Fluorine in PDB 3krr: Crystal Structure of JAK2 Complexed with A Potent Quinoxaline Atp Site Inhibitor

All present enzymatic activity of Crystal Structure of JAK2 Complexed with A Potent Quinoxaline Atp Site Inhibitor:
2.7.10.2;

The structure of Crystal Structure of JAK2 Complexed with A Potent Quinoxaline Atp Site Inhibitor, PDB code: 3krr was solved by G.A.Tavares, M.Gerspacher, M.Kroemer, C.Scheufler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	93.312, 103.009, 68.739, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 20.6

The binding sites of Fluorine atom in the Crystal Structure of JAK2 Complexed with A Potent Quinoxaline Atp Site Inhibitor (pdb code 3krr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of JAK2 Complexed with A Potent Quinoxaline Atp Site Inhibitor, PDB code: 3krr:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of JAK2 Complexed with A Potent Quinoxaline Atp Site 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 JAK2 Complexed with A Potent Quinoxaline Atp Site Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:22.8 occ:1.00 F1 A:DQX1 0.0 22.8 1.0 C2 A:DQX1 1.3 20.8 1.0 C8 A:DQX1 2.3 15.5 1.0 C3 A:DQX1 2.4 19.7 1.0 C48 A:DQX1 2.9 20.2 1.0 C52 A:DQX1 3.1 22.4 1.0 CA A:GLY856 3.1 23.1 1.0 O A:HOH82 3.3 27.8 1.0 N A:GLY856 3.4 21.6 1.0 O A:LEU855 3.4 23.3 1.0 C A:LEU855 3.5 22.2 1.0 N51 A:DQX1 3.5 24.1 1.0 C7 A:DQX1 3.6 15.0 1.0 C4 A:DQX1 3.7 20.5 1.0 C A:GLY856 4.0 22.9 1.0 C5 A:DQX1 4.1 16.1 1.0 CB A:VAL863 4.2 17.1 1.0 CB A:LEU855 4.3 20.2 1.0 O A:HOH85 4.4 30.2 1.0 O A:GLY856 4.4 21.4 1.0 CG2 A:VAL863 4.4 17.8 1.0 C55 A:DQX1 4.5 27.4 1.0 CA A:LEU855 4.6 21.4 1.0 C62 A:DQX1 4.7 22.2 1.0 N A:LYS857 4.7 24.4 1.0 F47 A:DQX1 4.8 18.8 1.0 C10 A:DQX1 4.9 15.5 1.0 N12 A:DQX1 4.9 14.4 1.0 CG1 A:VAL863 5.0 14.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of JAK2 Complexed with A Potent Quinoxaline Atp Site Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of JAK2 Complexed with A Potent Quinoxaline Atp Site Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:18.8 occ:1.00 F47 A:DQX1 0.0 18.8 1.0 C4 A:DQX1 1.3 20.5 1.0 C5 A:DQX1 2.4 16.1 1.0 C3 A:DQX1 2.4 19.7 1.0 C48 A:DQX1 2.9 20.2 1.0 C62 A:DQX1 3.1 22.2 1.0 CB A:ASP994 3.4 17.4 1.0 OD1 A:ASN981 3.5 22.6 1.0 N51 A:DQX1 3.5 24.1 1.0 CA A:ASN981 3.6 16.4 1.0 C7 A:DQX1 3.6 15.0 1.0 O A:ARG980 3.7 15.4 1.0 C2 A:DQX1 3.7 20.8 1.0 CG A:ASP994 4.1 18.6 1.0 C8 A:DQX1 4.2 15.5 1.0 O A:GLY993 4.2 15.9 1.0 CB A:ASN981 4.2 16.3 1.0 CG A:ASN981 4.2 21.4 1.0 C A:ASN981 4.3 15.2 1.0 C A:GLY993 4.3 15.6 1.0 OD1 A:ASP994 4.3 17.7 1.0 O A:ASN981 4.4 15.5 1.0 N A:ASP994 4.4 15.9 1.0 CA A:ASP994 4.5 16.6 1.0 C A:ARG980 4.5 17.5 1.0 N A:ASN981 4.5 16.1 1.0 C59 A:DQX1 4.6 25.2 1.0 C52 A:DQX1 4.7 22.4 1.0 F1 A:DQX1 4.8 22.8 1.0 C10 A:DQX1 4.8 15.5 1.0 O A:HOH85 4.9 30.2 1.0 O A:HOH10 5.0 21.1 1.0 OD2 A:ASP994 5.0 16.4 1.0

F.Baffert, C.H.Regnier, A.De Pover, C.Pissot-Soldermann, G.A.Tavares, F.Blasco, J.Brueggen, P.Chene, P.Drueckes, D.Erdmann, P.Furet, M.Gerspacher, M.Lang, D.Ledieu, L.Nolan, S.Ruetz, J.Trappe, E.Vangrevelinghe, M.Wartmann, L.Wyder, F.Hofmann, T.Radimerski. Potent and Selective Inhibition of Polycythemia By the Quinoxaline JAK2 Inhibitor Nvp-BSK805 Mol.Cancer Ther. V. 9 1945 2010.
ISSN: ISSN 1535-7163
PubMed: 20587663
DOI: 10.1158/1535-7163.MCT-10-0053