Fluorine in PDB 6da4: JAK3 with Cyanamide CP10

All present enzymatic activity of JAK3 with Cyanamide CP10:
2.7.10.2;

The structure of JAK3 with Cyanamide CP10, PDB code: 6da4 was solved by F.F.Vajdos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.83 / 2.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.384, 75.516, 89.621, 90.00, 90.00, 90.00
R / Rfree (%)	22.7 / 26.3

The binding sites of Fluorine atom in the JAK3 with Cyanamide CP10 (pdb code 6da4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the JAK3 with Cyanamide CP10, PDB code: 6da4:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the JAK3 with Cyanamide CP10


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of JAK3 with Cyanamide CP10 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:57.3 occ:1.00 F2 A:G4V1201 0.0 57.3 1.0 C15 A:G4V1201 1.3 58.0 1.0 O1 A:G4V1201 2.2 58.0 1.0 F1 A:G4V1201 2.2 59.3 1.0 C14 A:G4V1201 2.5 57.5 1.0 CA A:GLY829 3.4 47.9 1.0 C10 A:G4V1201 3.4 58.1 1.0 N A:LYS830 3.7 57.1 1.0 N4 A:G4V1201 3.7 58.1 1.0 O A:LYS830 3.7 67.7 1.0 C A:GLY829 4.0 55.7 1.0 C9 A:G4V1201 4.1 56.9 1.0 NZ A:LYS830 4.3 1.0 1.0 O A:LEU828 4.4 47.7 1.0 C2 A:G4V1201 4.4 56.5 1.0 N A:GLY829 4.6 46.8 1.0 C A:LYS830 4.7 68.2 1.0 NH2 A:ARG911 4.8 67.3 1.0 CA A:LYS830 4.8 59.2 1.0 C13 A:G4V1201 4.9 58.9 1.0 C A:LEU828 5.0 48.3 1.0

Fluorine binding site 2 out of 2 in the JAK3 with Cyanamide CP10


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of JAK3 with Cyanamide CP10 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:59.3 occ:1.00 F1 A:G4V1201 0.0 59.3 1.0 C15 A:G4V1201 1.3 58.0 1.0 O1 A:G4V1201 2.2 58.0 1.0 F2 A:G4V1201 2.2 57.3 1.0 C14 A:G4V1201 2.4 57.5 1.0 N4 A:G4V1201 3.0 58.1 1.0 C10 A:G4V1201 3.0 58.1 1.0 C9 A:G4V1201 3.3 56.9 1.0 C13 A:G4V1201 3.9 58.9 1.0 NH2 A:ARG911 4.0 67.3 1.0 SG A:CYS909 4.1 54.9 1.0 O A:ARG953 4.2 37.3 1.0 C2 A:G4V1201 4.2 56.5 1.0 C16 A:G4V1201 4.3 39.5 1.0 C3 A:G4V1201 4.6 53.5 1.0 O A:LYS830 4.8 67.7 1.0 N A:G4V1201 4.9 60.7 1.0 CZ A:ARG911 4.9 85.0 1.0

A.Casimiro-Garcia, J.I.Trujillo, F.Vajdos, B.Juba, M.E.Banker, A.Aulabaugh, P.Balbo, J.Bauman, J.Chrencik, J.W.Coe, R.Czerwinski, M.Dowty, J.D.Knafels, S.Kwon, L.Leung, S.Liang, R.P.Robinson, J.B.Telliez, R.Unwalla, X.Yang, A.Thorarensen. Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors. J. Med. Chem. V. 61 10665 2018.
ISSN: ISSN 1520-4804
PubMed: 30423248
DOI: 10.1021/ACS.JMEDCHEM.8B01308