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Fluorine in PDB 4yps: (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: 4yps 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) 34.36 / 2.10
Space group H 3 2
Cell size a, b, c (Å), α, β, γ (°) 106.481, 106.481, 204.511, 90.00, 90.00, 120.00
R / Rfree (%) 20.1 / 25.7

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 4yps). 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: 4yps:

Fluorine binding site 1 out of 1 in 4yps

Go back to Fluorine Binding Sites List in 4yps
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:82.7
occ:1.00
 F A:4F6801 0.0 82.7 1.0
C1 A:4F6801 1.3 71.9 1.0
C2 A:4F6801 2.4 69.6 1.0
C6 A:4F6801 2.4 65.7 1.0
H1 A:4F6801 2.6 83.5 1.0
H4 A:4F6801 2.6 78.8 1.0
CD2 A:LEU657 3.1 41.2 1.0
O A:ARG654 3.1 43.9 1.0
CB A:ASP596 3.5 45.3 1.0
C3 A:4F6801 3.6 62.6 1.0
C5 A:4F6801 3.7 58.4 1.0
O A:CYS656 3.7 42.1 1.0
CG A:LEU657 3.9 51.6 1.0
CA A:ASN655 4.0 46.5 1.0
C A:ARG654 4.1 48.2 1.0
C4 A:4F6801 4.1 70.5 1.0
C A:ASN655 4.1 48.1 1.0
CA A:ASP596 4.3 43.5 1.0
C A:CYS656 4.4 48.1 1.0
N A:CYS656 4.4 42.3 1.0
O A:ASN655 4.5 46.8 1.0
H2 A:4F6801 4.5 75.1 1.0
N A:ASN655 4.5 44.8 1.0
H10 A:4F6801 4.6 70.2 1.0
CG A:ASP596 4.7 47.8 1.0
CD1 A:LEU657 4.7 52.2 1.0
C7 A:4F6801 4.9 56.3 1.0
OD1 A:ASN655 4.9 55.1 1.0
N2 A:4F6801 5.0 48.2 1.0
CA A:CYS656 5.0 40.6 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 07:04:19 2024

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