Fluorine in PDB 6h8r: Crystal Structure of the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2

All present enzymatic activity of Crystal Structure of the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2:
3.1.3.48;

The structure of Crystal Structure of the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2, PDB code: 6h8r was solved by S.Hoerer, D.Fiegen, G.Schnapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.69 / 1.66
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.095, 64.375, 100.804, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 23.9

The binding sites of Fluorine atom in the Crystal Structure of the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2 (pdb code 6h8r). 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 the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2, PDB code: 6h8r:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2


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 the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:20.3 occ:0.82 F7 A:FWB602 0.0 20.3 0.8 C4 A:FWB602 1.3 20.9 0.8 F9 A:FWB602 2.1 21.6 0.8 F8 A:FWB602 2.1 21.0 0.8 C1 A:FWB602 2.3 18.7 0.8 C3 A:FWB602 2.8 19.1 0.8 OH A:TYR369 2.9 21.9 1.0 CB A:SER510 3.4 11.6 0.6 CB A:SER510 3.5 12.0 0.4 OG A:SER510 3.5 16.0 0.6 C2 A:FWB602 3.6 17.2 0.8 CE2 A:TYR369 3.6 15.3 1.0 CZ A:TYR369 3.6 20.5 1.0 NE2 A:GLN514 3.8 22.8 1.0 OG A:SER510 4.1 20.1 0.4 O A:HOH802 4.1 13.0 1.0 C6 A:FWB602 4.2 19.5 0.8 CG A:GLU479 4.4 22.5 1.0 CA A:SER510 4.5 8.0 0.4 O A:SER510 4.5 10.9 0.4 CA A:SER510 4.5 7.9 0.6 C A:SER510 4.6 10.8 0.4 C A:SER510 4.6 10.6 0.6 O A:SER510 4.6 10.7 0.6 CD A:GLN514 4.7 29.8 1.0 C5 A:FWB602 4.7 18.3 0.8 O A:HOH724 4.8 16.2 1.0 CD2 A:TYR369 4.8 14.4 1.0 CG1 A:VAL368 4.8 14.4 1.0 OE1 A:GLU479 4.9 21.3 1.0 CE1 A:TYR369 4.9 15.7 1.0 C10 A:FWB602 5.0 19.4 0.8 CA A:GLU479 5.0 12.3 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2


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 the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:21.0 occ:0.82 F8 A:FWB602 0.0 21.0 0.8 C4 A:FWB602 1.3 20.9 0.8 F9 A:FWB602 2.1 21.6 0.8 F7 A:FWB602 2.1 20.3 0.8 C1 A:FWB602 2.4 18.7 0.8 C2 A:FWB602 2.8 17.2 0.8 CE2 A:TYR369 3.1 15.3 1.0 CG1 A:VAL368 3.3 14.4 1.0 CD1 A:ILE492 3.3 23.3 1.0 OH A:TYR369 3.4 21.9 1.0 CZ A:TYR369 3.4 20.5 1.0 C3 A:FWB602 3.6 19.1 0.8 CD2 A:TYR369 4.0 14.4 1.0 C5 A:FWB602 4.1 18.3 0.8 O A:HOH802 4.4 13.0 1.0 CE1 A:TYR369 4.5 15.7 1.0 O A:HOH724 4.5 16.2 1.0 CB A:ALA482 4.5 10.9 1.0 O A:VAL368 4.7 13.3 1.0 C6 A:FWB602 4.7 19.5 0.8 CG1 A:ILE492 4.7 15.2 1.0 CB A:VAL368 4.8 14.5 1.0 CG A:TYR369 4.9 13.2 1.0 O A:HOH760 4.9 14.6 1.0 C10 A:FWB602 5.0 19.4 0.8 OG A:SER510 5.0 16.0 0.6

Fluorine binding site 3 out of 3 in the Crystal Structure of the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2


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 the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:21.6 occ:0.82 F9 A:FWB602 0.0 21.6 0.8 C4 A:FWB602 1.3 20.9 0.8 F7 A:FWB602 2.1 20.3 0.8 F8 A:FWB602 2.1 21.0 0.8 C1 A:FWB602 2.4 18.7 0.8 C3 A:FWB602 3.2 19.1 0.8 C2 A:FWB602 3.3 17.2 0.8 CD1 A:ILE492 3.6 23.3 1.0 CB A:ALA482 3.6 10.9 1.0 CG1 A:VAL478 3.8 13.7 1.0 CA A:GLU479 4.0 12.3 1.0 O A:VAL478 4.0 14.4 1.0 N A:GLU479 4.1 12.0 1.0 C A:VAL478 4.2 14.9 1.0 CE2 A:TYR369 4.3 15.3 1.0 C6 A:FWB602 4.4 19.5 0.8 C5 A:FWB602 4.5 18.3 0.8 CG A:GLU479 4.5 22.5 1.0 OH A:TYR369 4.6 21.9 1.0 CB A:GLU479 4.8 13.7 1.0 CB A:VAL478 4.8 14.5 1.0 CZ A:TYR369 4.9 20.5 1.0 CB A:SER510 4.9 11.6 0.6 C10 A:FWB602 4.9 19.4 0.8 CB A:SER510 5.0 12.0 0.4

C.S.Tautermann, F.Binder, F.H.Buttner, C.Eickmeier, D.Fiegen, U.Gross, M.A.Grundl, R.Heilker, S.Hobson, S.Hoerer, A.Luippold, V.Mack, F.Montel, S.Peters, S.Bhattacharya, N.Vaidehi, G.Schnapp, S.Thamm, M.Zeeb. Allosteric Activation of Striatal-Enriched Protein Tyrosine Phosphatase (Step, PTPN5) By A Fragment-Like Molecule. J. Med. Chem. V. 62 306 2019.
ISSN: ISSN 1520-4804
PubMed: 30207464
DOI: 10.1021/ACS.JMEDCHEM.8B00857