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Zinc in PDB 1q65: Crystal Structure of Tgt in Complex with 2,6-Diamino-8-(2- Dimethylaminoethylsulfanylmethyl)-3H-Quinazolin-4-One Crystallized at pH 5.5

Enzymatic activity of Crystal Structure of Tgt in Complex with 2,6-Diamino-8-(2- Dimethylaminoethylsulfanylmethyl)-3H-Quinazolin-4-One Crystallized at pH 5.5

All present enzymatic activity of Crystal Structure of Tgt in Complex with 2,6-Diamino-8-(2- Dimethylaminoethylsulfanylmethyl)-3H-Quinazolin-4-One Crystallized at pH 5.5:
2.4.2.29;

Protein crystallography data

The structure of Crystal Structure of Tgt in Complex with 2,6-Diamino-8-(2- Dimethylaminoethylsulfanylmethyl)-3H-Quinazolin-4-One Crystallized at pH 5.5, PDB code: 1q65 was solved by R.Brenk, E.Meyer, K.Reuter, M.T.Stubbs, G.A.Garcia, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 2.10
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 91.390, 64.470, 71.030, 90.00, 96.41, 90.00
R / Rfree (%) 18.4 / 23.6

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Tgt in Complex with 2,6-Diamino-8-(2- Dimethylaminoethylsulfanylmethyl)-3H-Quinazolin-4-One Crystallized at pH 5.5 (pdb code 1q65). 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 Crystal Structure of Tgt in Complex with 2,6-Diamino-8-(2- Dimethylaminoethylsulfanylmethyl)-3H-Quinazolin-4-One Crystallized at pH 5.5, PDB code: 1q65:

Zinc binding site 1 out of 1 in 1q65

Go back to Zinc Binding Sites List in 1q65
Zinc binding site 1 out of 1 in the Crystal Structure of Tgt in Complex with 2,6-Diamino-8-(2- Dimethylaminoethylsulfanylmethyl)-3H-Quinazolin-4-One Crystallized at pH 5.5


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Tgt in Complex with 2,6-Diamino-8-(2- Dimethylaminoethylsulfanylmethyl)-3H-Quinazolin-4-One Crystallized at pH 5.5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn400

b:20.0
occ:1.00
 ND1 A:HIS349 2.2 14.9 1.0
SG A:CYS318 2.2 21.3 1.0
SG A:CYS323 2.3 19.6 1.0
SG A:CYS320 2.3 15.9 1.0
CE1 A:HIS349 3.0 16.2 1.0
CB A:CYS318 3.2 21.1 1.0
CB A:CYS323 3.3 18.7 1.0
CG A:HIS349 3.4 14.7 1.0
CB A:CYS320 3.4 14.6 1.0
CB A:HIS349 3.8 15.7 1.0
N A:CYS323 3.9 18.0 1.0
N A:CYS320 4.1 18.9 1.0
CA A:HIS349 4.1 15.5 1.0
NE2 A:HIS349 4.2 15.9 1.0
CA A:CYS323 4.2 20.8 1.0
CA A:CYS320 4.2 17.1 1.0
CD2 A:HIS349 4.4 13.9 1.0
O A:CYS320 4.5 15.8 1.0
CA A:CYS318 4.5 22.0 1.0
O A:HIS349 4.6 14.5 1.0
C A:CYS320 4.7 16.7 1.0
C A:CYS318 4.7 23.4 1.0
C A:HIS349 4.8 15.8 1.0
CB A:VAL322 4.8 17.3 1.0
O A:CYS318 4.9 21.5 1.0
C A:VAL322 4.9 16.7 1.0

Reference:

R.Brenk, E.Meyer, K.Reuter, M.T.Stubbs, G.A.Garcia, F.Diederich, G.Klebe. Crystallographic Study of Inhibitors of Trna-Guanine Transglycosylase Suggests A New Structure-Based Pharmacophore For Virtual Screening. J.Mol.Biol. V. 338 55 2004.
ISSN: ISSN 0022-2836
PubMed: 15050823
DOI: 10.1016/J.JMB.2004.02.019
Page generated: Wed Oct 16 18:05:20 2024

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