Fluorine in PDB 1q1m: A Highly Efficient Approach to A Selective and Cell Active PTP1B Inhibitors

All present enzymatic activity of A Highly Efficient Approach to A Selective and Cell Active PTP1B Inhibitors:
3.1.3.48;

The structure of A Highly Efficient Approach to A Selective and Cell Active PTP1B Inhibitors, PDB code: 1q1m was solved by G.Liu, Z.Xin, Z.Pei, P.J.Hajduk, C.Abad-Zapatero, C.W.Hutchins, H.Zhao, T.H.Lubben, S.J.Ballaron, D.L.Haasch, W.Kaszubska, C.M.Rondinone, J.M.Trevillyan, M.R.Jirousek, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.80 / 2.60
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.294, 88.294, 104.378, 90.00, 90.00, 120.00
R / Rfree (%)	n/a / n/a

The binding sites of Fluorine atom in the A Highly Efficient Approach to A Selective and Cell Active PTP1B Inhibitors (pdb code 1q1m). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the A Highly Efficient Approach to A Selective and Cell Active PTP1B Inhibitors, PDB code: 1q1m:

Fluorine binding site 1 out of 1 in the A Highly Efficient Approach to A Selective and Cell Active PTP1B Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of A Highly Efficient Approach to A Selective and Cell Active PTP1B Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F322 b:26.9 occ:1.00 F1 A:234322 0.0 26.9 1.0 C1 A:234322 1.3 21.8 1.0 C6 A:234322 2.4 21.8 1.0 C2 A:234322 2.4 20.3 1.0 O A:HOH496 2.8 32.4 1.0 C15 A:234322 2.9 19.2 1.0 C7 A:234322 3.0 21.7 1.0 CZ A:TYR46 3.5 20.2 1.0 OH A:TYR46 3.6 18.2 1.0 C5 A:234322 3.6 20.8 1.0 CZ A:PHE182 3.7 32.6 1.0 C3 A:234322 3.7 19.2 1.0 CE1 A:TYR46 3.9 19.9 1.0 CE2 A:TYR46 3.9 23.0 1.0 CE2 A:PHE182 4.0 31.6 1.0 C4 A:234322 4.2 18.8 1.0 O12 A:234322 4.4 22.4 1.0 C14 A:234322 4.4 22.6 1.0 CD1 A:TYR46 4.5 20.5 1.0 CD2 A:TYR46 4.5 21.5 1.0 CE1 A:PHE182 4.6 31.6 1.0 CG A:TYR46 4.8 20.3 1.0 CB A:ALA217 4.8 13.5 1.0

G.Liu, Z.Xin, Z.Pei, P.J.Hajduk, C.Abad-Zapatero, C.W.Hutchins, H.Zhao, T.H.Lubben, S.J.Ballaron, D.L.Haasch, W.Kaszubska, C.M.Rondinone, J.M.Trevillyan, M.R.Jirousek. Fragment Screening and Assembly: A Highly Efficient Approach to A Selective and Cell Active Protein Tyrosine Phosphatase 1B Inhibitor. J.Med.Chem. V. 46 4232 2003.
ISSN: ISSN 0022-2623
PubMed: 13678400
DOI: 10.1021/JM034122O