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Zinc in PDB 1n2v: Crystal Structure of Tgt in Complex with 2-Butyl-5,6-Dihydro-1H- Imidazo[4,5-D]Pyridazine-4,7-Dione

Enzymatic activity of Crystal Structure of Tgt in Complex with 2-Butyl-5,6-Dihydro-1H- Imidazo[4,5-D]Pyridazine-4,7-Dione

All present enzymatic activity of Crystal Structure of Tgt in Complex with 2-Butyl-5,6-Dihydro-1H- Imidazo[4,5-D]Pyridazine-4,7-Dione:
2.4.2.29;

Protein crystallography data

The structure of Crystal Structure of Tgt in Complex with 2-Butyl-5,6-Dihydro-1H- Imidazo[4,5-D]Pyridazine-4,7-Dione, PDB code: 1n2v was solved by R.Brenk, L.Naerum, U.Graedler, H.-D.Gerber, G.A.Garcia, K.Reuter, M.T.Stubbs, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.10
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 91.060, 64.380, 70.770, 90.00, 96.50, 90.00
R / Rfree (%) 18.8 / 23.3

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Tgt in Complex with 2-Butyl-5,6-Dihydro-1H- Imidazo[4,5-D]Pyridazine-4,7-Dione (pdb code 1n2v). 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-Butyl-5,6-Dihydro-1H- Imidazo[4,5-D]Pyridazine-4,7-Dione, PDB code: 1n2v:

Zinc binding site 1 out of 1 in 1n2v

Go back to Zinc Binding Sites List in 1n2v
Zinc binding site 1 out of 1 in the Crystal Structure of Tgt in Complex with 2-Butyl-5,6-Dihydro-1H- Imidazo[4,5-D]Pyridazine-4,7-Dione


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-Butyl-5,6-Dihydro-1H- Imidazo[4,5-D]Pyridazine-4,7-Dione within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn400

b:17.7
occ:1.00
ND1 A:HIS349 2.2 11.3 1.0
SG A:CYS323 2.2 16.2 1.0
SG A:CYS320 2.2 13.7 1.0
SG A:CYS318 2.3 19.1 1.0
CE1 A:HIS349 3.0 12.4 1.0
CB A:CYS318 3.2 18.9 1.0
CB A:CYS323 3.3 15.6 1.0
CG A:HIS349 3.3 12.6 1.0
CB A:CYS320 3.4 15.1 1.0
CB A:HIS349 3.8 12.3 1.0
N A:CYS323 3.9 17.3 1.0
CA A:HIS349 4.1 12.2 1.0
N A:CYS320 4.1 16.8 1.0
CA A:CYS323 4.1 16.7 1.0
NE2 A:HIS349 4.2 11.3 1.0
CA A:CYS320 4.2 16.1 1.0
CD2 A:HIS349 4.3 11.0 1.0
CA A:CYS318 4.5 20.9 1.0
O A:CYS320 4.5 15.8 1.0
O A:HIS349 4.6 11.9 1.0
C A:CYS318 4.6 21.9 1.0
C A:CYS320 4.7 15.4 1.0
CB A:VAL322 4.7 14.9 1.0
C A:HIS349 4.8 12.2 1.0
O A:CYS318 4.8 21.4 1.0
C A:VAL322 4.9 16.4 1.0

Reference:

R.Brenk, L.Naerum, U.Graedler, H.-D.Gerber, G.A.Garcia, K.Reuter, M.T.Stubbs, G.Klebe. Virtual Screening For Submicromolar Leads of Trna-Guanine Transglycosylase Based on A New Unexpected Binding Mode Detected By Crystal Structure Analysis J.Med.Chem. V. 46 1133 2003.
ISSN: ISSN 0022-2623
PubMed: 12646024
DOI: 10.1021/JM0209937
Page generated: Mon Jan 25 16:10:15 2021

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