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Fluorine in PDB 6ygz: Trna Guanine Transglycosylase (Tgt) Labelled with 5-Fluoro-Tryptophan in Co-Crystallized Complex with 6-Amino-4-(2-Phenylethyl)-1,7- Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One

Enzymatic activity of Trna Guanine Transglycosylase (Tgt) Labelled with 5-Fluoro-Tryptophan in Co-Crystallized Complex with 6-Amino-4-(2-Phenylethyl)-1,7- Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One

All present enzymatic activity of Trna Guanine Transglycosylase (Tgt) Labelled with 5-Fluoro-Tryptophan in Co-Crystallized Complex with 6-Amino-4-(2-Phenylethyl)-1,7- Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One:
2.4.2.29;

Protein crystallography data

The structure of Trna Guanine Transglycosylase (Tgt) Labelled with 5-Fluoro-Tryptophan in Co-Crystallized Complex with 6-Amino-4-(2-Phenylethyl)-1,7- Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One, PDB code: 6ygz 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) 35.56 / 1.86
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 84.800, 64.904, 71.299, 90.00, 94.14, 90.00
R / Rfree (%) 21.3 / 24.8

Other elements in 6ygz:

The structure of Trna Guanine Transglycosylase (Tgt) Labelled with 5-Fluoro-Tryptophan in Co-Crystallized Complex with 6-Amino-4-(2-Phenylethyl)-1,7- Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Trna Guanine Transglycosylase (Tgt) Labelled with 5-Fluoro-Tryptophan in Co-Crystallized Complex with 6-Amino-4-(2-Phenylethyl)-1,7- Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One (pdb code 6ygz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Trna Guanine Transglycosylase (Tgt) Labelled with 5-Fluoro-Tryptophan in Co-Crystallized Complex with 6-Amino-4-(2-Phenylethyl)-1,7- Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One, PDB code: 6ygz:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6ygz

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Fluorine binding site 1 out of 4 in the Trna Guanine Transglycosylase (Tgt) Labelled with 5-Fluoro-Tryptophan in Co-Crystallized Complex with 6-Amino-4-(2-Phenylethyl)-1,7- Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Trna Guanine Transglycosylase (Tgt) Labelled with 5-Fluoro-Tryptophan in Co-Crystallized Complex with 6-Amino-4-(2-Phenylethyl)-1,7- Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F95

b:30.4
occ:1.00
 F A:FTR95 0.0 30.4 1.0
CZ3 A:FTR95 1.4 28.6 1.0
CH2 A:FTR95 2.4 24.2 1.0
CE3 A:FTR95 2.4 28.2 1.0
CZ2 A:FTR95 3.7 25.3 1.0
CD2 A:FTR95 3.7 27.5 1.0
CE2 A:FTR95 4.1 25.5 1.0
O A:HOH587 4.8 42.7 1.0
O A:ALA64 4.8 25.4 1.0
CG2 A:ILE67 4.9 25.7 1.0
NH1 A:ARG97 5.0 45.9 1.0

Fluorine binding site 2 out of 4 in 6ygz

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Fluorine binding site 2 out of 4 in the Trna Guanine Transglycosylase (Tgt) Labelled with 5-Fluoro-Tryptophan in Co-Crystallized Complex with 6-Amino-4-(2-Phenylethyl)-1,7- Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Trna Guanine Transglycosylase (Tgt) Labelled with 5-Fluoro-Tryptophan in Co-Crystallized Complex with 6-Amino-4-(2-Phenylethyl)-1,7- Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F178

b:26.9
occ:1.00
 F A:FTR178 0.0 26.9 1.0
CZ3 A:FTR178 1.4 26.0 1.0
CE3 A:FTR178 2.4 26.8 1.0
CH2 A:FTR178 2.4 23.6 1.0
O A:ASP156 3.0 21.9 1.0
C A:ASP156 3.3 23.9 1.0
CB A:GLU157 3.4 30.6 1.0
N A:GLU157 3.5 26.4 1.0
CE2 A:PHE155 3.6 24.0 1.0
CA A:GLU157 3.6 28.0 1.0
CD2 A:FTR178 3.6 26.1 1.0
CZ2 A:FTR178 3.7 24.4 1.0
CZ A:PHE155 3.9 25.9 1.0
CE2 A:FTR178 4.1 25.9 1.0
CD2 A:PHE155 4.1 20.5 1.0
CG A:GLU157 4.3 35.5 1.0
CA A:ASP156 4.3 20.3 1.0
OE2 A:GLU157 4.4 38.5 1.0
CG1 A:VAL122 4.4 41.3 1.0
N A:ASP156 4.6 19.9 1.0
CE1 A:PHE155 4.8 21.3 1.0
CD A:GLU157 4.8 39.2 1.0
CG A:FTR178 4.9 25.3 1.0
CG A:PHE155 5.0 21.1 1.0
O A:PHE155 5.0 22.0 1.0

Fluorine binding site 3 out of 4 in 6ygz

Go back to Fluorine Binding Sites List in 6ygz
Fluorine binding site 3 out of 4 in the Trna Guanine Transglycosylase (Tgt) Labelled with 5-Fluoro-Tryptophan in Co-Crystallized Complex with 6-Amino-4-(2-Phenylethyl)-1,7- Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Trna Guanine Transglycosylase (Tgt) Labelled with 5-Fluoro-Tryptophan in Co-Crystallized Complex with 6-Amino-4-(2-Phenylethyl)-1,7- Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F296

b:39.3
occ:1.00
 F A:FTR296 0.0 39.3 1.0
CZ3 A:FTR296 1.4 38.8 1.0
CH2 A:FTR296 2.4 37.5 1.0
CE3 A:FTR296 2.4 35.3 1.0
CD1 A:LEU357 3.1 22.7 1.0
CD1 A:PHE377 3.4 26.8 1.0
CD2 A:FTR296 3.6 36.3 1.0
CZ2 A:FTR296 3.6 38.2 1.0
CZ A:PHE373 3.6 29.7 1.0
CE1 A:PHE377 3.8 26.7 1.0
CE2 A:FTR296 4.1 37.0 1.0
CE1 A:PHE373 4.1 26.6 1.0
CG A:LEU357 4.4 22.1 1.0
CA A:LEU357 4.4 22.1 1.0
CB A:LEU357 4.5 23.0 1.0
CG A:PHE377 4.5 24.7 1.0
O A:HOH564 4.7 22.4 1.0
CE2 A:PHE373 4.7 25.9 1.0
CZ A:PHE353 4.8 27.9 1.0
CB A:PHE377 4.8 25.5 1.0
CG A:FTR296 5.0 34.9 1.0

Fluorine binding site 4 out of 4 in 6ygz

Go back to Fluorine Binding Sites List in 6ygz
Fluorine binding site 4 out of 4 in the Trna Guanine Transglycosylase (Tgt) Labelled with 5-Fluoro-Tryptophan in Co-Crystallized Complex with 6-Amino-4-(2-Phenylethyl)-1,7- Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Trna Guanine Transglycosylase (Tgt) Labelled with 5-Fluoro-Tryptophan in Co-Crystallized Complex with 6-Amino-4-(2-Phenylethyl)-1,7- Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F326

b:35.8
occ:1.00
 F A:FTR326 0.0 35.8 1.0
CZ3 A:FTR326 1.4 37.5 1.0
CH2 A:FTR326 2.4 38.1 1.0
CE3 A:FTR326 2.4 33.7 1.0
CD2 A:LEU345 3.4 31.8 1.0
CD2 A:FTR326 3.6 36.8 1.0
CA A:VAL322 3.6 34.9 1.0
CZ2 A:FTR326 3.7 39.0 1.0
N A:VAL322 4.0 35.2 1.0
O A:ALA321 4.1 31.2 1.0
CE2 A:FTR326 4.1 37.6 1.0
C A:ALA321 4.2 35.7 1.0
CB A:VAL322 4.2 37.5 1.0
CG A:LEU345 4.6 29.6 1.0
CD1 A:LEU345 4.6 30.1 1.0
CB A:LYS325 4.7 38.6 1.0
C A:VAL322 4.8 32.7 1.0
O A:VAL322 4.8 27.6 1.0
CB A:ALA321 4.8 37.6 1.0
CG A:FTR326 5.0 38.0 1.0

Reference:

A.Nguyen, A.Heine, G.Klebe. Co-Crystallization, 19F uc(Nmr) and Nanoesi-Ms Reveal Dimer Disturbing Inhibitors and Conformational Changes at Dimer Contacts To Be Published.
Page generated: Fri Aug 2 04:35:05 2024

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