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Zinc in PDB 3uxh: Design, Synthesis and Biological Evaluation of Potetent Quinoline and Pyrroloquinoline Ammosamide Analogues As Inhibitors of Quinone Reductase 2

Enzymatic activity of Design, Synthesis and Biological Evaluation of Potetent Quinoline and Pyrroloquinoline Ammosamide Analogues As Inhibitors of Quinone Reductase 2

All present enzymatic activity of Design, Synthesis and Biological Evaluation of Potetent Quinoline and Pyrroloquinoline Ammosamide Analogues As Inhibitors of Quinone Reductase 2:
1.10.99.2;

Protein crystallography data

The structure of Design, Synthesis and Biological Evaluation of Potetent Quinoline and Pyrroloquinoline Ammosamide Analogues As Inhibitors of Quinone Reductase 2, PDB code: 3uxh was solved by M.Cushman, A.D.Mesecar, P.E.Fanwick, R.Narasimha, K.C.Jensen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.11 / 1.53
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.455, 84.064, 106.663, 90.00, 90.00, 90.00
R / Rfree (%) 16.2 / 18.4

Other elements in 3uxh:

The structure of Design, Synthesis and Biological Evaluation of Potetent Quinoline and Pyrroloquinoline Ammosamide Analogues As Inhibitors of Quinone Reductase 2 also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Design, Synthesis and Biological Evaluation of Potetent Quinoline and Pyrroloquinoline Ammosamide Analogues As Inhibitors of Quinone Reductase 2 (pdb code 3uxh). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Design, Synthesis and Biological Evaluation of Potetent Quinoline and Pyrroloquinoline Ammosamide Analogues As Inhibitors of Quinone Reductase 2, PDB code: 3uxh:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 3uxh

Go back to Zinc Binding Sites List in 3uxh
Zinc binding site 1 out of 2 in the Design, Synthesis and Biological Evaluation of Potetent Quinoline and Pyrroloquinoline Ammosamide Analogues As Inhibitors of Quinone Reductase 2


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Design, Synthesis and Biological Evaluation of Potetent Quinoline and Pyrroloquinoline Ammosamide Analogues As Inhibitors of Quinone Reductase 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:26.7
occ:1.00
ND1 A:HIS173 2.0 24.1 1.0
O A:CYS222 2.1 27.6 1.0
ND1 A:HIS177 2.2 25.5 1.0
SG A:CYS222 2.3 25.3 1.0
CB A:CYS222 2.9 25.1 1.0
C A:CYS222 2.9 29.4 1.0
CE1 A:HIS173 2.9 27.7 1.0
CG A:HIS177 3.1 21.8 1.0
CG A:HIS173 3.1 23.0 1.0
CE1 A:HIS177 3.2 26.6 1.0
CB A:HIS177 3.3 22.1 1.0
CA A:CYS222 3.4 28.3 1.0
CB A:HIS173 3.5 20.0 1.0
CA A:HIS173 3.6 17.8 1.0
N A:THR223 4.0 30.0 1.0
NE2 A:HIS173 4.1 24.0 1.0
CD2 A:HIS173 4.2 21.9 1.0
CD2 A:HIS177 4.2 23.4 1.0
NE2 A:HIS177 4.3 27.6 1.0
N A:CYS222 4.5 30.7 1.0
N A:HIS173 4.6 19.0 1.0
CA A:THR223 4.6 30.9 1.0
O A:HIS173 4.6 20.6 1.0
C A:HIS173 4.6 20.3 1.0
O A:GLN172 4.6 19.8 1.0
CA A:HIS177 4.8 20.9 1.0
C A:GLN172 4.9 18.1 1.0
CZ3 A:TRP169 5.0 27.3 1.0

Zinc binding site 2 out of 2 in 3uxh

Go back to Zinc Binding Sites List in 3uxh
Zinc binding site 2 out of 2 in the Design, Synthesis and Biological Evaluation of Potetent Quinoline and Pyrroloquinoline Ammosamide Analogues As Inhibitors of Quinone Reductase 2


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Design, Synthesis and Biological Evaluation of Potetent Quinoline and Pyrroloquinoline Ammosamide Analogues As Inhibitors of Quinone Reductase 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:21.2
occ:1.00
O B:CYS222 2.1 20.4 1.0
ND1 B:HIS173 2.1 18.2 1.0
ND1 B:HIS177 2.1 20.7 1.0
SG B:CYS222 2.3 21.8 1.0
CB B:CYS222 2.9 20.3 1.0
C B:CYS222 3.0 23.0 1.0
CE1 B:HIS173 3.0 18.4 1.0
CG B:HIS177 3.1 17.3 1.0
CG B:HIS173 3.1 18.1 1.0
CE1 B:HIS177 3.1 20.9 1.0
CB B:HIS177 3.4 14.1 1.0
CB B:HIS173 3.4 15.5 1.0
CA B:CYS222 3.5 20.1 1.0
CA B:HIS173 3.6 13.3 1.0
N B:THR223 4.1 21.4 1.0
NE2 B:HIS173 4.2 19.2 1.0
CD2 B:HIS173 4.2 17.3 1.0
NE2 B:HIS177 4.2 20.1 1.0
CD2 B:HIS177 4.3 16.9 1.0
N B:HIS173 4.5 13.5 1.0
C B:HIS173 4.6 15.7 1.0
CA B:THR223 4.6 23.3 1.0
O B:GLN172 4.6 15.4 1.0
O B:HIS173 4.6 15.4 1.0
N B:CYS222 4.6 20.6 1.0
C B:GLN172 4.9 14.3 1.0
CA B:HIS177 4.9 13.8 1.0

Reference:

P.V.Reddy, K.C.Jensen, A.D.Mesecar, P.E.Fanwick, M.Cushman. Design, Synthesis, and Biological Evaluation of Potent Quinoline and Pyrroloquinoline Ammosamide Analogues As Inhibitors of Quinone Reductase 2. J.Med.Chem. V. 55 367 2012.
ISSN: ISSN 0022-2623
PubMed: 22206487
DOI: 10.1021/JM201251C
Page generated: Wed Dec 16 04:55:19 2020

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