Fluorine in PDB 1bzj: Human PTP1B Complexed with Tpicooh

All present enzymatic activity of Human PTP1B Complexed with Tpicooh:
3.1.3.48;

The structure of Human PTP1B Complexed with Tpicooh, PDB code: 1bzj was solved by M.R.Groves, Z.-J.Yao, D.T.B.Barford Jr., with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 2.25
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.450, 88.450, 104.880, 90.00, 90.00, 120.00
R / Rfree (%)	20.7 / n/a

The binding sites of Fluorine atom in the Human PTP1B Complexed with Tpicooh (pdb code 1bzj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human PTP1B Complexed with Tpicooh, PDB code: 1bzj:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human PTP1B Complexed with Tpicooh


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human PTP1B Complexed with Tpicooh within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:36.9 occ:1.00 F1 A:PIC301 0.0 36.9 1.0 C1 A:PIC301 1.4 32.7 1.0 F2 A:PIC301 2.2 32.8 1.0 C2 A:PIC301 2.3 31.7 1.0 P A:PIC301 2.6 30.8 1.0 H A:PHE182 2.6 0.0 1.0 C3 A:PIC301 2.8 32.3 1.0 OP1 A:PIC301 3.0 30.6 1.0 CB A:ASP181 3.3 40.7 1.0 OP3 A:PIC301 3.3 27.5 1.0 HH21 A:ARG221 3.4 0.0 1.0 N A:PHE182 3.4 29.9 1.0 C11 A:PIC301 3.5 30.8 1.0 HE A:ARG221 3.5 0.0 1.0 CA A:ASP181 3.6 33.6 1.0 C A:ASP181 3.9 32.3 1.0 NH2 A:ARG221 3.9 15.6 1.0 OP2 A:PIC301 3.9 22.7 1.0 CE2 A:PHE182 3.9 31.5 1.0 CD2 A:PHE182 3.9 31.3 1.0 CZ A:PHE182 4.0 31.2 1.0 NE A:ARG221 4.0 13.5 1.0 CG A:PHE182 4.1 32.2 1.0 CE1 A:PHE182 4.1 30.4 1.0 C4 A:PIC301 4.1 31.6 1.0 H A:ARG221 4.2 0.0 1.0 CD1 A:PHE182 4.2 31.7 1.0 CZ A:ARG221 4.2 15.7 1.0 CA A:PHE182 4.4 30.6 1.0 HE21 A:GLN266 4.5 0.0 1.0 HH22 A:ARG221 4.5 0.0 1.0 CG A:ASP181 4.5 48.9 1.0 O A:HOH479 4.5 41.3 1.0 H2 A:HOH479 4.6 0.0 1.0 H1 A:HOH479 4.6 0.0 1.0 C10 A:PIC301 4.6 29.6 1.0 H A:GLY220 4.6 0.0 1.0 OD2 A:ASP181 4.7 49.2 1.0 H A:ALA217 4.7 0.0 1.0 CB A:PHE182 4.9 30.0 1.0 C5 A:PIC301 4.9 30.5 1.0 O A:ASP181 4.9 36.2 1.0 CD A:ARG221 4.9 11.7 1.0 N A:ASP181 5.0 28.3 1.0 CG A:ARG221 5.0 11.5 1.0 CA A:GLY220 5.0 11.6 1.0

Fluorine binding site 2 out of 2 in the Human PTP1B Complexed with Tpicooh


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human PTP1B Complexed with Tpicooh within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:32.8 occ:1.00 F2 A:PIC301 0.0 32.8 1.0 C1 A:PIC301 1.4 32.7 1.0 F1 A:PIC301 2.2 36.9 1.0 C2 A:PIC301 2.3 31.7 1.0 C11 A:PIC301 2.6 30.8 1.0 P A:PIC301 2.6 30.8 1.0 H A:GLY220 3.1 0.0 1.0 OP1 A:PIC301 3.1 30.6 1.0 CG A:GLN262 3.1 31.2 1.0 OP2 A:PIC301 3.1 22.7 1.0 CA A:GLY220 3.3 11.6 1.0 N A:GLY220 3.6 13.4 1.0 H A:PHE182 3.6 0.0 1.0 C3 A:PIC301 3.6 32.3 1.0 CE1 A:PHE182 3.6 30.4 1.0 H A:ARG221 3.6 0.0 1.0 CB A:GLN262 3.6 23.8 1.0 CD1 A:PHE182 3.8 31.7 1.0 HE21 A:GLN266 4.0 0.0 1.0 C10 A:PIC301 4.0 29.6 1.0 CZ A:PHE182 4.0 31.2 1.0 OP3 A:PIC301 4.1 27.5 1.0 CD A:GLN262 4.3 31.2 1.0 N A:ARG221 4.3 12.6 1.0 N A:PHE182 4.4 29.9 1.0 C A:GLY220 4.4 14.0 1.0 CG A:PHE182 4.4 32.2 1.0 HE A:ARG221 4.5 0.0 1.0 CG1 A:ILE219 4.6 13.2 1.0 CE2 A:PHE182 4.6 31.5 1.0 OE1 A:GLN262 4.6 34.9 1.0 H A:GLN262 4.7 0.0 1.0 C4 A:PIC301 4.7 31.6 1.0 H A:ILE219 4.8 0.0 1.0 CD2 A:PHE182 4.8 31.3 1.0 C A:ILE219 4.8 14.4 1.0 CA A:PHE182 4.8 30.6 1.0 C9 A:PIC301 4.9 30.2 1.0 C5 A:PIC301 4.9 30.5 1.0 NE2 A:GLN266 4.9 14.5 1.0 HH21 A:ARG221 4.9 0.0 1.0

M.R.Groves, Z.-J.Yao, P.P.Roller, T.R.Burke Jr., D.Barford. Structural Basis For Inhibition of the Protein Tyrosine Phosphatase 1B By Phosphotyrosine Peptide Mimetics. Biochemistry V. 37 17773 1998.
ISSN: ISSN 0006-2960
PubMed: 9922143
DOI: 10.1021/BI9816958