Fluorine in PDB 6b95: Multiconformer Model of K197C PTP1B Tethered to Compound 2 at 100 K

All present enzymatic activity of Multiconformer Model of K197C PTP1B Tethered to Compound 2 at 100 K:
3.1.3.48;

The structure of Multiconformer Model of K197C PTP1B Tethered to Compound 2 at 100 K, PDB code: 6b95 was solved by D.A.Keedy, Z.B.Hill, J.T.Biel, E.Kang, T.J.Rettenmaier, J.Brandao-Neto, F.Von Delft, J.A.Wells, J.S.Fraser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.98 / 1.95
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	87.960, 87.960, 104.630, 90.00, 90.00, 120.00
R / Rfree (%)	18.6 / 23.1

The binding sites of Fluorine atom in the Multiconformer Model of K197C PTP1B Tethered to Compound 2 at 100 K (pdb code 6b95). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Multiconformer Model of K197C PTP1B Tethered to Compound 2 at 100 K, PDB code: 6b95:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Multiconformer Model of K197C PTP1B Tethered to Compound 2 at 100 K


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Multiconformer Model of K197C PTP1B Tethered to Compound 2 at 100 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:77.0 occ:0.87 F08 A:D0P402 0.0 77.0 0.9 C07 A:D0P402 1.4 63.6 0.9 H141 A:D0P402 2.1 71.2 0.9 C09 A:D0P402 2.3 68.6 0.9 C06 A:D0P402 2.4 70.2 0.9 H091 A:D0P402 2.5 82.3 0.9 C14 A:D0P402 2.8 59.3 0.9 C05 A:D0P402 3.0 64.1 0.9 O20 A:D0P402 3.1 54.3 0.9 HA A:SER201 3.2 49.2 1.0 O A:HOH623 3.3 73.2 1.0 C10 A:D0P402 3.6 72.9 0.9 C13 A:D0P402 3.7 70.0 0.9 HB2 A:SER201 3.8 59.8 1.0 HD11 A:LEU172 3.9 53.3 1.0 C15 A:D0P402 4.0 59.4 0.9 HD13 A:LEU172 4.1 53.3 1.0 CA A:SER201 4.1 41.0 1.0 C12 A:D0P402 4.1 66.8 0.9 C17 A:D0P402 4.1 49.1 0.9 O A:HOH621 4.1 68.5 1.0 O A:SER201 4.3 40.6 1.0 CB A:SER201 4.4 49.9 1.0 C04 A:D0P402 4.4 59.2 0.9 HH21 A:ARG105 4.4 85.2 1.0 CD1 A:LEU172 4.4 44.4 1.0 H131 A:D0P402 4.4 84.0 0.9 N16 A:D0P402 4.6 48.9 0.9 HB3 A:SER201 4.6 59.8 1.0 C A:SER201 4.7 40.7 1.0 F11 A:D0P402 4.7 84.4 0.9 H041 A:D0P402 4.8 71.1 0.9 HH22 A:ARG105 4.8 85.2 1.0 HD12 A:LEU172 4.9 53.3 1.0 NH2 A:ARG105 4.9 71.0 1.0

Fluorine binding site 2 out of 2 in the Multiconformer Model of K197C PTP1B Tethered to Compound 2 at 100 K


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Multiconformer Model of K197C PTP1B Tethered to Compound 2 at 100 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:84.4 occ:0.87 F11 A:D0P402 0.0 84.4 0.9 C10 A:D0P402 1.4 72.9 0.9 C12 A:D0P402 2.4 66.8 0.9 HH22 A:ARG105 2.4 85.2 1.0 C09 A:D0P402 2.4 68.6 0.9 H121 A:D0P402 2.5 80.1 0.9 H091 A:D0P402 2.6 82.3 0.9 OE2 A:GLU170 3.0 61.6 1.0 NH2 A:ARG105 3.2 71.0 1.0 O A:HOH566 3.3 69.2 1.0 HH21 A:ARG105 3.4 85.2 1.0 C13 A:D0P402 3.6 70.0 0.9 C07 A:D0P402 3.7 63.6 0.9 HH12 A:ARG105 4.0 69.2 1.0 CD A:GLU170 4.2 60.7 1.0 C06 A:D0P402 4.2 70.2 0.9 CZ A:ARG105 4.3 65.8 1.0 H131 A:D0P402 4.4 84.0 0.9 NH1 A:ARG105 4.5 57.7 1.0 OE1 A:GLU170 4.6 75.2 1.0 HE21 A:GLN157 4.6 69.0 0.6 F08 A:D0P402 4.7 77.0 0.9 HD21 A:LEU172 4.8 48.9 1.0 HD11 A:LEU172 4.9 53.3 1.0

D.A.Keedy, Z.B.Hill, J.T.Biel, E.Kang, T.J.Rettenmaier, J.Brandao-Neto, N.M.Pearce, F.Von Delft, J.A.Wells, J.S.Fraser. An Expanded Allosteric Network in PTP1B By Multitemperature Crystallography, Fragment Screening, and Covalent Tethering. Elife V. 7 2018.
ISSN: ESSN 2050-084X
PubMed: 29877794
DOI: 10.7554/ELIFE.36307