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Chlorine 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:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 2 in 3uxe

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

b:24.8
occ:1.00
CL1 A:465303 0.0 24.8 1.0
C5 A:465303 1.7 19.8 1.0
C4 A:465303 2.6 21.7 1.0
N17 A:465303 2.7 24.5 1.0
C6 A:465303 2.8 21.4 1.0
N15 A:465303 3.1 23.2 1.0
C6 A:FAD302 3.3 14.1 1.0
O B:HOH540 3.4 20.3 1.0
CE1 B:PHE126 3.4 17.6 1.0
CZ B:PHE126 3.4 17.8 1.0
O A:HOH497 3.5 25.1 1.0
CZ2 A:TRP105 3.5 14.9 1.0
C5X A:FAD302 3.5 12.1 1.0
C7 A:FAD302 3.6 13.8 1.0
CE2 A:TRP105 3.8 17.2 1.0
CH2 A:TRP105 3.9 18.4 1.0
N5 A:FAD302 3.9 13.3 1.0
C3 A:465303 4.0 17.9 1.0
C1 A:465303 4.0 22.4 1.0
C18 A:465303 4.1 37.5 1.0
C9A A:FAD302 4.1 13.8 1.0
C8 A:FAD302 4.2 13.9 1.0
NE1 A:TRP105 4.3 14.0 1.0
C7M A:FAD302 4.3 14.2 1.0
C9 A:FAD302 4.4 15.8 1.0
C2 A:465303 4.4 19.9 1.0
O B:LEU120 4.4 17.7 1.0
CE2 B:PHE126 4.4 18.9 1.0
CD2 A:TRP105 4.4 13.7 1.0
CZ3 A:TRP105 4.5 14.5 1.0
CD1 B:PHE126 4.5 17.9 1.0
CE3 A:TRP105 4.7 13.7 1.0
C4X A:FAD302 4.8 13.7 1.0
N10 A:FAD302 4.9 13.7 1.0

Chlorine binding site 2 out of 2 in 3uxe

Go back to Chlorine Binding Sites List in 3uxe
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl304

b:26.7
occ:1.00
CL1 B:465304 0.0 26.7 1.0
C5 B:465304 1.8 20.8 1.0
C4 B:465304 2.6 22.5 1.0
C6 B:465304 2.8 22.6 1.0
N17 B:465304 2.9 24.7 1.0
N15 B:465304 3.1 25.2 1.0
C6 B:FAD303 3.2 16.3 1.0
CZ A:PHE126 3.3 23.4 1.0
O B:HOH542 3.4 23.6 1.0
C5X B:FAD303 3.4 14.6 1.0
O A:HOH485 3.4 21.2 1.0
C7 B:FAD303 3.5 16.2 1.0
CE1 A:PHE126 3.5 21.7 1.0
CZ2 B:TRP105 3.6 20.0 1.0
N5 B:FAD303 3.8 16.0 1.0
C9A B:FAD303 3.9 13.4 1.0
CE2 B:TRP105 3.9 16.0 1.0
CH2 B:TRP105 4.0 21.3 1.0
C3 B:465304 4.0 21.8 1.0
C8 B:FAD303 4.0 16.6 1.0
C1 B:465304 4.1 24.1 1.0
C9 B:FAD303 4.2 15.0 1.0
C7M B:FAD303 4.2 18.6 1.0
C18 B:465304 4.3 33.6 1.0
CE2 A:PHE126 4.4 25.4 1.0
NE1 B:TRP105 4.4 18.0 1.0
C2 B:465304 4.4 23.7 1.0
O A:LEU120 4.6 22.3 1.0
CD2 B:TRP105 4.6 17.8 1.0
CZ3 B:TRP105 4.6 22.2 1.0
C4X B:FAD303 4.7 17.2 1.0
CD1 A:PHE126 4.7 23.4 1.0
N10 B:FAD303 4.7 15.8 1.0
CE3 B:TRP105 4.9 18.2 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: Sat Dec 12 10:16:20 2020

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