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Chlorine in PDB 4q4p: Trna-Guanine Transglycosylase (Tgt) in Complex with 2-{[2-(Piperidin- 1-Yl)Ethyl]Amino}-3,5-Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One

Enzymatic activity of Trna-Guanine Transglycosylase (Tgt) in Complex with 2-{[2-(Piperidin- 1-Yl)Ethyl]Amino}-3,5-Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One

All present enzymatic activity of Trna-Guanine Transglycosylase (Tgt) in Complex with 2-{[2-(Piperidin- 1-Yl)Ethyl]Amino}-3,5-Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One:
2.4.2.29;

Protein crystallography data

The structure of Trna-Guanine Transglycosylase (Tgt) in Complex with 2-{[2-(Piperidin- 1-Yl)Ethyl]Amino}-3,5-Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One, PDB code: 4q4p was solved by M.Neeb, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.19 / 1.54
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 89.985, 64.853, 70.741, 90.00, 93.32, 90.00
R / Rfree (%) 15.2 / 17

Other elements in 4q4p:

The structure of Trna-Guanine Transglycosylase (Tgt) in Complex with 2-{[2-(Piperidin- 1-Yl)Ethyl]Amino}-3,5-Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Trna-Guanine Transglycosylase (Tgt) in Complex with 2-{[2-(Piperidin- 1-Yl)Ethyl]Amino}-3,5-Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One (pdb code 4q4p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Trna-Guanine Transglycosylase (Tgt) in Complex with 2-{[2-(Piperidin- 1-Yl)Ethyl]Amino}-3,5-Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One, PDB code: 4q4p:

Chlorine binding site 1 out of 1 in 4q4p

Go back to Chlorine Binding Sites List in 4q4p
Chlorine binding site 1 out of 1 in the Trna-Guanine Transglycosylase (Tgt) in Complex with 2-{[2-(Piperidin- 1-Yl)Ethyl]Amino}-3,5-Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Trna-Guanine Transglycosylase (Tgt) in Complex with 2-{[2-(Piperidin- 1-Yl)Ethyl]Amino}-3,5-Dihydro-8H-Imidazo[4,5-G]Quinazolin-8-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:22.5
occ:1.00
 N4 A:2YO405 3.1 23.6 1.0
O A:HOH579 3.1 24.9 1.0
N A:VAL282 3.4 16.3 1.0
O A:HOH555 3.6 23.0 1.0
C6 A:2YO405 3.7 18.1 1.0
CA A:CYS281 3.8 18.0 1.0
CG2 A:VAL282 3.8 21.3 1.0
C7 A:2YO405 3.8 20.7 1.0
C12 A:2YO405 3.8 24.5 1.0
C8 A:2YO405 3.9 24.5 1.0
SG A:CYS281 3.9 22.4 1.0
C11 A:2YO405 3.9 25.4 1.0
C9 A:2YO405 4.0 24.8 1.0
O A:GLY261 4.0 20.2 1.0
CA A:GLY261 4.0 16.1 1.0
C A:CYS281 4.1 15.7 1.0
CG1 A:VAL282 4.1 19.6 1.0
C A:GLY261 4.3 16.4 1.0
CB A:VAL282 4.3 19.5 1.0
CB A:CYS281 4.4 21.7 1.0
CA A:VAL282 4.4 15.7 1.0
C10 A:2YO405 4.5 26.1 1.0
O A:ASP280 4.7 17.4 1.0
OD2 A:ASP280 4.7 20.6 1.0
N A:CYS281 4.8 16.5 1.0
O A:HOH554 4.9 23.8 1.0
N3 A:2YO405 4.9 17.5 1.0

Reference:

M.Neeb, M.Betz, A.Heine, L.J.Barandun, C.Hohn, F.Diederich, G.Klebe. Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of A Flat Structure-Activity Relationship For Inhibition of A Trna-Modifying Enzyme. J.Med.Chem. V. 57 5566 2014.
ISSN: ISSN 0022-2623
PubMed: 24960372
DOI: 10.1021/JM5006868
Page generated: Sat Dec 12 11:04:39 2020

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