Fluorine in PDB 7q7w: JAK2 in Complex with 4-(2-{[5-(Dimethylamino)Pentyl]Amino}-8-{[(2S)-1- Hydroxypropan-2-Yl]Amino}Quinazolin-6-Yl)-5-Ethyl-2-Fluorophenol

Enzymatic activity of JAK2 in Complex with 4-(2-{[5-(Dimethylamino)Pentyl]Amino}-8-{[(2S)-1- Hydroxypropan-2-Yl]Amino}Quinazolin-6-Yl)-5-Ethyl-2-Fluorophenol

All present enzymatic activity of JAK2 in Complex with 4-(2-{[5-(Dimethylamino)Pentyl]Amino}-8-{[(2S)-1- Hydroxypropan-2-Yl]Amino}Quinazolin-6-Yl)-5-Ethyl-2-Fluorophenol:
2.7.10.2;

Protein crystallography data

The structure of JAK2 in Complex with 4-(2-{[5-(Dimethylamino)Pentyl]Amino}-8-{[(2S)-1- Hydroxypropan-2-Yl]Amino}Quinazolin-6-Yl)-5-Ethyl-2-Fluorophenol, PDB code: 7q7w was solved by P.Rowland, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.32 / 1.85
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 93.1, 100.64, 67.38, 90, 90, 90
R / Rfree (%) 17.9 / 22.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the JAK2 in Complex with 4-(2-{[5-(Dimethylamino)Pentyl]Amino}-8-{[(2S)-1- Hydroxypropan-2-Yl]Amino}Quinazolin-6-Yl)-5-Ethyl-2-Fluorophenol (pdb code 7q7w). 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 JAK2 in Complex with 4-(2-{[5-(Dimethylamino)Pentyl]Amino}-8-{[(2S)-1- Hydroxypropan-2-Yl]Amino}Quinazolin-6-Yl)-5-Ethyl-2-Fluorophenol, PDB code: 7q7w:

Fluorine binding site 1 out of 1 in 7q7w

Go back to Fluorine Binding Sites List in 7q7w
Fluorine binding site 1 out of 1 in the JAK2 in Complex with 4-(2-{[5-(Dimethylamino)Pentyl]Amino}-8-{[(2S)-1- Hydroxypropan-2-Yl]Amino}Quinazolin-6-Yl)-5-Ethyl-2-Fluorophenol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of JAK2 in Complex with 4-(2-{[5-(Dimethylamino)Pentyl]Amino}-8-{[(2S)-1- Hydroxypropan-2-Yl]Amino}Quinazolin-6-Yl)-5-Ethyl-2-Fluorophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:34.2
occ:1.00
 F A:9HR4000 0.0 34.2 1.0
C5 A:9HR4000 1.4 31.7 1.0
C4 A:9HR4000 2.3 25.4 1.0
C6 A:9HR4000 2.4 32.5 1.0
O A:9HR4000 2.7 27.6 1.0
CG1 A:VAL911 3.0 36.8 1.0
N A:ASP994 3.1 26.3 1.0
C A:GLY993 3.1 30.0 1.0
CD2 A:PHE995 3.2 23.9 1.0
CA A:GLY993 3.3 25.9 1.0
C3 A:9HR4000 3.6 29.9 1.0
C7 A:9HR4000 3.6 30.4 1.0
N A:PHE995 3.7 26.7 1.0
CD2 A:LEU902 3.7 35.8 1.0
CA A:ASP994 3.7 26.1 1.0
O A:GLY993 3.8 28.8 1.0
CE2 A:PHE995 3.8 26.6 1.0
C2 A:9HR4000 4.1 28.1 1.0
C A:ASP994 4.1 30.0 1.0
CG A:PHE995 4.2 24.8 1.0
CE A:MET929 4.2 38.4 1.0
CB A:PHE995 4.4 24.3 1.0
CB A:VAL911 4.4 35.3 1.0
N A:GLY993 4.5 25.2 1.0
O A:ILE992 4.5 26.3 1.0
O A:HOH4201 4.6 34.4 1.0
CA A:PHE995 4.7 24.6 1.0
CD1 A:LEU902 4.7 38.1 1.0
CG A:LEU902 4.7 35.9 1.0
C8 A:9HR4000 4.9 32.0 1.0
CG2 A:VAL911 4.9 34.3 1.0
C A:ILE992 5.0 28.1 1.0

Reference:

C.R.Wellaway, I.R.Baldwin, P.Bamborough, D.Barker, M.A.Bartholomew, C.W.Chung, B.Dumpelfeld, J.P.Evans, N.J.Fazakerley, P.Homes, S.P.Keeling, X.Q.Lewell, F.W.Mcnab, J.Morley, D.Needham, M.Neu, A.J.M.Van Oosterhout, A.Pal, F.B.M.Reinhard, F.Rianjongdee, C.M.Robertson, P.Rowland, R.R.Shah, E.B.Sherriff, L.A.Sloan, S.Teague, D.A.Thomas, N.Wellaway, J.Wojno-Picon, J.M.Woolven, D.M.Coe. Investigation of Janus Kinase (Jak) Inhibitors For Lung Delivery and the Importance of Aldehyde Oxidase Metabolism. J.Med.Chem. V. 65 633 2022.
ISSN: ISSN 0022-2623
PubMed: 34928601
DOI: 10.1021/ACS.JMEDCHEM.1C01765
Page generated: Fri Aug 2 11:17:55 2024

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