Fluorine in PDB 5ut4: JAK2 JH2 in Complex with Nvp-BSK805

All present enzymatic activity of JAK2 JH2 in Complex with Nvp-BSK805:
2.7.10.2;

The structure of JAK2 JH2 in Complex with Nvp-BSK805, PDB code: 5ut4 was solved by D.E.Puleo, J.Schlessinger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.12 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.346, 57.155, 60.758, 90.00, 110.28, 90.00
R / Rfree (%)	17.9 / 22

The binding sites of Fluorine atom in the JAK2 JH2 in Complex with Nvp-BSK805 (pdb code 5ut4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the JAK2 JH2 in Complex with Nvp-BSK805, PDB code: 5ut4:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the JAK2 JH2 in Complex with Nvp-BSK805


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of JAK2 JH2 in Complex with Nvp-BSK805 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:47.0 occ:1.00 F1 A:DQX901 0.0 47.0 1.0 C2 A:DQX901 1.4 44.8 1.0 C8 A:DQX901 2.4 40.7 1.0 C3 A:DQX901 2.4 46.6 1.0 C48 A:DQX901 2.9 51.7 1.0 C62 A:DQX901 3.1 59.6 1.0 O A:LEU551 3.4 36.8 1.0 N51 A:DQX901 3.5 57.6 1.0 C A:LEU551 3.5 35.2 1.0 CB A:LEU551 3.6 33.2 1.0 C4 A:DQX901 3.7 43.4 1.0 C7 A:DQX901 3.7 38.8 1.0 CG2 A:ILE559 3.7 26.6 1.0 N A:GLY552 3.7 36.2 1.0 CD1 A:ILE559 3.8 35.1 1.0 CB A:ILE559 3.8 33.6 1.0 CA A:GLY552 3.9 36.5 1.0 O A:HOH1057 4.1 37.5 1.0 C5 A:DQX901 4.2 40.9 1.0 CA A:LEU551 4.2 31.7 1.0 C A:GLY552 4.3 37.5 1.0 C52 A:DQX901 4.4 58.6 1.0 CG1 A:ILE559 4.4 36.0 1.0 C59 A:DQX901 4.5 61.0 1.0 N A:GLN553 4.6 38.5 1.0 F47 A:DQX901 4.8 43.1 1.0 O A:GLY552 4.8 34.7 1.0 N12 A:DQX901 4.8 33.4 1.0 CG A:LEU551 4.9 34.3 1.0 C10 A:DQX901 4.9 35.2 1.0 C29 A:DQX901 5.0 34.7 1.0

Fluorine binding site 2 out of 2 in the JAK2 JH2 in Complex with Nvp-BSK805


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of JAK2 JH2 in Complex with Nvp-BSK805 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:43.1 occ:1.00 F47 A:DQX901 0.0 43.1 1.0 C4 A:DQX901 1.3 43.4 1.0 C3 A:DQX901 2.4 46.6 1.0 C5 A:DQX901 2.4 40.9 1.0 C48 A:DQX901 2.9 51.7 1.0 C52 A:DQX901 3.0 58.6 1.0 O A:LYS677 3.1 31.0 1.0 N51 A:DQX901 3.5 57.6 1.0 OG A:SER633 3.5 37.0 1.0 C7 A:DQX901 3.7 38.8 1.0 C2 A:DQX901 3.7 44.8 1.0 CB A:LYS677 3.7 26.6 1.0 C A:LYS677 3.8 29.0 1.0 C8 A:DQX901 4.1 40.7 1.0 OD1 A:ASN678 4.2 33.9 1.0 CA A:LYS677 4.3 27.2 1.0 C55 A:DQX901 4.4 59.1 1.0 C62 A:DQX901 4.6 59.6 1.0 N A:ASN678 4.7 27.5 1.0 CB A:SER633 4.7 35.4 1.0 F1 A:DQX901 4.8 47.0 1.0 O A:HOH1057 4.8 37.5 1.0 C10 A:DQX901 5.0 35.2 1.0

A.S.Newton, L.Deiana, D.E.Puleo, J.A.Cisneros, K.J.Cutrona, J.Schlessinger, W.L.Jorgensen. JAK2 JH2 Fluorescence Polarization Assay and Crystal Structures For Complexes with Three Small Molecules. Acs Med Chem Lett V. 8 614 2017.
ISSN: ISSN 1948-5875
PubMed: 28626520
DOI: 10.1021/ACSMEDCHEMLETT.7B00154