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Fluorine in PDB 4cbt: Design, Synthesis, and Biological Evaluation of Potent and Selective Class Iia Hdac Inhibitors As A Potential Therapy For Huntingtons Disease

Enzymatic activity of Design, Synthesis, and Biological Evaluation of Potent and Selective Class Iia Hdac Inhibitors As A Potential Therapy For Huntingtons Disease

All present enzymatic activity of Design, Synthesis, and Biological Evaluation of Potent and Selective Class Iia Hdac Inhibitors As A Potential Therapy For Huntingtons Disease:
3.5.1.98;

Protein crystallography data

The structure of Design, Synthesis, and Biological Evaluation of Potent and Selective Class Iia Hdac Inhibitors As A Potential Therapy For Huntingtons Disease, PDB code: 4cbt was solved by R.W.Burli, C.A.Luckhurst, O.Aziz, K.L.Matthews, D.Yates, K.A.Lyons, M.Beconi, G.Mcallister, P.Breccia, A.J.Stott, S.D.Penrose, M.Wall, M.Lamers, P.Leonard, I.Mueller, C.M.Richardson, R.Jarvis, L.Stones, S.Hughes, G.Wishart, A.F.Haughan, C.Oconnell, T.Mead, H.Mcneil, J.Vann, J.Mangette, M.Maillard, V.Beaumont, I.Munoz-Sanjuan, C.Dominguez, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 90.42 / 3.03
Space group P 32
Cell size a, b, c (Å), α, β, γ (°) 104.410, 104.410, 88.440, 90.00, 90.00, 120.00
R / Rfree (%) 21.139 / 27.335

Other elements in 4cbt:

The structure of Design, Synthesis, and Biological Evaluation of Potent and Selective Class Iia Hdac Inhibitors As A Potential Therapy For Huntingtons Disease also contains other interesting chemical elements:

Zinc (Zn) 6 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Design, Synthesis, and Biological Evaluation of Potent and Selective Class Iia Hdac Inhibitors As A Potential Therapy For Huntingtons Disease (pdb code 4cbt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Design, Synthesis, and Biological Evaluation of Potent and Selective Class Iia Hdac Inhibitors As A Potential Therapy For Huntingtons Disease, PDB code: 4cbt:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4cbt

Go back to Fluorine Binding Sites List in 4cbt
Fluorine binding site 1 out of 3 in the Design, Synthesis, and Biological Evaluation of Potent and Selective Class Iia Hdac Inhibitors As A Potential Therapy For Huntingtons Disease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Design, Synthesis, and Biological Evaluation of Potent and Selective Class Iia Hdac Inhibitors As A Potential Therapy For Huntingtons Disease within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2035

b:34.0
occ:1.00
 F26 A:9F42035 0.0 34.0 1.0
C23 A:9F42035 1.3 33.6 1.0
C22 A:9F42035 2.4 33.2 1.0
C24 A:9F42035 2.4 33.6 1.0
N25 A:9F42035 3.6 33.3 1.0
N21 A:9F42035 3.6 33.0 1.0
C20 A:9F42035 4.0 33.0 1.0

Fluorine binding site 2 out of 3 in 4cbt

Go back to Fluorine Binding Sites List in 4cbt
Fluorine binding site 2 out of 3 in the Design, Synthesis, and Biological Evaluation of Potent and Selective Class Iia Hdac Inhibitors As A Potential Therapy For Huntingtons Disease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Design, Synthesis, and Biological Evaluation of Potent and Selective Class Iia Hdac Inhibitors As A Potential Therapy For Huntingtons Disease within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2034

b:34.7
occ:1.00
 F26 B:9F42034 0.0 34.7 1.0
C23 B:9F42034 1.3 33.7 1.0
C24 B:9F42034 2.4 33.4 1.0
C22 B:9F42034 2.4 33.4 1.0
N25 B:9F42034 3.6 33.0 1.0
N21 B:9F42034 3.6 33.1 1.0
C20 B:9F42034 4.0 32.5 1.0

Fluorine binding site 3 out of 3 in 4cbt

Go back to Fluorine Binding Sites List in 4cbt
Fluorine binding site 3 out of 3 in the Design, Synthesis, and Biological Evaluation of Potent and Selective Class Iia Hdac Inhibitors As A Potential Therapy For Huntingtons Disease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Design, Synthesis, and Biological Evaluation of Potent and Selective Class Iia Hdac Inhibitors As A Potential Therapy For Huntingtons Disease within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F2035

b:38.5
occ:1.00
 F26 C:9F42035 0.0 38.5 1.0
C23 C:9F42035 1.3 38.2 1.0
C24 C:9F42035 2.4 38.3 1.0
C22 C:9F42035 2.4 38.1 1.0
N25 C:9F42035 3.6 38.1 1.0
N21 C:9F42035 3.6 38.0 1.0
C20 C:9F42035 4.0 37.8 1.0

Reference:

R.W.Burli, C.A.Luckhurst, O.Aziz, K.L.Matthews, D.Yates, K.A.Lyons, M.Beconi, G.Mcallister, P.Breccia, A.J.Stott, S.D.Penrose, M.Wall, M.B.A.C.Lamers, P.Leonard, I.Mueller, C.M.Richardson, R.Jarvis, L.Stones, S.Hughes, G.Wishart, A.F.Haughan, C.O'connell, T.Mead, H.Mcneil, J.Vann, J.Mangette, M.Maillard, V.Beaumont, I.Munoz-Sanjuan, C.Dominguez. Design, Synthesis, and Biological Evaluation of Potent and Selective Class Iia Histone Deacetylase (Hdac) Inhibitors As A Potential Therapy For Huntington'S Disease. J.Med.Chem. V. 56 9934 2013.
ISSN: ISSN 0022-2623
PubMed: 24261862
DOI: 10.1021/JM4011884
Page generated: Sun Dec 13 12:00:20 2020

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