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Fluorine in PDB 4rio: Crystal Structure of JAK3 Kinase Domain in Complex with A Pyrrolopyridazine Carboxamide Inhibitor

Enzymatic activity of Crystal Structure of JAK3 Kinase Domain in Complex with A Pyrrolopyridazine Carboxamide Inhibitor

All present enzymatic activity of Crystal Structure of JAK3 Kinase Domain in Complex with A Pyrrolopyridazine Carboxamide Inhibitor:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of JAK3 Kinase Domain in Complex with A Pyrrolopyridazine Carboxamide Inhibitor, PDB code: 4rio was solved by J.S.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.83 / 2.69
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 47.540, 75.440, 87.980, 90.00, 90.00, 90.00
R / Rfree (%) 21.5 / 28.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of JAK3 Kinase Domain in Complex with A Pyrrolopyridazine Carboxamide Inhibitor (pdb code 4rio). 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 Crystal Structure of JAK3 Kinase Domain in Complex with A Pyrrolopyridazine Carboxamide Inhibitor, PDB code: 4rio:

Fluorine binding site 1 out of 1 in 4rio

Go back to Fluorine Binding Sites List in 4rio
Fluorine binding site 1 out of 1 in the Crystal Structure of JAK3 Kinase Domain in Complex with A Pyrrolopyridazine Carboxamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of JAK3 Kinase Domain in Complex with A Pyrrolopyridazine Carboxamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:49.9
occ:1.00
F20 A:3QX4000 0.0 49.9 1.0
C18 A:3QX4000 1.4 45.4 1.0
C17 A:3QX4000 2.4 42.8 1.0
C19 A:3QX4000 2.4 45.7 1.0
C14 A:3QX4000 2.4 40.9 1.0
N13 A:3QX4000 2.7 36.9 1.0
C15 A:3QX4000 2.9 41.6 1.0
O12 A:3QX4000 3.2 37.8 1.0
C16 A:3QX4000 3.2 42.7 1.0
O A:HOH4113 3.3 36.6 1.0
CB A:ASP967 3.8 44.1 1.0
C6 A:3QX4000 4.0 36.0 1.0
N A:ASP967 4.0 40.0 1.0
CA A:ASP967 4.1 41.5 1.0
C10 A:3QX4000 4.2 37.4 1.0
OD1 A:ASP967 4.3 63.9 1.0
CG A:ASP967 4.4 61.6 1.0
C1 A:3QX4000 4.6 36.4 1.0
CB A:ALA966 4.6 36.5 1.0
CG2 A:VAL836 4.7 52.7 1.0
OD1 A:ASN954 4.8 47.5 1.0
C A:ALA966 4.9 42.1 1.0

Reference:

J.J.Duan, Z.Lu, B.Jiang, B.V.Yang, L.M.Doweyko, D.S.Nirschl, L.E.Haque, S.Lin, G.Brown, J.Hynes, J.S.Tokarski, J.S.Sack, J.Khan, J.S.Lippy, R.F.Zhang, S.Pitt, G.Shen, W.J.Pitts, P.H.Carter, J.C.Barrish, S.G.Nadler, L.M.Salter-Cid, M.Mckinnon, A.Fura, G.L.Schieven, S.T.Wrobleski. Discovery of Pyrrolo[1,2-B]Pyridazine-3-Carboxamides As Janus Kinase (Jak) Inhibitors. Bioorg.Med.Chem.Lett. V. 24 5721 2014.
ISSN: ISSN 0960-894X
PubMed: 25453808
DOI: 10.1016/J.BMCL.2014.10.061
Page generated: Sun Dec 13 12:12:05 2020

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