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

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

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

Protein crystallography data

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

Resolution Low / High (Å) 19.68 / 1.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.553, 83.953, 106.815, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 19.7

Other elements in 3uxe:

The structure of Design, Synthesis and Biological Evaluation of Potent Quinoline and Pyrroloquinoline Ammosamide Analogues As Inhibitors For 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 Potent Quinoline and Pyrroloquinoline Ammosamide Analogues As Inhibitors For Quinone Reductase 2 (pdb code 3uxe). 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 Potent Quinoline and Pyrroloquinoline Ammosamide Analogues As Inhibitors For Quinone Reductase 2, PDB code: 3uxe:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 3uxe

Go back to Zinc Binding Sites List in 3uxe
Zinc binding site 1 out of 2 in the Design, Synthesis and Biological Evaluation of Potent Quinoline and Pyrroloquinoline Ammosamide Analogues As Inhibitors For 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 Potent Quinoline and Pyrroloquinoline Ammosamide Analogues As Inhibitors For Quinone Reductase 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:29.0
occ:1.00
O A:CYS222 2.0 29.1 1.0
ND1 A:HIS173 2.0 26.0 1.0
ND1 A:HIS177 2.1 33.0 1.0
SG A:CYS222 2.2 28.1 1.0
CB A:CYS222 2.9 29.5 1.0
C A:CYS222 2.9 31.8 1.0
CE1 A:HIS173 3.0 32.7 1.0
CG A:HIS177 3.0 23.4 1.0
CG A:HIS173 3.1 26.0 1.0
CE1 A:HIS177 3.2 32.2 1.0
CB A:HIS177 3.3 25.8 1.0
CB A:HIS173 3.4 23.4 1.0
CA A:CYS222 3.5 31.9 1.0
CA A:HIS173 3.6 22.0 1.0
N A:THR223 4.0 34.4 1.0
NE2 A:HIS173 4.1 27.0 1.0
CD2 A:HIS173 4.1 23.2 1.0
CD2 A:HIS177 4.2 26.4 1.0
NE2 A:HIS177 4.2 29.0 1.0
O A:HIS173 4.5 23.9 1.0
C A:HIS173 4.5 23.1 1.0
CA A:THR223 4.6 34.8 1.0
N A:HIS173 4.6 22.5 1.0
N A:CYS222 4.6 33.8 1.0
O A:GLN172 4.7 22.3 1.0
CA A:HIS177 4.8 23.8 1.0
CZ3 A:TRP169 5.0 27.5 1.0
C A:GLN172 5.0 19.7 1.0

Zinc binding site 2 out of 2 in 3uxe

Go back to Zinc Binding Sites List in 3uxe
Zinc binding site 2 out of 2 in the Design, Synthesis and Biological Evaluation of Potent Quinoline and Pyrroloquinoline Ammosamide Analogues As Inhibitors For 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 Potent Quinoline and Pyrroloquinoline Ammosamide Analogues As Inhibitors For Quinone Reductase 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:22.4
occ:1.00
O B:CYS222 2.0 22.9 1.0
ND1 B:HIS177 2.1 20.0 1.0
ND1 B:HIS173 2.1 20.1 1.0
SG B:CYS222 2.3 21.8 1.0
CB B:CYS222 2.9 22.2 1.0
C B:CYS222 2.9 24.0 1.0
CE1 B:HIS173 3.1 23.6 1.0
CE1 B:HIS177 3.1 22.2 1.0
CG B:HIS177 3.1 20.0 1.0
CG B:HIS173 3.1 17.7 1.0
CB B:HIS177 3.4 17.2 1.0
CA B:CYS222 3.5 21.8 1.0
CB B:HIS173 3.5 17.4 1.0
CA B:HIS173 3.6 17.1 1.0
N B:THR223 4.0 22.6 1.0
NE2 B:HIS177 4.2 22.8 1.0
NE2 B:HIS173 4.2 23.4 1.0
CD2 B:HIS177 4.2 19.1 1.0
CD2 B:HIS173 4.2 19.1 1.0
O B:HOH611 4.4 33.1 1.0
N B:HIS173 4.6 17.4 1.0
C B:HIS173 4.6 18.8 1.0
N B:CYS222 4.6 22.8 1.0
O B:GLN172 4.6 17.7 1.0
O B:HIS173 4.6 17.6 1.0
CA B:THR223 4.7 23.3 1.0
CA B:HIS177 4.9 18.0 1.0
C B:GLN172 4.9 16.6 1.0
CZ3 B:TRP169 5.0 21.6 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 04:55:16 2020

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