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Fluorine in PDB 6ygy: Trna-Guanine Transglycosylase (Tgt) Labeled with 5-Fluorotryptophan in Co-Crystallized Complex with 6-Amino-4-[2-(4-Methylphenyl)Ethyl]-1,7- Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One

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

All present enzymatic activity of Trna-Guanine Transglycosylase (Tgt) Labeled with 5-Fluorotryptophan in Co-Crystallized Complex with 6-Amino-4-[2-(4-Methylphenyl)Ethyl]-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) Labeled with 5-Fluorotryptophan in Co-Crystallized Complex with 6-Amino-4-[2-(4-Methylphenyl)Ethyl]-1,7- Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One, PDB code: 6ygy 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) 37.77 / 1.52
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 85.224, 65.050, 71.561, 90.00, 94.28, 90.00
R / Rfree (%) 14.5 / 18.2

Other elements in 6ygy:

The structure of Trna-Guanine Transglycosylase (Tgt) Labeled with 5-Fluorotryptophan in Co-Crystallized Complex with 6-Amino-4-[2-(4-Methylphenyl)Ethyl]-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) Labeled with 5-Fluorotryptophan in Co-Crystallized Complex with 6-Amino-4-[2-(4-Methylphenyl)Ethyl]-1,7- Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One (pdb code 6ygy). 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) Labeled with 5-Fluorotryptophan in Co-Crystallized Complex with 6-Amino-4-[2-(4-Methylphenyl)Ethyl]-1,7- Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One, PDB code: 6ygy:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6ygy

Go back to Fluorine Binding Sites List in 6ygy
Fluorine binding site 1 out of 4 in the Trna-Guanine Transglycosylase (Tgt) Labeled with 5-Fluorotryptophan in Co-Crystallized Complex with 6-Amino-4-[2-(4-Methylphenyl)Ethyl]-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) Labeled with 5-Fluorotryptophan in Co-Crystallized Complex with 6-Amino-4-[2-(4-Methylphenyl)Ethyl]-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:31.0
occ:1.00
 F A:FTR95 0.0 31.0 1.0
CZ3 A:FTR95 1.3 27.1 1.0
CE3 A:FTR95 2.4 24.9 1.0
CH2 A:FTR95 2.4 25.0 1.0
HH2 A:FTR95 2.5 30.0 1.0
HE3 A:FTR95 2.6 29.9 1.0
CD2 A:FTR95 3.6 21.9 1.0
CZ2 A:FTR95 3.6 22.5 1.0
CE2 A:FTR95 4.1 22.0 1.0
HH21 A:ARG97 4.3 46.7 1.0
HZ2 A:FTR95 4.4 27.0 1.0
HD3 A:ARG97 4.5 38.9 1.0
HG23 A:ILE67 4.6 23.4 1.0
HG21 A:ILE67 4.7 23.4 1.0
NH2 A:ARG97 4.8 38.9 1.0
HB3 A:ALA64 4.8 29.1 1.0
O A:ALA64 4.8 23.4 1.0
HH22 A:ARG97 4.9 46.7 1.0
CG A:FTR95 5.0 21.9 1.0

Fluorine binding site 2 out of 4 in 6ygy

Go back to Fluorine Binding Sites List in 6ygy
Fluorine binding site 2 out of 4 in the Trna-Guanine Transglycosylase (Tgt) Labeled with 5-Fluorotryptophan in Co-Crystallized Complex with 6-Amino-4-[2-(4-Methylphenyl)Ethyl]-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) Labeled with 5-Fluorotryptophan in Co-Crystallized Complex with 6-Amino-4-[2-(4-Methylphenyl)Ethyl]-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:22.6
occ:1.00
 F A:FTR178 0.0 22.6 1.0
CZ3 A:FTR178 1.4 21.5 1.0
CE3 A:FTR178 2.4 19.6 1.0
CH2 A:FTR178 2.4 21.4 1.0
HH2 A:FTR178 2.5 25.7 1.0
HE3 A:FTR178 2.6 23.6 1.0
HB2 A:GLU157 2.6 28.6 1.0
O A:HOH685 3.1 24.9 1.0
O A:ASP156 3.1 19.4 1.0
HE2 A:PHE155 3.3 25.5 1.0
HA A:GLU157 3.3 26.4 1.0
C A:ASP156 3.3 19.1 1.0
O A:HOH675 3.4 44.4 1.0
CB A:GLU157 3.4 23.8 1.0
N A:GLU157 3.5 20.2 1.0
CE2 A:PHE155 3.5 21.3 1.0
CA A:GLU157 3.6 22.0 1.0
CD2 A:FTR178 3.6 18.7 1.0
CZ2 A:FTR178 3.6 20.6 1.0
H A:GLU157 3.9 24.2 1.0
CZ A:PHE155 3.9 21.6 1.0
HZ A:PHE155 4.0 25.9 1.0
HB3 A:GLU157 4.0 28.6 1.0
CD2 A:PHE155 4.1 18.4 1.0
CE2 A:FTR178 4.1 19.9 1.0
HA A:ASP156 4.2 20.4 1.0
HG3 A:GLU157 4.2 32.9 1.0
HD2 A:PHE155 4.2 22.1 1.0
CA A:ASP156 4.3 17.0 1.0
OE1 A:GLU157 4.3 30.5 1.0
CG A:GLU157 4.3 27.4 1.0
HZ2 A:FTR178 4.4 24.8 1.0
N A:ASP156 4.6 17.0 1.0
HG2 A:ARG174 4.7 30.6 1.0
CE1 A:PHE155 4.8 20.6 1.0
CD A:GLU157 4.8 29.1 1.0
H A:ASP156 4.9 20.4 1.0
HD3 A:ARG174 4.9 34.0 1.0
HA3 A:GLY105 4.9 28.2 1.0
CG A:PHE155 4.9 17.5 1.0
CG A:FTR178 4.9 18.8 1.0
O A:PHE155 5.0 19.0 1.0
C A:PHE155 5.0 16.7 1.0

Fluorine binding site 3 out of 4 in 6ygy

Go back to Fluorine Binding Sites List in 6ygy
Fluorine binding site 3 out of 4 in the Trna-Guanine Transglycosylase (Tgt) Labeled with 5-Fluorotryptophan in Co-Crystallized Complex with 6-Amino-4-[2-(4-Methylphenyl)Ethyl]-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) Labeled with 5-Fluorotryptophan in Co-Crystallized Complex with 6-Amino-4-[2-(4-Methylphenyl)Ethyl]-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:37.8
occ:1.00
 F A:FTR296 0.0 37.8 1.0
CZ3 A:FTR296 1.4 34.2 1.0
CE3 A:FTR296 2.4 29.1 1.0
CH2 A:FTR296 2.4 34.1 1.0
HH2 A:FTR296 2.6 40.9 1.0
HE3 A:FTR296 2.6 35.0 1.0
HD1 A:PHE377 2.6 32.6 1.0
HD13 A:LEU357 2.6 27.3 1.0
HZ A:PHE373 2.7 31.6 1.0
HD12 A:LEU357 3.0 27.3 1.0
CD1 A:LEU357 3.2 22.8 1.0
CD1 A:PHE377 3.3 27.2 1.0
HE1 A:PHE377 3.3 34.3 1.0
CZ A:PHE373 3.5 26.3 1.0
CE1 A:PHE377 3.6 28.6 1.0
HE1 A:PHE373 3.6 30.9 1.0
CD2 A:FTR296 3.6 27.4 1.0
CZ2 A:FTR296 3.7 32.5 1.0
HA A:LEU357 3.7 22.1 1.0
HD11 A:LEU357 3.7 27.3 1.0
CE1 A:PHE373 4.0 25.7 1.0
HB2 A:LEU357 4.0 24.8 1.0
CE2 A:FTR296 4.1 29.1 1.0
HB2 A:PHE377 4.2 30.1 1.0
HZ A:PHE353 4.4 32.9 1.0
CG A:PHE377 4.4 25.9 1.0
HZ2 A:FTR296 4.4 39.0 1.0
CD A:LYS360 4.4 29.5 1.0
CG A:LEU357 4.5 21.2 1.0
CB A:LEU357 4.5 20.6 1.0
CA A:LEU357 4.5 18.5 1.0
HB2 A:LYS360 4.6 25.8 1.0
CE2 A:PHE373 4.6 25.9 1.0
O A:HOH595 4.7 24.3 1.0
HE2 A:PHE373 4.7 31.1 1.0
O A:HOH777 4.7 38.4 1.0
CB A:PHE377 4.8 25.1 1.0
CZ A:PHE353 4.9 27.4 1.0
CZ A:PHE377 4.9 28.2 1.0
CG A:FTR296 5.0 24.4 1.0
HD22 A:LEU357 5.0 26.7 1.0
HA A:FTR296 5.0 26.9 1.0

Fluorine binding site 4 out of 4 in 6ygy

Go back to Fluorine Binding Sites List in 6ygy
Fluorine binding site 4 out of 4 in the Trna-Guanine Transglycosylase (Tgt) Labeled with 5-Fluorotryptophan in Co-Crystallized Complex with 6-Amino-4-[2-(4-Methylphenyl)Ethyl]-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) Labeled with 5-Fluorotryptophan in Co-Crystallized Complex with 6-Amino-4-[2-(4-Methylphenyl)Ethyl]-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:34.0
occ:1.00
 F A:FTR326 0.0 34.0 1.0
CZ3 A:FTR326 1.4 31.5 1.0
CE3 A:FTR326 2.4 30.3 1.0
CH2 A:FTR326 2.4 31.5 1.0
HH2 A:FTR326 2.5 37.8 1.0
HE3 A:FTR326 2.6 36.4 1.0
HD22 A:LEU345 2.7 35.5 1.0
HA A:VAL322 2.8 36.3 1.0
HG22 A:VAL322 3.0 33.5 1.0
HD21 A:LEU345 3.2 35.5 1.0
CD2 A:LEU345 3.4 29.6 1.0
CD2 A:FTR326 3.6 28.4 1.0
CZ2 A:FTR326 3.7 30.5 1.0
CA A:VAL322 3.7 30.2 1.0
HD23 A:LEU345 3.8 35.5 1.0
HB3 A:LYS325 3.8 41.0 1.0
O A:ALA321 3.9 35.2 1.0
CG2 A:VAL322 3.9 27.9 1.0
HG13 A:VAL322 4.0 34.2 1.0
N A:VAL322 4.1 32.1 1.0
CE2 A:FTR326 4.1 28.5 1.0
C A:ALA321 4.1 33.9 1.0
HG23 A:VAL322 4.2 33.5 1.0
CB A:VAL322 4.3 28.7 1.0
HZ2 A:FTR326 4.4 36.6 1.0
HD13 A:LEU345 4.4 35.6 1.0
HB1 A:ALA321 4.5 43.5 1.0
H A:VAL322 4.5 38.5 1.0
HB3 A:ALA321 4.6 43.5 1.0
HG21 A:VAL322 4.6 33.5 1.0
CG1 A:VAL322 4.6 28.5 1.0
CG A:LEU345 4.6 28.6 1.0
CB A:LYS325 4.7 34.2 1.0
HD11 A:LEU345 4.7 35.6 1.0
C A:VAL322 4.8 28.7 1.0
CD1 A:LEU345 4.8 29.7 1.0
HB2 A:LYS325 4.8 41.0 1.0
O A:VAL322 4.9 29.5 1.0
CB A:ALA321 4.9 36.3 1.0
CG A:FTR326 5.0 26.3 1.0
HB3 A:LEU345 5.0 32.9 1.0

Reference:

A.Nguyen, A.Heine, G.Klebe. Co-Crystallization, Nanoesi-Ms and 19F uc(Nmr) Reveal Dimer Disturbing Inhibitors and Conformational Changes at Dimer Contacts To Be Published.
Page generated: Tue Jul 15 17:44:38 2025

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