Fluorine in PDB 3zmq: Src-Derived Mutant Peptide Inhibitor Complex of PTP1B

All present enzymatic activity of Src-Derived Mutant Peptide Inhibitor Complex of PTP1B:
2.7.10.2; 3.1.3.48;

The structure of Src-Derived Mutant Peptide Inhibitor Complex of PTP1B, PDB code: 3zmq was solved by K.Temmerman, V.Pogenberg, C.Meyer, M.Koehn, M.Wilmanns, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.271 / 3.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.020, 61.270, 88.690, 90.00, 90.00, 90.00
R / Rfree (%)	24.78 / 30.44

The binding sites of Fluorine atom in the Src-Derived Mutant Peptide Inhibitor Complex of PTP1B (pdb code 3zmq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Src-Derived Mutant Peptide Inhibitor Complex of PTP1B, PDB code: 3zmq:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Src-Derived Mutant Peptide Inhibitor Complex of PTP1B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Src-Derived Mutant Peptide Inhibitor Complex of PTP1B within 5.0Å range: probe atom residue distance (Å) B Occ C:F4 b:87.9 occ:1.00 F1 C:FTY4 0.0 87.9 1.0 C1 C:FTY4 1.3 84.2 1.0 F2 C:FTY4 2.1 85.2 1.0 CZ C:FTY4 2.2 80.7 1.0 P C:FTY4 2.5 79.9 1.0 O A:ASP181 2.6 60.9 1.0 CE1 C:FTY4 2.7 80.3 1.0 O2P C:FTY4 2.7 78.8 1.0 O3P C:FTY4 3.4 77.5 1.0 CE2 C:FTY4 3.5 79.1 1.0 O1P C:FTY4 3.6 80.6 1.0 C A:ASP181 3.6 60.2 1.0 NE A:ARG221 4.0 44.1 1.0 CE1 A:PHE182 4.0 67.0 1.0 CD1 C:FTY4 4.0 78.8 1.0 CD1 A:PHE182 4.1 67.2 1.0 CZ A:PHE182 4.1 67.6 1.0 OG A:SER215 4.3 51.2 1.0 NH2 A:ARG221 4.3 45.1 1.0 CA A:ASP181 4.4 59.4 1.0 CG A:PHE182 4.4 67.0 1.0 CE2 A:PHE182 4.4 68.4 1.0 CG A:ARG221 4.4 41.5 1.0 CD2 A:PHE182 4.5 68.2 1.0 CZ A:ARG221 4.5 45.1 1.0 CD2 C:FTY4 4.6 77.9 1.0 N A:PHE182 4.6 58.9 1.0 CA A:GLY220 4.7 47.7 1.0 CB A:ASP181 4.7 60.1 1.0 CA A:PHE182 4.7 59.7 1.0 CD A:ARG221 4.8 41.3 1.0 N A:ARG221 4.8 49.8 1.0 N A:GLY220 4.8 44.6 1.0 CG C:FTY4 4.8 77.0 1.0 CG A:GLN262 4.9 48.0 1.0

Fluorine binding site 2 out of 2 in the Src-Derived Mutant Peptide Inhibitor Complex of PTP1B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Src-Derived Mutant Peptide Inhibitor Complex of PTP1B within 5.0Å range: probe atom residue distance (Å) B Occ C:F4 b:85.2 occ:1.00 F2 C:FTY4 0.0 85.2 1.0 C1 C:FTY4 1.3 84.2 1.0 F1 C:FTY4 2.1 87.9 1.0 CZ C:FTY4 2.3 80.7 1.0 P C:FTY4 2.5 79.9 1.0 N A:GLY220 2.7 44.6 1.0 O1P C:FTY4 2.8 80.6 1.0 CA A:GLY220 2.9 47.7 1.0 CE2 C:FTY4 3.1 79.1 1.0 CE1 C:FTY4 3.2 80.3 1.0 O2P C:FTY4 3.5 78.8 1.0 O3P C:FTY4 3.5 77.5 1.0 N A:ARG221 3.6 49.8 1.0 CG A:GLN262 3.6 48.0 1.0 C A:GLY220 3.7 50.0 1.0 CG1 A:ILE219 3.9 41.1 1.0 C A:ILE219 3.9 43.6 1.0 OG A:SER215 4.2 51.2 1.0 CB A:GLN262 4.2 47.8 1.0 O A:ASP181 4.3 60.9 1.0 CD2 C:FTY4 4.3 77.9 1.0 CD1 C:FTY4 4.4 78.8 1.0 CG A:ARG221 4.5 41.5 1.0 N A:ILE219 4.5 41.2 1.0 CA A:ILE219 4.6 41.2 1.0 CB A:ILE219 4.8 41.1 1.0 CB A:SER215 4.9 46.7 1.0 CG C:FTY4 4.9 77.0 1.0 NE A:ARG221 4.9 44.1 1.0 O A:ILE219 4.9 45.5 1.0 CA A:ARG221 4.9 50.6 1.0 O A:GLY220 4.9 52.6 1.0 CD A:GLN262 4.9 49.6 1.0 NE2 A:GLN266 5.0 46.1 1.0 CD1 A:ILE219 5.0 41.3 1.0

C.Meyer, B.Hoeger, K.Temmerman, M.Tatarek-Nossol, V.Pogenberg, J.Bernhagen, M.Wilmanns, A.Kapurniotu, M.Kohn. Development of Accessible Peptidic Tool Compounds to Study the Phosphatase PTP1B in Intact Cells. Acs Chem.Biol. V. 9 769 2014.
ISSN: ISSN 1554-8929
PubMed: 24387659
DOI: 10.1021/CB400903U