE3 A:FTR296 2.6 25.1 1.0 HD1 A:PHE377 2.8 23.3 1.0 HE1 A:PHE377 2.8 25.1 1.0 HD12 A:LEU357 3.2 19.5 1.0 HZ A:PHE373 3.2 23.5 1.0 CD1 A:LEU357 3.2 16.3 1.0 HD2 A:LYS360 3.3 27.2 1.0 CD1 A:PHE377 3.3 19.4 1.0 HA A:LEU357 3.3 15.7 1.0 CE1 A:PHE377 3.3 20.9 1.0 HB2 A:LEU357 3.4 16.2 1.0 CD2 A:FTR296 3.6 18.8 1.0 CZ2 A:FTR296 3.6 23.7 1.0 HD11 A:LEU357 3.9 19.5 1.0 HZ A:PHE353 4.0 24.9 1.0 CB A:LEU357 4.0 13.5 1.0 CZ A:PHE373 4.0 19.6 1.0 CD A:LYS360 4.1 22.6 1.0 CE2 A:FTR296 4.1 20.9 1.0 CA A:LEU357 4.1 13.1 1.0 HD3 A:LYS360 4.1 27.2 1.0 HE3 A:LYS360 4.2 31.3 1.0 CG A:LEU357 4.2 14.4 1.0 HE1 A:PHE373 4.3 23.8 1.0 CZ A:PHE353 4.4 20.8 1.0 HZ2 A:FTR296 4.4 28.4 1.0 C1 A:GOL401 4.5 35.9 1.0 CG A:PHE377 4.5 17.7 1.0 CZ A:PHE377 4.6 21.2 1.0 HD22 A:LEU357 4.6 19.8 1.0 CE1 A:PHE373 4.6 19.8 1.0 HB2 A:LYS360 4.6 18.8 1.0 HB2 A:PHE377 4.7 20.7 1.0 CE A:LYS360 4.7 26.0 1.0 O A:HOH598 4.8 19.2 1.0 N A:LEU357 4.8 12.9 1.0 HA A:FTR296 4.8 20.1 1.0 HE1 A:PHE353 4.9 25.1 1.0 CE1 A:PHE353 4.9 20.9 1.0 HB3 A:LEU357 4.9 16.2 1.0 HG A:LEU357 4.9 17.3 1.0 CE2 A:PHE353 4.9 19.8 1.0 CG A:FTR296 4.9 17.5 1.0 HZ A:PHE377 5.0 25.5 1.0 HE2 A:PHE353 5.0 23.8 1.0 CD2 A:LEU357 5.0 16.5 1.0

Fluorine binding site 4 out of 4 in the Tgt Wt 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 4 of Tgt Wt Labelled Mit 5F-Trp Crystallised at pH 5.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F326 b:16.0 occ:1.00 F A:FTR326 0.0 16.0 1.0 CZ3 A:FTR326 1.4 14.5 1.0 CH2 A:FTR326 2.4 14.9 1.0 CE3 A:FTR326 2.4 13.5 1.0 HH2 A:FTR326 2.5 17.9 1.0 HE3 A:FTR326 2.6 16.2 1.0 HA A:VAL322 2.6 15.8 1.0 HD22 A:LEU345 2.9 17.2 1.0 HD2 A:LYS325 3.0 32.0 1.0 HG22 A:VAL322 3.0 16.7 1.0 HD21 A:LEU345 3.3 17.2 1.0 HB2 A:LYS325 3.4 22.8 1.0 CA A:VAL322 3.5 13.2 1.0 CD2 A:LEU345 3.5 14.3 1.0 O A:ALA321 3.6 15.6 1.0 CD2 A:FTR326 3.6 13.2 1.0 CZ2 A:FTR326 3.6 14.7 1.0 N A:VAL322 3.7 13.4 1.0 C A:ALA321 3.8 14.1 1.0 CG2 A:VAL322 3.9 13.9 1.0 HD23 A:LEU345 3.9 17.2 1.0 O A:HOH858 3.9 23.5 1.0 CD A:LYS325 4.0 26.7 1.0 HB1 A:ALA321 4.0 19.8 1.0 HG13 A:VAL322 4.0 16.6 1.0 CE2 A:FTR326 4.1 13.6 1.0 HB3 A:ALA321 4.1 19.8 1.0 HG23 A:VAL322 4.1 16.7 1.0 CB A:VAL322 4.2 13.1 1.0 H A:VAL322 4.2 16.1 1.0 CB A:LYS325 4.3 19.0 1.0 HD3 A:LYS325 4.3 32.0 1.0 HZ2 A:FTR326 4.4 17.6 1.0 CB A:ALA321 4.4 16.5 1.0 HB3 A:LYS325 4.5 22.8 1.0 C A:VAL322 4.6 14.0 1.0 HG21 A:VAL322 4.6 16.7 1.0 HD13 A:LEU345 4.6 17.1 1.0 CG1 A:VAL322 4.6 13.9 1.0 CG A:LYS325 4.7 23.4 1.0 O A:VAL322 4.7 14.3 1.0 CE A:LYS325 4.7 29.3 1.0 CA A:ALA321 4.8 15.4 1.0 OE1 A:GLU348 4.8 14.5 1.0 CG A:LEU345 4.8 13.2 1.0 HD11 A:LEU345 4.8 17.1 1.0 CG A:FTR326 5.0 13.1 1.0 CD1 A:LEU345 5.0 14.2 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.