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Chlorine 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:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3uxh

Go back to Chlorine Binding Sites List in 3uxh
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl303

b:19.0
occ:1.00
CL1 A:UXH303 0.0 19.0 1.0
C8 A:UXH303 1.7 15.9 1.0
C7 A:UXH303 2.7 15.7 1.0
C9 A:UXH303 2.7 17.4 1.0
N11 A:UXH303 3.0 17.0 1.0
N13 A:UXH303 3.0 18.7 1.0
C6 A:FAD302 3.2 13.5 1.0
O B:HOH403 3.2 13.8 1.0
CZ B:PHE126 3.4 16.3 1.0
C5X A:FAD302 3.5 11.5 1.0
CZ2 A:TRP105 3.5 12.7 1.0
CE1 B:PHE126 3.5 12.8 1.0
C7 A:FAD302 3.6 13.2 1.0
O B:HOH404 3.7 16.9 1.0
CE2 A:TRP105 3.8 11.2 1.0
N5 A:FAD302 3.9 12.9 1.0
C9A A:FAD302 4.0 12.9 1.0
CH2 A:TRP105 4.0 15.4 1.0
C10 A:UXH303 4.0 19.0 1.0
C8 A:FAD302 4.1 13.4 1.0
C2 A:UXH303 4.1 16.9 1.0
C7M A:FAD302 4.2 14.5 1.0
NE1 A:TRP105 4.2 12.0 1.0
C9 A:FAD302 4.2 13.7 1.0
O B:LEU120 4.3 14.5 1.0
C3 A:UXH303 4.5 19.1 1.0
CD2 A:TRP105 4.6 11.4 1.0
CE2 B:PHE126 4.6 16.2 1.0
CD1 B:PHE126 4.7 13.4 1.0
CZ3 A:TRP105 4.7 13.2 1.0
C4X A:FAD302 4.8 13.2 1.0
N10 A:FAD302 4.9 13.4 1.0
CE3 A:TRP105 5.0 11.7 1.0

Chlorine binding site 2 out of 2 in 3uxh

Go back to Chlorine Binding Sites List in 3uxh
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl302

b:20.7
occ:1.00
CL1 B:UXH302 0.0 20.7 1.0
C8 B:UXH302 1.8 16.9 1.0
C7 B:UXH302 2.7 15.7 1.0
C9 B:UXH302 2.8 17.9 1.0
N13 B:UXH302 3.0 20.3 1.0
N11 B:UXH302 3.1 18.3 1.0
C6 B:FAD303 3.2 13.3 1.0
O A:HOH403 3.3 17.2 1.0
CZ A:PHE126 3.4 21.1 1.0
C5X B:FAD303 3.5 13.9 1.0
CZ2 B:TRP105 3.5 16.2 1.0
C7 B:FAD303 3.6 15.1 1.0
CE1 A:PHE126 3.6 18.2 1.0
O A:HOH402 3.7 20.3 1.0
CE2 B:TRP105 3.8 13.4 1.0
N5 B:FAD303 3.9 14.8 1.0
CH2 B:TRP105 4.0 20.1 1.0
C9A B:FAD303 4.0 12.5 1.0
C2 B:UXH302 4.1 17.5 1.0
C8 B:FAD303 4.1 14.0 1.0
C10 B:UXH302 4.1 18.5 1.0
C7M B:FAD303 4.2 16.5 1.0
NE1 B:TRP105 4.2 15.9 1.0
C9 B:FAD303 4.2 13.9 1.0
O A:LEU120 4.3 17.9 1.0
C3 B:UXH302 4.5 19.5 1.0
CE2 A:PHE126 4.5 21.5 1.0
CD2 B:TRP105 4.6 14.8 1.0
CZ3 B:TRP105 4.7 17.4 1.0
C4X B:FAD303 4.7 15.7 1.0
CD1 A:PHE126 4.8 19.2 1.0
N10 B:FAD303 4.9 15.1 1.0
CE3 B:TRP105 4.9 16.2 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: Fri Jul 11 11:31:57 2025

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