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

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

The structure of Src-Derived Peptide Inhibitor Complex of PTP1B, PDB code: 3zmp 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)	63.616 / 2.62
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	70.820, 88.070, 91.991, 90.00, 90.00, 90.00
R / Rfree (%)	22.01 / 27.07

The binding sites of Fluorine atom in the Src-Derived Peptide Inhibitor Complex of PTP1B (pdb code 3zmp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Src-Derived Peptide Inhibitor Complex of PTP1B, PDB code: 3zmp:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Src-Derived 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 Peptide Inhibitor Complex of PTP1B within 5.0Å range: probe atom residue distance (Å) B Occ C:F4 b:98.9 occ:1.00 F1 C:FTY4 0.0 98.9 1.0 C1 C:FTY4 1.3 98.9 1.0 F2 C:FTY4 2.1 99.0 1.0 CZ C:FTY4 2.3 98.9 1.0 P C:FTY4 2.5 54.6 1.0 CE1 C:FTY4 2.7 98.9 1.0 O2P C:FTY4 2.8 45.6 1.0 O1P C:FTY4 3.3 54.5 1.0 CA B:GLY220 3.5 57.0 1.0 CE2 C:FTY4 3.6 98.8 1.0 CG B:GLN262 3.6 59.3 1.0 N B:GLY220 3.6 56.4 1.0 CE1 B:PHE182 3.6 78.6 1.0 O3P C:FTY4 3.7 99.3 1.0 CD1 B:PHE182 3.9 78.4 1.0 CZ B:PHE182 4.0 80.9 1.0 CB B:GLN262 4.0 60.4 1.0 CD1 C:FTY4 4.0 99.1 1.0 N B:ARG221 4.4 53.7 1.0 C B:GLY220 4.5 54.7 1.0 N B:PHE182 4.6 74.0 1.0 CG B:PHE182 4.6 80.4 1.0 CE2 B:PHE182 4.6 82.9 1.0 CG1 B:ILE219 4.7 54.4 1.0 CD2 C:FTY4 4.7 99.0 1.0 CD B:GLN262 4.8 61.9 1.0 CD2 B:PHE182 4.8 82.6 1.0 C B:ILE219 4.9 54.5 1.0 CG C:FTY4 4.9 99.2 1.0 CB B:ALA217 4.9 62.5 1.0

Fluorine binding site 2 out of 4 in the Src-Derived 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 Peptide Inhibitor Complex of PTP1B within 5.0Å range: probe atom residue distance (Å) B Occ C:F4 b:99.0 occ:1.00 F2 C:FTY4 0.0 99.0 1.0 C1 C:FTY4 1.3 98.9 1.0 F1 C:FTY4 2.1 98.9 1.0 CZ C:FTY4 2.3 98.9 1.0 P C:FTY4 2.5 54.6 1.0 O3P C:FTY4 2.8 99.3 1.0 CE2 C:FTY4 2.8 98.8 1.0 O2P C:FTY4 3.3 45.6 1.0 CE1 C:FTY4 3.5 98.9 1.0 CB B:ASP181 3.6 76.0 1.0 NH2 B:ARG221 3.7 58.7 1.0 O1P C:FTY4 3.7 54.5 1.0 N B:PHE182 3.8 74.0 1.0 CA B:ASP181 3.9 73.5 1.0 CE2 B:PHE182 3.9 82.9 1.0 CZ B:PHE182 3.9 80.9 1.0 CD2 B:PHE182 4.1 82.6 1.0 CE1 B:PHE182 4.1 78.6 1.0 CD2 C:FTY4 4.1 99.0 1.0 NE B:ARG221 4.2 55.9 1.0 C B:ASP181 4.2 75.9 1.0 CZ B:ARG221 4.3 57.6 1.0 CD1 B:PHE182 4.3 78.4 1.0 CG B:PHE182 4.3 80.4 1.0 CD1 C:FTY4 4.6 99.1 1.0 OD2 B:ASP181 4.6 84.0 1.0 CG B:ASP181 4.6 81.5 1.0 CA B:PHE182 4.7 76.0 1.0 CG C:FTY4 4.9 99.2 1.0

Fluorine binding site 3 out of 4 in the Src-Derived 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 3 of Src-Derived Peptide Inhibitor Complex of PTP1B within 5.0Å range: probe atom residue distance (Å) B Occ D:F4 b:88.4 occ:1.00 F1 D:FTY4 0.0 88.4 1.0 C1 D:FTY4 1.3 88.4 1.0 F2 D:FTY4 2.1 88.4 1.0 CZ D:FTY4 2.3 88.4 1.0 P D:FTY4 2.6 65.0 1.0 CE1 D:FTY4 2.7 88.5 1.0 O1P D:FTY4 2.9 59.0 1.0 O3P D:FTY4 3.2 30.1 1.0 CA A:GLY220 3.2 52.9 1.0 N A:GLY220 3.2 51.0 1.0 CG A:GLN262 3.5 53.0 1.0 CB A:GLN262 3.6 54.0 1.0 CE2 D:FTY4 3.6 88.4 1.0 O2P D:FTY4 3.8 64.7 1.0 CD1 D:FTY4 4.1 88.6 1.0 C A:GLY220 4.1 52.3 1.0 N A:ARG221 4.1 52.5 1.0 NE2 A:GLN266 4.2 55.8 1.0 CE1 A:PHE182 4.2 1.0 1.0 CD1 A:PHE182 4.2 0.2 1.0 CG1 A:ILE219 4.3 42.5 1.0 C A:ILE219 4.5 48.9 1.0 OE1 A:GLN266 4.6 55.7 1.0 CD2 D:FTY4 4.7 88.5 1.0 CA A:GLN262 4.8 53.9 1.0 CB A:ALA217 4.8 54.8 1.0 N A:GLN262 4.9 50.4 1.0 CD A:GLN262 4.9 56.1 1.0 CD A:GLN266 4.9 55.9 1.0 CG D:FTY4 4.9 88.7 1.0

Fluorine binding site 4 out of 4 in the Src-Derived 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 4 of Src-Derived Peptide Inhibitor Complex of PTP1B within 5.0Å range: probe atom residue distance (Å) B Occ D:F4 b:88.4 occ:1.00 F2 D:FTY4 0.0 88.4 1.0 C1 D:FTY4 1.3 88.4 1.0 F1 D:FTY4 2.1 88.4 1.0 CZ D:FTY4 2.3 88.4 1.0 P D:FTY4 2.6 65.0 1.0 CE2 D:FTY4 2.8 88.4 1.0 O1P D:FTY4 2.9 59.0 1.0 O2P D:FTY4 3.0 64.7 1.0 CE1 D:FTY4 3.5 88.5 1.0 N A:PHE182 3.5 99.3 1.0 CD1 A:PHE182 3.7 0.2 1.0 CE1 A:PHE182 3.9 1.0 1.0 O3P D:FTY4 3.9 30.1 1.0 CG A:PHE182 3.9 0.6 1.0 CA A:PHE182 4.0 0.5 1.0 CD2 D:FTY4 4.2 88.5 1.0 CZ A:PHE182 4.3 0.3 1.0 CD2 A:PHE182 4.4 0.1 1.0 NH2 A:ARG221 4.5 59.6 1.0 C A:ASP181 4.5 0.5 1.0 CB A:PHE182 4.5 0.2 1.0 CE2 A:PHE182 4.6 0.9 1.0 NE A:ARG221 4.6 57.7 1.0 CD1 D:FTY4 4.6 88.6 1.0 NE2 A:GLN266 4.6 55.8 1.0 CA A:ASP181 4.7 95.6 1.0 CZ A:ARG221 4.7 59.5 1.0 CB A:ASP181 4.8 96.2 1.0 CG D:FTY4 4.9 88.7 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