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Zinc 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:

Chlorine (Cl) 1 atom

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total only one binding site of Zinc 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:

Zinc binding site 1 out of 1 in 4q4p

Go back to Zinc Binding Sites List in 4q4p
Zinc 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 Zinc with other atoms in the Zn 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:Zn401

b:16.7
occ:1.00
 ND1 A:HIS349 2.1 14.5 1.0
SG A:CYS323 2.3 16.2 1.0
SG A:CYS318 2.3 17.8 1.0
SG A:CYS320 2.3 15.3 1.0
CE1 A:HIS349 2.9 14.8 1.0
CG A:HIS349 3.3 13.8 1.0
CB A:CYS318 3.3 18.9 1.0
CB A:CYS323 3.3 16.5 1.0
CB A:CYS320 3.4 14.5 1.0
CB A:HIS349 3.7 14.0 1.0
N A:CYS323 3.9 15.0 1.0
NE2 A:HIS349 4.1 15.1 1.0
CA A:HIS349 4.1 12.9 1.0
N A:CYS320 4.2 17.3 1.0
CA A:CYS323 4.2 16.4 1.0
CA A:CYS320 4.2 15.2 1.0
CD2 A:HIS349 4.3 13.5 1.0
O A:HIS349 4.5 13.8 1.0
CA A:CYS318 4.6 18.9 1.0
O A:CYS320 4.6 17.8 1.0
C A:CYS320 4.7 18.1 1.0
C A:CYS318 4.7 19.3 1.0
CB A:VAL322 4.8 16.0 1.0
C A:HIS349 4.8 15.5 1.0
O A:CYS318 4.8 21.2 1.0
C A:VAL322 4.9 16.5 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: Sun Oct 27 06:16:03 2024

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