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Zinc in PDB 6rkq: Crystal Structure of Tgt in Complex with N2-Methyl-8-(Prop-1-Yn-1-Yl)- 3H,7H,8H-Imidazo[4,5-G]Quinazoline-2,6-Diamine

Enzymatic activity of Crystal Structure of Tgt in Complex with N2-Methyl-8-(Prop-1-Yn-1-Yl)- 3H,7H,8H-Imidazo[4,5-G]Quinazoline-2,6-Diamine

All present enzymatic activity of Crystal Structure of Tgt in Complex with N2-Methyl-8-(Prop-1-Yn-1-Yl)- 3H,7H,8H-Imidazo[4,5-G]Quinazoline-2,6-Diamine:
2.4.2.29;

Protein crystallography data

The structure of Crystal Structure of Tgt in Complex with N2-Methyl-8-(Prop-1-Yn-1-Yl)- 3H,7H,8H-Imidazo[4,5-G]Quinazoline-2,6-Diamine, PDB code: 6rkq was solved by E.Hassaan, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.03 / 1.67
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 90.505, 64.819, 71.467, 90.00, 93.11, 90.00
R / Rfree (%) 16.3 / 19.4

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Tgt in Complex with N2-Methyl-8-(Prop-1-Yn-1-Yl)- 3H,7H,8H-Imidazo[4,5-G]Quinazoline-2,6-Diamine (pdb code 6rkq). 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 N2-Methyl-8-(Prop-1-Yn-1-Yl)- 3H,7H,8H-Imidazo[4,5-G]Quinazoline-2,6-Diamine, PDB code: 6rkq:

Zinc binding site 1 out of 1 in 6rkq

Go back to Zinc Binding Sites List in 6rkq
Zinc binding site 1 out of 1 in the Crystal Structure of Tgt in Complex with N2-Methyl-8-(Prop-1-Yn-1-Yl)- 3H,7H,8H-Imidazo[4,5-G]Quinazoline-2,6-Diamine


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 N2-Methyl-8-(Prop-1-Yn-1-Yl)- 3H,7H,8H-Imidazo[4,5-G]Quinazoline-2,6-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn401

b:25.9
occ:0.94
 ND1 A:HIS349 2.1 23.4 1.0
SG A:CYS323 2.3 26.4 1.0
SG A:CYS318 2.3 27.8 1.0
SG A:CYS320 2.3 25.7 1.0
CE1 A:HIS349 2.9 26.3 1.0
HE1 A:HIS349 3.0 31.6 1.0
HB2 A:CYS323 3.0 28.9 1.0
HB3 A:CYS318 3.0 35.5 1.0
HB3 A:CYS320 3.1 26.6 1.0
CG A:HIS349 3.3 23.2 1.0
CB A:CYS318 3.3 29.6 1.0
CB A:CYS323 3.3 24.1 1.0
HB2 A:HIS349 3.3 27.3 1.0
CB A:CYS320 3.4 22.2 1.0
H A:CYS323 3.4 28.4 1.0
H A:CYS320 3.5 32.9 1.0
HA A:HIS349 3.5 25.3 1.0
HB2 A:CYS318 3.7 35.5 1.0
CB A:HIS349 3.7 22.7 1.0
HB A:VAL322 3.8 27.1 1.0
N A:CYS323 3.9 23.6 1.0
HB3 A:CYS323 4.0 28.9 1.0
HB2 A:CYS320 4.1 26.6 1.0
NE2 A:HIS349 4.1 25.2 1.0
CA A:HIS349 4.1 21.1 1.0
N A:CYS320 4.1 27.4 1.0
HB2 A:LEU314 4.2 29.5 1.0
CA A:CYS323 4.2 23.8 1.0
CA A:CYS320 4.2 25.2 1.0
CD2 A:HIS349 4.3 23.9 1.0
HB3 A:ALA352 4.5 27.5 1.0
HD12 A:LEU314 4.5 27.6 1.0
HB3 A:ASP315 4.5 37.8 1.0
HE22 A:GLN356 4.5 44.8 1.0
O A:HIS349 4.6 24.6 1.0
HA A:CYS323 4.6 28.6 1.0
CA A:CYS318 4.6 25.9 1.0
H A:ASP315 4.6 33.7 1.0
HB3 A:HIS349 4.6 27.3 1.0
O A:CYS320 4.7 26.8 1.0
C A:CYS320 4.7 29.2 1.0
H A:VAL322 4.7 27.4 1.0
C A:CYS318 4.7 29.0 1.0
CB A:VAL322 4.7 22.6 1.0
C A:HIS349 4.8 22.3 1.0
HE2 A:HIS349 4.9 30.2 1.0
O A:CYS318 4.9 34.2 1.0
C A:VAL322 4.9 25.8 1.0

Reference:

E.Hassaan, A.Heine, G.Klebe, F.Ehrmann, C.Hohn, L.Movisyan. Crystal Structure of Tgt in Complex with 3-Pyridinecarboxylic Acid, 6-(Dimethylamino) To Be Published.
Page generated: Tue Oct 29 06:37:03 2024

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