Fluorine in PDB 5tr6: Discovery of Tak-659, An Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (Syk)

Enzymatic activity of Discovery of Tak-659, An Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (Syk)

All present enzymatic activity of Discovery of Tak-659, An Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (Syk):
2.7.10.2;

Protein crystallography data

The structure of Discovery of Tak-659, An Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (Syk), PDB code: 5tr6 was solved by J.Yano, A.Jennings, B.Lam, I.D.Hoffman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.93
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 39.941, 85.283, 90.283, 90.00, 90.00, 90.00
R / Rfree (%) 19.3 / 21.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Discovery of Tak-659, An Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (Syk) (pdb code 5tr6). 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 Discovery of Tak-659, An Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (Syk), PDB code: 5tr6:

Fluorine binding site 1 out of 1 in 5tr6

Go back to Fluorine Binding Sites List in 5tr6
Fluorine binding site 1 out of 1 in the Discovery of Tak-659, An Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (Syk)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of Tak-659, An Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (Syk) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:23.7
occ:1.00
 F21 A:7KG701 0.0 23.7 1.0
C20 A:7KG701 1.3 22.2 1.0
C22 A:7KG701 2.3 22.1 1.0
C9 A:7KG701 2.4 22.2 1.0
N10 A:7KG701 2.8 21.9 1.0
OG A:SER511 2.9 25.6 1.0
C23 A:7KG701 3.0 22.0 1.0
OD1 A:ASP512 3.4 23.8 1.0
O A:HOH907 3.5 48.4 1.0
OD2 A:ASP512 3.5 22.2 1.0
N8 A:7KG701 3.6 22.2 1.0
C27 A:7KG701 3.6 22.0 1.0
CG A:ASP512 3.7 22.4 1.0
CE A:MET448 3.9 28.3 1.0
SD A:MET448 4.0 27.7 1.0
C7 A:7KG701 4.1 22.0 1.0
CB A:SER511 4.3 22.6 1.0
C11 A:7KG701 4.3 22.2 1.0
N A:ASP512 4.3 21.2 1.0
N24 A:7KG701 4.4 21.8 1.0
CD1 A:LEU501 4.5 26.0 1.0
C25 A:7KG701 4.6 22.1 1.0
CA A:ASP512 4.7 21.5 1.0
CB A:ASP512 4.8 21.7 1.0
CG2 A:VAL385 4.9 31.3 1.0
N19 A:7KG701 4.9 19.8 1.0
O A:HOH808 5.0 29.7 1.0
C17 A:7KG701 5.0 21.1 1.0

Reference:

B.Lam, Y.Arikawa, J.Cramlett, Q.Dong, R.De Jong, V.Feher, C.E.Grimshaw, P.J.Farrell, I.D.Hoffman, A.Jennings, B.Jones, J.Matuszkiewicz, J.Miura, H.Miyake, S.R.Natala, L.Shi, M.Takahashi, E.Taylor, C.Wyrick, J.Yano, J.Zalevsky, Z.Nie. Discovery of Tak-659 An Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (Syk). Bioorg. Med. Chem. Lett. V. 26 5947 2016.
ISSN: ESSN 1464-3405
PubMed: 27839918
DOI: 10.1016/J.BMCL.2016.10.087
Page generated: Sun Dec 13 12:38:27 2020

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