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Fluorine in PDB 5bvo: Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors

Enzymatic activity of Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors

All present enzymatic activity of Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors:
2.7.10.1;

Protein crystallography data

The structure of Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors, PDB code: 5bvo was solved by C.Murray, V.Berdini, I.Buck, M.Carr, A.Cleasby, J.Coyle, J.Curry, J.Day, K.Hearn, A.Iqbal, L.Lee, V.Martins, P.Mortenson, J.Munck, L.Page, S.Patel, S.Roomans, T.Kirsten, G.Saxty, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.58 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 61.921, 78.360, 75.732, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 24.6

Other elements in 5bvo:

The structure of Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors also contains other interesting chemical elements:

Iodine (I) 7 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors (pdb code 5bvo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors, PDB code: 5bvo:

Fluorine binding site 1 out of 1 in 5bvo

Go back to Fluorine Binding Sites List in 5bvo
Fluorine binding site 1 out of 1 in the Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1008

b:37.0
occ:0.93
 F10 A:4VE1008 0.0 37.0 0.9
C9 A:4VE1008 1.4 30.9 0.9
C8 A:4VE1008 2.4 31.0 0.9
C11 A:4VE1008 2.4 35.5 0.9
H39 A:4VE1008 2.5 32.5 0.9
H38 A:4VE1008 2.5 31.3 0.9
CD1 A:LEU679 3.4 37.5 1.0
CE2 A:PHE762 3.4 34.5 1.0
C12 A:4VE1008 3.6 35.4 0.9
C7 A:4VE1008 3.6 32.9 0.9
CZ A:PHE762 3.8 32.6 1.0
O A:HOH1210 3.8 31.6 1.0
CD2 A:HIS764 4.0 27.3 1.0
C13 A:4VE1008 4.1 35.0 0.9
H40 A:4VE1008 4.4 34.9 0.9
NE2 A:HIS764 4.4 27.3 1.0
CD2 A:PHE762 4.5 32.6 1.0
CD1 A:LEU757 4.7 25.0 1.0
CG A:LEU679 4.7 37.2 1.0
CB A:ASP784 4.8 31.2 1.0
CG A:HIS764 4.8 27.7 1.0
CD2 A:LEU679 4.9 38.0 1.0
N6 A:4VE1008 4.9 34.3 0.9
CD2 A:LEU757 4.9 27.9 1.0

Reference:

C.W.Murray, V.Berdini, I.M.Buck, M.E.Carr, A.Cleasby, J.E.Coyle, J.E.Curry, J.E.Day, P.J.Day, K.Hearn, A.Iqbal, L.Y.Lee, V.Martins, P.N.Mortenson, J.M.Munck, L.W.Page, S.Patel, S.Roomans, K.Smith, E.Tamanini, G.Saxty. Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors. Acs Med.Chem.Lett. V. 6 798 2015.
ISSN: ISSN 1948-5875
PubMed: 26191369
DOI: 10.1021/ACSMEDCHEMLETT.5B00143
Page generated: Thu Aug 1 08:22:45 2024

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