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Fluorine in PDB 4yne: (R)-2-Phenylpyrrolidine Substitute Imidazopyridazines: A New Class of Potent and Selective Pan-Trk Inhibitors

Enzymatic activity of (R)-2-Phenylpyrrolidine Substitute Imidazopyridazines: A New Class of Potent and Selective Pan-Trk Inhibitors

All present enzymatic activity of (R)-2-Phenylpyrrolidine Substitute Imidazopyridazines: A New Class of Potent and Selective Pan-Trk Inhibitors:
2.7.10.1;

Protein crystallography data

The structure of (R)-2-Phenylpyrrolidine Substitute Imidazopyridazines: A New Class of Potent and Selective Pan-Trk Inhibitors, PDB code: 4yne was solved by A.Kreusch, P.Rucker, V.Molteni, J.Loren, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.13 / 2.02
Space group H 3 2
Cell size a, b, c (Å), α, β, γ (°) 105.747, 105.747, 204.684, 90.00, 90.00, 120.00
R / Rfree (%) 18.3 / 21.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the (R)-2-Phenylpyrrolidine Substitute Imidazopyridazines: A New Class of Potent and Selective Pan-Trk Inhibitors (pdb code 4yne). 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 (R)-2-Phenylpyrrolidine Substitute Imidazopyridazines: A New Class of Potent and Selective Pan-Trk Inhibitors, PDB code: 4yne:

Fluorine binding site 1 out of 1 in 4yne

Go back to Fluorine Binding Sites List in 4yne
Fluorine binding site 1 out of 1 in the (R)-2-Phenylpyrrolidine Substitute Imidazopyridazines: A New Class of Potent and Selective Pan-Trk Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of (R)-2-Phenylpyrrolidine Substitute Imidazopyridazines: A New Class of Potent and Selective Pan-Trk Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:41.8
occ:1.00
 F1 A:4EK801 0.0 41.8 1.0
C2 A:4EK801 1.3 42.4 1.0
C3 A:4EK801 2.3 47.2 1.0
C7 A:4EK801 2.4 36.7 1.0
C A:ASN655 3.1 40.2 1.0
O A:ASN655 3.1 38.4 1.0
CA A:GLY667 3.3 38.3 1.0
C A:GLY667 3.3 41.9 1.0
N A:ASP668 3.4 37.7 1.0
CG A:LEU657 3.4 39.1 1.0
CA A:ASN655 3.5 38.4 1.0
N A:CYS656 3.6 36.9 1.0
C4 A:4EK801 3.6 46.5 1.0
C6 A:4EK801 3.6 38.7 1.0
CD2 A:LEU657 3.7 36.0 1.0
O A:CYS656 3.8 36.0 1.0
C A:CYS656 3.8 38.8 1.0
CB A:ASP668 3.8 38.2 1.0
N A:GLY667 3.8 40.7 1.0
O A:GLY667 3.9 42.7 1.0
CD1 A:LEU657 3.9 40.3 1.0
CA A:CYS656 4.0 37.5 1.0
O A:ARG654 4.0 40.6 1.0
C5 A:4EK801 4.1 45.4 1.0
CA A:ASP668 4.2 40.6 1.0
N A:LEU657 4.4 39.4 1.0
N A:ASN655 4.5 39.1 1.0
CB A:ASN655 4.5 41.8 1.0
C A:ARG654 4.6 41.2 1.0
CB A:LEU657 4.7 36.5 1.0
OD1 A:ASN655 4.8 44.4 1.0
C8 A:4EK801 4.9 43.0 1.0
CA A:LEU657 4.9 40.1 1.0

Reference:

H.S.Choi, P.V.Rucker, Z.Wang, Y.Fan, P.Albaugh, G.Chopiuk, F.Gessier, F.Sun, F.Adrian, G.Liu, T.Hood, N.Li, Y.Jia, J.Che, S.Mccormack, A.Li, J.Li, A.Steffy, A.Culazzo, C.Tompkins, V.Phung, A.Kreusch, M.Lu, B.Hu, A.Chaudhary, M.Prashad, T.Tuntland, B.Liu, J.Harris, H.M.Seidel, J.Loren, V.Molteni. (R)-2-Phenylpyrrolidine Substituted Imidazopyridazines: A New Class of Potent and Selective Pan-Trk Inhibitors. Acs Med.Chem.Lett. V. 6 562 2015.
ISSN: ISSN 1948-5875
PubMed: 26005534
DOI: 10.1021/ACSMEDCHEMLETT.5B00050
Page generated: Thu Aug 1 07:04:18 2024

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