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Fluorine in PDB 6ygs: Trna-Guanine Transglycosylase (Tgt) in Co-Crystallized Complex with 6- Amino-2-(Methylamino)-4-(4-(Trifluoromethyl)Phenethyl)-3,7-Dihydro- 8H-Imidazo[4,5-G]Quinazolin-8-One

Enzymatic activity of Trna-Guanine Transglycosylase (Tgt) in Co-Crystallized Complex with 6- Amino-2-(Methylamino)-4-(4-(Trifluoromethyl)Phenethyl)-3,7-Dihydro- 8H-Imidazo[4,5-G]Quinazolin-8-One

All present enzymatic activity of Trna-Guanine Transglycosylase (Tgt) in Co-Crystallized Complex with 6- Amino-2-(Methylamino)-4-(4-(Trifluoromethyl)Phenethyl)-3,7-Dihydro- 8H-Imidazo[4,5-G]Quinazolin-8-One:
2.4.2.29;

Protein crystallography data

The structure of Trna-Guanine Transglycosylase (Tgt) in Co-Crystallized Complex with 6- Amino-2-(Methylamino)-4-(4-(Trifluoromethyl)Phenethyl)-3,7-Dihydro- 8H-Imidazo[4,5-G]Quinazolin-8-One, PDB code: 6ygs 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) 42.39 / 1.40
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 84.974, 64.822, 71.464, 90.00, 93.87, 90.00
R / Rfree (%) 13.5 / 16.4

Other elements in 6ygs:

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

Fluorine binding site 1 out of 6 in 6ygs

Go back to Fluorine Binding Sites List in 6ygs
Fluorine binding site 1 out of 6 in the Trna-Guanine Transglycosylase (Tgt) in Co-Crystallized Complex with 6- Amino-2-(Methylamino)-4-(4-(Trifluoromethyl)Phenethyl)-3,7-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) in Co-Crystallized Complex with 6- Amino-2-(Methylamino)-4-(4-(Trifluoromethyl)Phenethyl)-3,7-Dihydro- 8H-Imidazo[4,5-G]Quinazolin-8-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:20.5
occ:0.45
 F A:OQQ402 0.0 20.5 0.5
C15 A:OQQ402 1.3 20.0 0.5
F A:OQQ402 1.4 17.7 0.6
F1 A:OQQ402 1.4 19.9 0.6
C15 A:OQQ402 1.6 18.9 0.6
F1 A:OQQ402 2.1 19.9 0.5
F2 A:OQQ402 2.1 20.8 0.5
C14 A:OQQ402 2.3 18.8 0.5
C14 A:OQQ402 2.4 17.1 0.6
F2 A:OQQ402 2.8 20.8 0.6
C16 A:OQQ402 3.1 15.5 0.6
C13 A:OQQ402 3.2 19.0 0.5
C16 A:OQQ402 3.2 17.4 0.5
C13 A:OQQ402 3.3 17.4 0.6
HE22 A:GLN107 3.5 23.4 1.0
ND2 A:ASN70 3.6 18.9 1.0
HD21 A:ASN70 3.7 22.7 1.0
HD22 A:ASN70 3.7 22.7 1.0
O A:HOH733 3.8 44.1 1.0
NE2 A:GLN107 3.9 19.4 1.0
HG21 A:VAL282 3.9 40.0 1.0
CG A:ASN70 4.0 16.2 1.0
HG11 A:VAL45 4.1 27.7 1.0
HB2 A:ASN70 4.2 17.5 1.0
HG22 A:VAL282 4.2 40.0 1.0
OE1 A:GLN107 4.2 23.4 1.0
HG12 A:VAL45 4.3 27.7 1.0
O A:HOH544 4.3 39.1 1.0
CD A:GLN107 4.3 20.4 1.0
HE21 A:GLN107 4.3 23.4 1.0
HA A:ASN70 4.3 17.5 1.0
OD1 A:ASN70 4.4 16.9 1.0
C17 A:OQQ402 4.4 14.8 0.6
C12 A:OQQ402 4.4 18.4 0.5
C17 A:OQQ402 4.4 16.9 0.5
C12 A:OQQ402 4.5 16.3 0.6
CG2 A:VAL282 4.5 33.3 1.0
CB A:ASN70 4.6 14.5 1.0
CG1 A:VAL45 4.6 23.1 1.0
O A:HOH682 4.9 40.0 1.0
HG23 A:VAL282 4.9 40.0 1.0
C11 A:OQQ402 4.9 15.0 0.6
C11 A:OQQ402 5.0 17.3 0.5
CA A:ASN70 5.0 14.6 1.0

Fluorine binding site 2 out of 6 in 6ygs

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Fluorine binding site 2 out of 6 in the Trna-Guanine Transglycosylase (Tgt) in Co-Crystallized Complex with 6- Amino-2-(Methylamino)-4-(4-(Trifluoromethyl)Phenethyl)-3,7-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) in Co-Crystallized Complex with 6- Amino-2-(Methylamino)-4-(4-(Trifluoromethyl)Phenethyl)-3,7-Dihydro- 8H-Imidazo[4,5-G]Quinazolin-8-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:17.7
occ:0.55
 F A:OQQ402 0.0 17.7 0.6
F2 A:OQQ402 1.0 20.8 0.5
C15 A:OQQ402 1.3 20.0 0.5
C15 A:OQQ402 1.3 18.9 0.6
F A:OQQ402 1.4 20.5 0.5
F1 A:OQQ402 2.1 19.9 0.6
F2 A:OQQ402 2.1 20.8 0.6
C14 A:OQQ402 2.4 17.1 0.6
C14 A:OQQ402 2.4 18.8 0.5
F1 A:OQQ402 2.4 19.9 0.5
C13 A:OQQ402 2.8 19.0 0.5
C13 A:OQQ402 2.8 17.4 0.6
HG12 A:VAL45 2.9 27.7 1.0
HG11 A:VAL45 3.0 27.7 1.0
HG22 A:VAL282 3.3 40.0 1.0
HG21 A:VAL282 3.4 40.0 1.0
CG1 A:VAL45 3.4 23.1 1.0
C16 A:OQQ402 3.6 15.5 0.6
C16 A:OQQ402 3.6 17.4 0.5
CG2 A:VAL282 3.7 33.3 1.0
O A:HOH733 3.8 44.1 1.0
HG13 A:VAL45 3.9 27.7 1.0
HG23 A:VAL282 4.0 40.0 1.0
C12 A:OQQ402 4.2 16.3 0.6
C12 A:OQQ402 4.2 18.4 0.5
HD23 A:LEU68 4.3 28.6 1.0
HB3 A:LEU68 4.4 20.0 1.0
HB2 A:ASN70 4.4 17.5 1.0
HD22 A:ASN70 4.4 22.7 1.0
HB A:VAL45 4.5 26.3 1.0
HD22 A:LEU68 4.5 28.6 1.0
ND2 A:ASN70 4.5 18.9 1.0
CB A:VAL45 4.6 21.9 1.0
HA A:ASN70 4.7 17.5 1.0
O A:HOH682 4.7 40.0 1.0
HD21 A:ASN70 4.7 22.7 1.0
C17 A:OQQ402 4.7 14.8 0.6
HE22 A:GLN107 4.7 23.4 1.0
CG A:ASN70 4.8 16.2 1.0
C17 A:OQQ402 4.8 16.9 0.5
HG11 A:VAL282 4.8 41.4 1.0
CD2 A:LEU68 4.9 23.8 1.0
CB A:ASN70 5.0 14.5 1.0
C11 A:OQQ402 5.0 15.0 0.6

Fluorine binding site 3 out of 6 in 6ygs

Go back to Fluorine Binding Sites List in 6ygs
Fluorine binding site 3 out of 6 in the Trna-Guanine Transglycosylase (Tgt) in Co-Crystallized Complex with 6- Amino-2-(Methylamino)-4-(4-(Trifluoromethyl)Phenethyl)-3,7-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) in Co-Crystallized Complex with 6- Amino-2-(Methylamino)-4-(4-(Trifluoromethyl)Phenethyl)-3,7-Dihydro- 8H-Imidazo[4,5-G]Quinazolin-8-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:19.9
occ:0.45
 F1 A:OQQ402 0.0 19.9 0.5
F1 A:OQQ402 0.8 19.9 0.6
C15 A:OQQ402 1.3 18.9 0.6
C15 A:OQQ402 1.3 20.0 0.5
F2 A:OQQ402 1.6 20.8 0.6
F A:OQQ402 2.1 20.5 0.5
F2 A:OQQ402 2.1 20.8 0.5
C14 A:OQQ402 2.3 17.1 0.6
C14 A:OQQ402 2.3 18.8 0.5
F A:OQQ402 2.4 17.7 0.6
HA A:ASN70 2.5 17.5 1.0
C16 A:OQQ402 2.7 15.5 0.6
C16 A:OQQ402 2.8 17.4 0.5
HB2 A:ASN70 3.2 17.5 1.0
CA A:ASN70 3.3 14.6 1.0
CG A:ASN70 3.3 16.2 1.0
HE22 A:GLN107 3.4 23.4 1.0
CB A:ASN70 3.4 14.5 1.0
O A:GLY69 3.4 17.8 1.0
O A:HOH511 3.6 17.2 1.0
C13 A:OQQ402 3.6 19.0 0.5
OD1 A:ASN70 3.6 16.9 1.0
C13 A:OQQ402 3.6 17.4 0.6
ND2 A:ASN70 3.7 18.9 1.0
NE2 A:GLN107 3.8 19.4 1.0
HE21 A:GLN107 3.8 23.4 1.0
HD22 A:ASN70 3.9 22.7 1.0
HD23 A:LEU68 4.0 28.6 1.0
N A:ASN70 4.0 14.8 1.0
C A:GLY69 4.0 14.7 1.0
HD21 A:ASN70 4.1 22.7 1.0
C17 A:OQQ402 4.1 14.8 0.6
C17 A:OQQ402 4.1 16.9 0.5
HB3 A:LEU68 4.2 20.0 1.0
H A:THR71 4.3 16.3 1.0
HB3 A:ASN70 4.4 17.5 1.0
C A:ASN70 4.4 14.0 1.0
HG12 A:VAL45 4.6 27.7 1.0
O A:HOH701 4.6 7.1 1.0
N A:THR71 4.7 13.6 1.0
C12 A:OQQ402 4.7 18.4 0.5
C12 A:OQQ402 4.7 16.3 0.6
CD A:GLN107 4.7 20.4 1.0
H A:ASN70 4.7 17.8 1.0
O A:HOH682 4.9 40.0 1.0
CD2 A:LEU68 4.9 23.8 1.0
C11 A:OQQ402 5.0 15.0 0.6
HG11 A:VAL45 5.0 27.7 1.0
C11 A:OQQ402 5.0 17.3 0.5
HD22 A:LEU68 5.0 28.6 1.0
O A:HOH733 5.0 44.1 1.0

Fluorine binding site 4 out of 6 in 6ygs

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Fluorine binding site 4 out of 6 in the Trna-Guanine Transglycosylase (Tgt) in Co-Crystallized Complex with 6- Amino-2-(Methylamino)-4-(4-(Trifluoromethyl)Phenethyl)-3,7-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) in Co-Crystallized Complex with 6- Amino-2-(Methylamino)-4-(4-(Trifluoromethyl)Phenethyl)-3,7-Dihydro- 8H-Imidazo[4,5-G]Quinazolin-8-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:19.9
occ:0.55
 F1 A:OQQ402 0.0 19.9 0.6
F1 A:OQQ402 0.8 19.9 0.5
C15 A:OQQ402 1.2 20.0 0.5
C15 A:OQQ402 1.3 18.9 0.6
F A:OQQ402 1.4 20.5 0.5
F2 A:OQQ402 2.1 20.8 0.6
F A:OQQ402 2.1 17.7 0.6
F2 A:OQQ402 2.2 20.8 0.5
C14 A:OQQ402 2.3 18.8 0.5
C14 A:OQQ402 2.3 17.1 0.6
C16 A:OQQ402 2.7 15.5 0.6
C16 A:OQQ402 2.8 17.4 0.5
HE22 A:GLN107 2.9 23.4 1.0
HA A:ASN70 2.9 17.5 1.0
CG A:ASN70 3.1 16.2 1.0
ND2 A:ASN70 3.3 18.9 1.0
HB2 A:ASN70 3.3 17.5 1.0
NE2 A:GLN107 3.4 19.4 1.0
OD1 A:ASN70 3.4 16.9 1.0
HD21 A:ASN70 3.5 22.7 1.0
CB A:ASN70 3.5 14.5 1.0
HD22 A:ASN70 3.5 22.7 1.0
C13 A:OQQ402 3.5 19.0 0.5
HE21 A:GLN107 3.6 23.4 1.0
C13 A:OQQ402 3.6 17.4 0.6
CA A:ASN70 3.7 14.6 1.0
C17 A:OQQ402 4.1 14.8 0.6
C17 A:OQQ402 4.2 16.9 0.5
O A:HOH511 4.2 17.2 1.0
CD A:GLN107 4.2 20.4 1.0
O A:GLY69 4.2 17.8 1.0
HB3 A:ASN70 4.5 17.5 1.0
OE1 A:GLN107 4.5 23.4 1.0
O A:HOH733 4.5 44.1 1.0
HD23 A:LEU68 4.5 28.6 1.0
N A:ASN70 4.6 14.8 1.0
O A:HOH544 4.6 39.1 1.0
HG12 A:VAL45 4.7 27.7 1.0
C A:GLY69 4.7 14.7 1.0
C12 A:OQQ402 4.7 18.4 0.5
C12 A:OQQ402 4.7 16.3 0.6
O A:HOH701 4.7 7.1 1.0
C A:ASN70 4.8 14.0 1.0
O A:HOH682 4.8 40.0 1.0
H A:THR71 4.8 16.3 1.0
HG11 A:VAL45 4.8 27.7 1.0
HB3 A:LEU68 4.8 20.0 1.0
C11 A:OQQ402 5.0 15.0 0.6
C11 A:OQQ402 5.0 17.3 0.5

Fluorine binding site 5 out of 6 in 6ygs

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Fluorine binding site 5 out of 6 in the Trna-Guanine Transglycosylase (Tgt) in Co-Crystallized Complex with 6- Amino-2-(Methylamino)-4-(4-(Trifluoromethyl)Phenethyl)-3,7-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 5 of Trna-Guanine Transglycosylase (Tgt) in Co-Crystallized Complex with 6- Amino-2-(Methylamino)-4-(4-(Trifluoromethyl)Phenethyl)-3,7-Dihydro- 8H-Imidazo[4,5-G]Quinazolin-8-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:20.8
occ:0.45
 F2 A:OQQ402 0.0 20.8 0.5
F A:OQQ402 1.0 17.7 0.6
C15 A:OQQ402 1.2 18.9 0.6
F2 A:OQQ402 1.3 20.8 0.6
C15 A:OQQ402 1.3 20.0 0.5
F A:OQQ402 2.1 20.5 0.5
F1 A:OQQ402 2.1 19.9 0.5
F1 A:OQQ402 2.2 19.9 0.6
C14 A:OQQ402 2.3 17.1 0.6
C14 A:OQQ402 2.4 18.8 0.5
HG12 A:VAL45 2.6 27.7 1.0
C13 A:OQQ402 2.7 17.4 0.6
C13 A:OQQ402 2.8 19.0 0.5
HG11 A:VAL45 3.2 27.7 1.0
CG1 A:VAL45 3.3 23.1 1.0
HB3 A:LEU68 3.3 20.0 1.0
HD23 A:LEU68 3.4 28.6 1.0
C16 A:OQQ402 3.5 15.5 0.6
C16 A:OQQ402 3.6 17.4 0.5
HD22 A:LEU68 3.7 28.6 1.0
HG22 A:VAL282 3.7 40.0 1.0
HG13 A:VAL45 3.9 27.7 1.0
CD2 A:LEU68 4.0 23.8 1.0
HG21 A:VAL282 4.1 40.0 1.0
C12 A:OQQ402 4.1 16.3 0.6
C12 A:OQQ402 4.1 18.4 0.5
CB A:LEU68 4.2 16.6 1.0
CG2 A:VAL282 4.2 33.3 1.0
HB2 A:ASN70 4.2 17.5 1.0
HB A:VAL45 4.2 26.3 1.0
HB2 A:LEU68 4.2 20.0 1.0
HA A:ASN70 4.3 17.5 1.0
HG23 A:VAL282 4.3 40.0 1.0
CB A:VAL45 4.4 21.9 1.0
HA A:VAL45 4.4 20.4 1.0
O A:GLY69 4.4 17.8 1.0
O A:HOH733 4.5 44.1 1.0
C17 A:OQQ402 4.7 14.8 0.6
C17 A:OQQ402 4.7 16.9 0.5
CG A:LEU68 4.7 20.5 1.0
HD22 A:ASN70 4.8 22.7 1.0
O A:HOH682 4.8 40.0 1.0
HD21 A:LEU68 4.8 28.6 1.0
CB A:ASN70 4.8 14.5 1.0
ND2 A:ASN70 4.9 18.9 1.0
C11 A:OQQ402 4.9 15.0 0.6
CG A:ASN70 4.9 16.2 1.0
CA A:ASN70 4.9 14.6 1.0
CA A:VAL45 5.0 17.0 1.0
C11 A:OQQ402 5.0 17.3 0.5
C A:GLY69 5.0 14.7 1.0

Fluorine binding site 6 out of 6 in 6ygs

Go back to Fluorine Binding Sites List in 6ygs
Fluorine binding site 6 out of 6 in the Trna-Guanine Transglycosylase (Tgt) in Co-Crystallized Complex with 6- Amino-2-(Methylamino)-4-(4-(Trifluoromethyl)Phenethyl)-3,7-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 6 of Trna-Guanine Transglycosylase (Tgt) in Co-Crystallized Complex with 6- Amino-2-(Methylamino)-4-(4-(Trifluoromethyl)Phenethyl)-3,7-Dihydro- 8H-Imidazo[4,5-G]Quinazolin-8-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:20.8
occ:0.55
 F2 A:OQQ402 0.0 20.8 0.6
F2 A:OQQ402 1.3 20.8 0.5
C15 A:OQQ402 1.3 18.9 0.6
F1 A:OQQ402 1.6 19.9 0.5
C15 A:OQQ402 1.6 20.0 0.5
F1 A:OQQ402 2.1 19.9 0.6
F A:OQQ402 2.1 17.7 0.6
C14 A:OQQ402 2.3 17.1 0.6
C14 A:OQQ402 2.4 18.8 0.5
HB3 A:LEU68 2.7 20.0 1.0
F A:OQQ402 2.8 20.5 0.5
HD23 A:LEU68 2.8 28.6 1.0
C13 A:OQQ402 3.1 17.4 0.6
C13 A:OQQ402 3.2 19.0 0.5
O A:GLY69 3.2 17.8 1.0
C16 A:OQQ402 3.3 15.5 0.6
C16 A:OQQ402 3.3 17.4 0.5
HA A:ASN70 3.3 17.5 1.0
HG12 A:VAL45 3.4 27.7 1.0
CD2 A:LEU68 3.6 23.8 1.0
HD22 A:LEU68 3.6 28.6 1.0
CB A:LEU68 3.7 16.6 1.0
HB2 A:ASN70 3.8 17.5 1.0
C A:GLY69 3.9 14.7 1.0
HB2 A:LEU68 4.0 20.0 1.0
O A:HOH511 4.0 17.2 1.0
CA A:ASN70 4.1 14.6 1.0
CG A:LEU68 4.2 20.5 1.0
HG11 A:VAL45 4.2 27.7 1.0
CG1 A:VAL45 4.2 23.1 1.0
N A:ASN70 4.3 14.8 1.0
CB A:ASN70 4.3 14.5 1.0
C12 A:OQQ402 4.3 16.3 0.6
HD21 A:LEU68 4.4 28.6 1.0
C12 A:OQQ402 4.4 18.4 0.5
HG A:LEU68 4.4 24.6 1.0
C17 A:OQQ402 4.5 14.8 0.6
C A:LEU68 4.5 14.8 1.0
C17 A:OQQ402 4.5 16.9 0.5
O A:LEU68 4.5 17.4 1.0
CG A:ASN70 4.6 16.2 1.0
HA A:VAL45 4.6 20.4 1.0
CA A:LEU68 4.7 14.3 1.0
N A:GLY69 4.7 13.1 1.0
HB A:VAL45 4.7 26.3 1.0
CA A:GLY69 4.8 13.3 1.0
HD22 A:ASN70 4.9 22.7 1.0
HG13 A:VAL45 4.9 27.7 1.0
ND2 A:ASN70 4.9 18.9 1.0
C11 A:OQQ402 4.9 15.0 0.6
O A:HOH576 4.9 34.4 1.0
HG22 A:VAL282 4.9 40.0 1.0
C11 A:OQQ402 4.9 17.3 0.5
HE22 A:GLN107 4.9 23.4 1.0
O A:HOH682 5.0 40.0 1.0

Reference:

A.Nguyen, A.Heine, G.Klebe. Co-Crystallization and 19F uc(Nmr) Reveal Dimer Disturbing Inhibitors and Conformational Changes at Dimer Contacts To Be Published.
Page generated: Fri Aug 2 04:32:13 2024

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