Fluorine in PDB 1q6j: The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2

All present enzymatic activity of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2:
3.1.3.48;

The structure of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2, PDB code: 1q6j was solved by G.Scapin, S.B.Patel, J.W.Becker, Q.Wang, C.Desponts, D.Waddleton, K.Skorey, W.Cromlish, C.Bayly, M.Therien, J.Y.Gauthier, C.S.Li, C.K.Lau, C.Ramachandran, B.P.Kennedy, E.Asante-Appiah, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.20
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	86.838, 86.838, 139.693, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Fluorine atom in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2 (pdb code 1q6j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2, PDB code: 1q6j:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B 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 The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:23.8 occ:1.00 F38 A:335301 0.0 23.8 1.0 C37 A:335301 1.3 24.1 1.0 F39 A:335301 2.2 22.6 1.0 C36 A:335301 2.3 22.7 1.0 P40 A:335301 2.5 27.3 1.0 C5B A:335301 2.7 22.2 1.0 O42 A:335301 3.0 21.1 1.0 O43 A:335301 3.0 23.4 1.0 O A:HOH407 3.1 24.1 1.0 C5A A:335301 3.5 22.6 1.0 CE2 A:PHE182 3.7 26.3 1.0 CB A:ASP181 3.7 33.8 1.0 N A:PHE182 3.7 30.2 1.0 CZ A:PHE182 3.8 25.4 1.0 NH2 A:ARG221 3.8 25.1 1.0 O41 A:335301 3.8 28.0 1.0 CD2 A:PHE182 3.8 26.0 1.0 CA A:ASP181 3.9 31.5 1.0 CE1 A:PHE182 4.0 26.2 1.0 C4B A:335301 4.1 21.0 1.0 CG A:PHE182 4.1 27.1 1.0 NE A:ARG221 4.1 25.8 1.0 CD1 A:PHE182 4.2 27.1 1.0 C A:ASP181 4.2 30.7 1.0 CZ A:ARG221 4.3 27.5 1.0 CA A:PHE182 4.6 29.5 1.0 C4A A:335301 4.7 19.5 1.0 CD2 A:LEU119 4.8 57.0 1.0 C33 A:335301 4.9 22.0 1.0 CB A:PHE182 4.9 28.7 1.0 CG A:ASP181 5.0 37.5 1.0

Fluorine binding site 2 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B 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 The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:22.6 occ:1.00 F39 A:335301 0.0 22.6 1.0 C37 A:335301 1.3 24.1 1.0 F38 A:335301 2.2 23.8 1.0 C36 A:335301 2.3 22.7 1.0 P40 A:335301 2.5 27.3 1.0 C5A A:335301 2.7 22.6 1.0 O A:HOH407 2.7 24.1 1.0 O43 A:335301 3.0 23.4 1.0 O41 A:335301 3.0 28.0 1.0 CE1 A:PHE182 3.4 26.2 1.0 CG A:GLN262 3.4 23.1 1.0 C5B A:335301 3.5 22.2 1.0 CD1 A:PHE182 3.7 27.1 1.0 O42 A:335301 3.7 21.1 1.0 CZ A:PHE182 3.7 25.4 1.0 CA A:GLY220 3.7 21.1 1.0 CB A:GLN262 3.8 22.8 1.0 N A:GLY220 3.9 21.7 1.0 C4A A:335301 4.0 19.5 1.0 CG A:PHE182 4.3 27.1 1.0 CE2 A:PHE182 4.3 26.3 1.0 N A:PHE182 4.5 30.2 1.0 CD A:GLN262 4.6 24.9 1.0 CD2 A:PHE182 4.6 26.0 1.0 CG1 A:ILE219 4.6 18.2 1.0 C4B A:335301 4.7 21.0 1.0 OE1 A:GLN262 4.8 23.8 1.0 C A:GLY220 4.8 22.6 1.0 CA A:PHE182 4.9 29.5 1.0 C33 A:335301 4.9 22.0 1.0 N A:ARG221 4.9 23.1 1.0

Fluorine binding site 3 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B 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 The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:28.8 occ:1.00 F18 A:335301 0.0 28.8 1.0 C17 A:335301 1.3 28.1 1.0 F19 A:335301 2.1 29.9 1.0 C16 A:335301 2.3 24.5 1.0 P20 A:335301 2.4 28.7 1.0 C2B A:335301 2.7 22.2 1.0 O23 A:335301 2.8 30.9 1.0 O A:HOH437 3.0 29.4 1.0 O22 A:335301 3.0 26.4 1.0 O A:HOH430 3.2 39.1 1.0 O A:ASP48 3.2 27.6 1.0 O A:HOH435 3.5 31.6 1.0 SD A:MET258 3.5 26.2 1.0 C2A A:335301 3.7 22.4 1.0 O21 A:335301 3.8 27.9 1.0 C1B A:335301 4.2 21.4 1.0 C A:ASP48 4.3 25.2 1.0 CG A:MET258 4.4 25.2 1.0 CG2 A:VAL49 4.7 22.2 1.0 C1A A:335301 4.8 22.7 1.0 CB A:ASP48 4.8 25.8 1.0 O A:HOH464 4.9 47.2 1.0 CA A:VAL49 4.9 24.1 1.0 CB A:MET258 4.9 24.4 1.0 O A:HOH507 5.0 48.1 1.0

Fluorine binding site 4 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B 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 4 of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:29.9 occ:1.00 F19 A:335301 0.0 29.9 1.0 C17 A:335301 1.4 28.1 1.0 F18 A:335301 2.1 28.8 1.0 C16 A:335301 2.4 24.5 1.0 P20 A:335301 2.5 28.7 1.0 C2A A:335301 3.0 22.4 1.0 O21 A:335301 3.0 27.9 1.0 O23 A:335301 3.0 30.9 1.0 CD1 A:ILE219 3.3 17.6 1.0 CA A:GLY259 3.4 23.4 1.0 C2B A:335301 3.5 22.2 1.0 O22 A:335301 3.8 26.4 1.0 N A:GLY259 3.8 25.0 1.0 CG A:MET258 4.1 25.2 1.0 O A:HOH437 4.1 29.4 1.0 C A:MET258 4.1 24.9 1.0 NE2 A:GLN262 4.1 19.7 1.0 SD A:MET258 4.1 26.2 1.0 O A:MET258 4.2 25.6 1.0 C1A A:335301 4.3 22.7 1.0 CB A:MET258 4.5 24.4 1.0 CG2 A:VAL49 4.6 22.2 1.0 C A:GLY259 4.6 22.9 1.0 C1B A:335301 4.7 21.4 1.0 O A:ASP48 4.8 27.6 1.0 O A:GLY259 4.8 22.7 1.0 CG1 A:ILE219 4.8 18.2 1.0 CD A:GLN262 4.9 24.9 1.0 O A:HOH507 4.9 48.1 1.0 O A:HOH442 5.0 26.2 1.0 CA A:MET258 5.0 24.6 1.0

G.Scapin, S.B.Patel, J.W.Becker, Q.Wang, C.Desponts, D.Waddleton, K.Skorey, W.Cromlish, C.Bayly, M.Therien, J.Y.Gauthier, C.S.Li, C.K.Lau, C.Ramachandran, B.P.Kennedy, E.Asante-Appiah. The Structural Basis For the Selectivity of Benzotriazole Inhibitors of PTP1B Biochemistry V. 42 11451 2003.
ISSN: ISSN 0006-2960
PubMed: 14516196
DOI: 10.1021/BI035098J