Fluorine in PDB 8ex2: Crystal Structure of JAK2 JH2 (Pseudokinase Domain) in Complex with HTSA3

All present enzymatic activity of Crystal Structure of JAK2 JH2 (Pseudokinase Domain) in Complex with HTSA3:
2.7.10.2;

The structure of Crystal Structure of JAK2 JH2 (Pseudokinase Domain) in Complex with HTSA3, PDB code: 8ex2 was solved by P.Sampathkumar, S.R.Hubbard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.02 / 1.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	92.169, 57.423, 60.523, 90, 94.55, 90
R / Rfree (%)	16.9 / 20.3

The binding sites of Fluorine atom in the Crystal Structure of JAK2 JH2 (Pseudokinase Domain) in Complex with HTSA3 (pdb code 8ex2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of JAK2 JH2 (Pseudokinase Domain) in Complex with HTSA3, PDB code: 8ex2:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of JAK2 JH2 (Pseudokinase Domain) in Complex with HTSA3


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 JH2 (Pseudokinase Domain) in Complex with HTSA3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:16.3 occ:1.00 FAR A:Q2Q901 0.0 16.3 1.0 CAQ A:Q2Q901 1.3 16.4 1.0 FAS A:Q2Q901 2.2 16.9 1.0 FAT A:Q2Q901 2.2 16.4 1.0 CAO A:Q2Q901 2.3 13.8 1.0 HE2 A:LYS581 2.5 32.0 1.0 HD12 A:ILE559 2.8 24.3 1.0 HAZ A:Q2Q901 3.0 20.9 1.0 CAN A:Q2Q901 3.0 15.8 1.0 CAU A:Q2Q901 3.1 14.8 1.0 CAZ A:Q2Q901 3.1 17.4 1.0 HE3 A:LYS581 3.2 32.0 1.0 CE A:LYS581 3.2 26.6 1.0 HG23 A:ILE559 3.2 18.2 1.0 HD12 A:LEU579 3.4 17.2 1.0 NAP A:Q2Q901 3.4 14.8 1.0 CD1 A:ILE559 3.6 20.2 1.0 HZ2 A:LYS581 3.7 30.4 1.0 H161 A:Q2Q901 3.7 17.7 1.0 HD13 A:ILE559 3.8 24.3 1.0 HG12 A:ILE559 3.8 15.5 1.0 NZ A:LYS581 4.0 25.3 1.0 O A:HOH1021 4.0 26.2 1.0 CG2 A:ILE559 4.1 15.1 1.0 CAV A:Q2Q901 4.1 17.2 1.0 HG2 A:LYS581 4.1 26.1 1.0 CAY A:Q2Q901 4.1 20.2 1.0 HG22 A:ILE559 4.2 18.2 1.0 CG1 A:ILE559 4.2 12.9 1.0 HD21 A:LEU579 4.2 12.2 1.0 CAL A:Q2Q901 4.3 14.2 1.0 HZ1 A:LYS581 4.3 30.4 1.0 CD1 A:LEU579 4.4 14.3 1.0 HD11 A:ILE559 4.4 24.3 1.0 HG A:LEU579 4.4 14.9 1.0 CD A:LYS581 4.4 16.1 1.0 NAK A:Q2Q901 4.4 13.0 1.0 HAV A:Q2Q901 4.5 20.7 1.0 HAY A:Q2Q901 4.5 24.2 1.0 HD23 A:LEU680 4.6 20.2 1.0 CG A:LYS581 4.7 21.8 1.0 HD3 A:LYS581 4.7 19.3 1.0 HZ3 A:LYS581 4.7 30.4 1.0 OG A:SER698 4.7 23.4 1.0 CB A:ILE559 4.7 15.7 1.0 HD13 A:LEU680 4.8 31.9 1.0 HG21 A:ILE559 4.8 18.2 1.0 HD11 A:LEU579 4.8 17.2 1.0 CG A:LEU579 4.8 12.4 1.0 HG3 A:LYS581 4.8 26.1 1.0 HD13 A:LEU579 4.9 17.2 1.0 CAW A:Q2Q901 4.9 19.8 1.0 CAX A:Q2Q901 4.9 19.1 1.0 O A:HOH1005 5.0 18.9 1.0 CD2 A:LEU579 5.0 10.2 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of JAK2 JH2 (Pseudokinase Domain) in Complex with HTSA3


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 JH2 (Pseudokinase Domain) in Complex with HTSA3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:16.9 occ:1.00 FAS A:Q2Q901 0.0 16.9 1.0 CAQ A:Q2Q901 1.3 16.4 1.0 FAT A:Q2Q901 2.2 16.4 1.0 FAR A:Q2Q901 2.2 16.3 1.0 CAO A:Q2Q901 2.3 13.8 1.0 H161 A:Q2Q901 2.4 17.7 1.0 HE3 A:LYS581 2.5 32.0 1.0 NAP A:Q2Q901 2.6 14.8 1.0 HZ2 A:LYS581 2.8 30.4 1.0 HE2 A:LYS581 2.9 32.0 1.0 O A:HOH1005 2.9 18.9 1.0 CE A:LYS581 3.0 26.6 1.0 HD12 A:LEU579 3.1 17.2 1.0 OG A:SER698 3.1 23.4 1.0 HD13 A:LEU680 3.2 31.9 1.0 HG A:SER698 3.2 28.1 1.0 O A:HOH1125 3.3 17.8 1.0 NZ A:LYS581 3.4 25.3 1.0 HG A:LEU579 3.4 14.9 1.0 CAN A:Q2Q901 3.7 15.8 1.0 HB2 A:SER698 3.7 20.1 1.0 O A:HOH1021 3.8 26.2 1.0 HZ3 A:LYS581 3.8 30.4 1.0 CD1 A:LEU579 3.8 14.3 1.0 CB A:SER698 3.9 16.8 1.0 NAK A:Q2Q901 4.0 13.0 1.0 HD13 A:LEU579 4.0 17.2 1.0 HZ1 A:LYS581 4.0 30.4 1.0 CG A:LEU579 4.1 12.4 1.0 HB3 A:SER698 4.1 20.1 1.0 HD23 A:LEU680 4.1 20.2 1.0 CD1 A:LEU680 4.1 26.6 1.0 OE1 A:GLN626 4.2 28.5 1.0 HAZ A:Q2Q901 4.3 20.9 1.0 HD12 A:LEU680 4.3 31.9 1.0 HD21 A:LEU579 4.4 12.2 1.0 CD A:LYS581 4.4 16.1 1.0 CAL A:Q2Q901 4.5 14.2 1.0 CAU A:Q2Q901 4.5 14.8 1.0 HD11 A:LEU680 4.6 31.9 1.0 HG23 A:ILE559 4.6 18.2 1.0 HD11 A:LEU579 4.6 17.2 1.0 CAZ A:Q2Q901 4.7 17.4 1.0 HG2 A:LYS581 4.7 26.1 1.0 HG3 A:LYS581 4.7 26.1 1.0 HD2 A:LYS581 4.8 19.3 1.0 CD2 A:LEU579 4.9 10.2 1.0 CG A:LYS581 4.9 21.8 1.0 CD2 A:LEU680 4.9 16.8 1.0 HD12 A:ILE559 5.0 24.3 1.0 HD3 A:LYS581 5.0 19.3 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of JAK2 JH2 (Pseudokinase Domain) in Complex with HTSA3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of JAK2 JH2 (Pseudokinase Domain) in Complex with HTSA3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:16.4 occ:1.00 FAT A:Q2Q901 0.0 16.4 1.0 CAQ A:Q2Q901 1.4 16.4 1.0 FAS A:Q2Q901 2.2 16.9 1.0 FAR A:Q2Q901 2.2 16.3 1.0 CAO A:Q2Q901 2.4 13.8 1.0 HAZ A:Q2Q901 2.5 20.9 1.0 HD23 A:LEU680 3.0 20.2 1.0 CAN A:Q2Q901 3.2 15.8 1.0 HD13 A:LEU680 3.2 31.9 1.0 CAZ A:Q2Q901 3.3 17.4 1.0 NAP A:Q2Q901 3.3 14.8 1.0 O A:HOH1021 3.4 26.2 1.0 HB3 A:SER698 3.5 20.1 1.0 H161 A:Q2Q901 3.5 17.7 1.0 HA A:ASN678 3.5 15.7 1.0 HB2 A:SER698 3.6 20.1 1.0 OG A:SER698 3.6 23.4 1.0 CAU A:Q2Q901 3.6 14.8 1.0 HZ2 A:LYS581 3.7 30.4 1.0 CB A:SER698 3.8 16.8 1.0 HE2 A:LYS581 3.9 32.0 1.0 CD2 A:LEU680 3.9 16.8 1.0 O A:LYS677 4.1 14.1 1.0 CD1 A:LEU680 4.1 26.6 1.0 HG A:SER698 4.1 28.1 1.0 HE3 A:LYS581 4.3 32.0 1.0 HG A:LEU680 4.3 17.0 1.0 OD1 A:ASN678 4.3 25.2 1.0 HD22 A:LEU680 4.3 20.2 1.0 NAK A:Q2Q901 4.4 13.0 1.0 CG A:LEU680 4.4 14.1 1.0 CE A:LYS581 4.4 26.6 1.0 CAL A:Q2Q901 4.4 14.2 1.0 NZ A:LYS581 4.4 25.3 1.0 CAY A:Q2Q901 4.4 20.2 1.0 CA A:ASN678 4.5 13.1 1.0 HD21 A:LEU680 4.5 20.2 1.0 HD12 A:LEU680 4.5 31.9 1.0 HG A:SER633 4.6 20.3 1.0 HAY A:Q2Q901 4.7 24.2 1.0 HD12 A:ILE559 4.7 24.3 1.0 O A:HOH1005 4.7 18.9 1.0 HD11 A:LEU680 4.8 31.9 1.0 HZ1 A:LYS581 4.8 30.4 1.0 O A:HOH1125 4.9 17.8 1.0 HD12 A:LEU579 4.9 17.2 1.0 C A:ASN678 4.9 13.0 1.0 O A:ASN678 5.0 12.9 1.0 CAV A:Q2Q901 5.0 17.2 1.0

A.T.Virtanen, T.Haikarainen, P.Sampathkumar, M.Palmroth, S.Liukkonen, J.Liu, N.Nekhotiaeva, S.R.Hubbard, O.Silvennoinen. Identification of Novel Small Molecule Ligands For JAK2 Pseudokinase Domain. Pharmaceuticals V. 16 2023.
ISSN: ESSN 1424-8247
PubMed: 36678572
DOI: 10.3390/PH16010075