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Fluorine in PDB 5qez: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000713B

Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000713B

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000713B:
3.1.3.48;

Protein crystallography data

The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000713B, PDB code: 5qez 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) 62.89 / 1.65
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 89.931, 89.931, 106.638, 90.00, 90.00, 120.00
R / Rfree (%) 19.6 / 21.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000713B (pdb code 5qez). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000713B, PDB code: 5qez:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5qez

Go back to Fluorine Binding Sites List in 5qez
Fluorine binding site 1 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000713B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000713B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:54.0
occ:0.19
 F01 A:2O8402 0.0 54.0 0.2
F01 A:2O8402 0.0 54.0 0.2
C04 A:2O8402 1.3 48.3 0.2
C04 A:2O8402 1.3 48.3 0.2
HE1 A:PHE196 1.8 36.1 0.3
HE2 A:PHE196 1.8 48.3 0.3
CE1 A:PHE196 2.0 30.1 0.3
F A:2O8402 2.0 68.5 0.2
F A:2O8402 2.0 68.5 0.2
F02 A:2O8402 2.1 50.4 0.2
F02 A:2O8402 2.1 50.5 0.2
CE2 A:PHE196 2.1 40.2 0.3
HD23 A:LEU195 2.3 40.5 1.0
CZ A:PHE196 2.4 39.4 0.3
HZ A:PHE196 2.5 47.3 0.3
HD21 A:LEU192 2.5 45.7 1.0
S A:2O8402 2.6 73.9 0.2
S A:2O8402 2.6 73.8 0.2
CD2 A:PHE196 2.8 33.6 0.3
HD13 A:LEU232 2.8 41.0 0.2
HD13 A:LEU232 2.8 41.0 0.2
HD13 A:LEU232 2.8 41.3 0.3
HD13 A:LEU232 2.8 41.5 0.3
CZ A:PHE196 2.9 35.9 0.3
HD23 A:LEU192 2.9 45.7 1.0
CD1 A:PHE196 2.9 27.2 0.3
HD2 A:PHE196 3.0 40.3 0.3
HZ A:PHE196 3.1 43.0 0.3
H4 A:2O8402 3.1 58.0 0.2
H4 A:2O8402 3.1 58.0 0.2
CD2 A:LEU192 3.1 38.1 1.0
CD2 A:LEU195 3.2 33.8 1.0
HD1 A:PHE196 3.3 32.7 0.3
HD12 A:LEU232 3.3 41.3 0.3
HD12 A:LEU232 3.3 41.5 0.3
CD1 A:LEU232 3.3 34.5 0.3
CD1 A:LEU232 3.3 34.6 0.3
HD11 A:LEU232 3.4 41.5 0.3
HD11 A:LEU232 3.4 41.3 0.3
CE2 A:PHE196 3.5 46.6 0.3
HD22 A:LEU195 3.5 40.5 1.0
CD1 A:LEU232 3.5 34.2 0.2
CD1 A:LEU232 3.5 34.1 0.2
HB3 A:LEU195 3.5 29.8 1.0
HB3 A:LEU192 3.5 33.4 1.0
HD12 A:LEU232 3.5 41.0 0.2
HD12 A:LEU232 3.5 41.0 0.2
C02 A:2O8402 3.5 53.5 0.2
C02 A:2O8402 3.5 53.5 0.2
HG A:LEU195 3.6 35.5 1.0
HD11 A:LEU232 3.6 41.0 0.2
HD11 A:LEU232 3.6 41.0 0.2
C05 A:2O8402 3.7 48.3 0.2
C05 A:2O8402 3.7 48.3 0.2
HA A:LEU192 3.7 37.8 1.0
HD22 A:LEU192 3.7 45.7 1.0
CG A:LEU195 3.8 29.6 1.0
CG A:PHE196 3.9 32.3 0.3
HD21 A:LEU195 3.9 40.5 1.0
CG A:PHE196 3.9 29.5 0.3
CE1 A:PHE196 3.9 40.4 0.3
O A:LEU192 4.0 31.2 1.0
CD2 A:PHE196 4.1 33.7 0.3
HE2 A:PHE196 4.1 55.9 0.3
CB A:LEU192 4.1 27.9 1.0
CB A:LEU195 4.2 24.8 1.0
CG A:LEU192 4.2 38.3 1.0
HA3 A:GLY277 4.2 41.1 1.0
CA A:LEU192 4.3 31.5 1.0
CD1 A:PHE196 4.3 33.5 0.3
H A:PHE196 4.4 34.0 0.2
H A:PHE196 4.4 34.0 0.2
HB2 A:PHE196 4.4 40.3 0.2
HB2 A:PHE196 4.4 40.3 0.2
C A:LEU192 4.5 27.4 1.0
H A:PHE196 4.5 32.0 0.3
H A:PHE196 4.6 31.8 0.3
HE1 A:PHE196 4.6 48.5 0.3
HA2 A:GLY277 4.7 41.1 1.0
HB2 A:LEU195 4.7 29.8 1.0
C01 A:2O8402 4.7 56.2 0.2
C01 A:2O8402 4.7 56.2 0.2
HD13 A:LEU192 4.8 45.8 1.0
N A:PHE196 4.8 28.4 0.2
N A:PHE196 4.8 28.4 0.2
N A:PHE196 4.8 26.7 0.3
CG A:LEU232 4.8 30.2 0.3
CG A:LEU232 4.8 30.2 0.3
N A:PHE196 4.8 26.5 0.3
CG A:LEU232 4.8 31.2 0.2
CG A:LEU232 4.8 31.2 0.2
HG A:LEU192 4.9 46.0 1.0
HD21 A:LEU232 4.9 43.3 0.2
HD21 A:LEU232 4.9 43.2 0.2
HD2 A:PHE196 4.9 40.5 0.3
CA A:GLY277 4.9 34.3 1.0
C A:2O8402 5.0 49.1 0.2
C A:2O8402 5.0 49.1 0.2
HA A:PHE196 5.0 38.1 0.2
HA A:PHE196 5.0 38.1 0.2
HD2 A:ARG199 5.0 33.4 1.0
HB2 A:LEU192 5.0 33.4 1.0
CB A:PHE196 5.0 29.4 0.3

Fluorine binding site 2 out of 6 in 5qez

Go back to Fluorine Binding Sites List in 5qez
Fluorine binding site 2 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000713B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000713B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:54.0
occ:0.19
 F01 A:2O8402 0.0 54.0 0.2
F01 A:2O8402 0.0 54.0 0.2
C04 A:2O8402 1.3 48.3 0.2
C04 A:2O8402 1.3 48.3 0.2
HE1 A:PHE196 1.8 36.1 0.3
HE2 A:PHE196 1.8 48.3 0.3
CE1 A:PHE196 2.0 30.1 0.3
F A:2O8402 2.0 68.5 0.2
F A:2O8402 2.0 68.5 0.2
F02 A:2O8402 2.1 50.4 0.2
F02 A:2O8402 2.1 50.5 0.2
CE2 A:PHE196 2.1 40.2 0.3
HD23 A:LEU195 2.3 40.5 1.0
CZ A:PHE196 2.4 39.4 0.3
HZ A:PHE196 2.5 47.3 0.3
HD21 A:LEU192 2.5 45.7 1.0
S A:2O8402 2.6 73.9 0.2
S A:2O8402 2.6 73.8 0.2
CD2 A:PHE196 2.8 33.6 0.3
HD13 A:LEU232 2.8 41.0 0.2
HD13 A:LEU232 2.8 41.0 0.2
HD13 A:LEU232 2.8 41.3 0.3
HD13 A:LEU232 2.8 41.5 0.3
CZ A:PHE196 2.9 35.9 0.3
HD23 A:LEU192 2.9 45.7 1.0
CD1 A:PHE196 2.9 27.2 0.3
HD2 A:PHE196 3.0 40.3 0.3
HZ A:PHE196 3.1 43.0 0.3
H4 A:2O8402 3.1 58.0 0.2
H4 A:2O8402 3.1 58.0 0.2
CD2 A:LEU192 3.1 38.1 1.0
CD2 A:LEU195 3.2 33.8 1.0
HD1 A:PHE196 3.3 32.7 0.3
HD12 A:LEU232 3.3 41.3 0.3
HD12 A:LEU232 3.3 41.5 0.3
CD1 A:LEU232 3.3 34.5 0.3
CD1 A:LEU232 3.3 34.6 0.3
HD11 A:LEU232 3.4 41.5 0.3
HD11 A:LEU232 3.4 41.3 0.3
CE2 A:PHE196 3.5 46.6 0.3
HD22 A:LEU195 3.5 40.5 1.0
CD1 A:LEU232 3.5 34.2 0.2
CD1 A:LEU232 3.5 34.1 0.2
HB3 A:LEU195 3.5 29.8 1.0
HB3 A:LEU192 3.5 33.4 1.0
HD12 A:LEU232 3.5 41.0 0.2
HD12 A:LEU232 3.5 41.0 0.2
C02 A:2O8402 3.5 53.5 0.2
C02 A:2O8402 3.5 53.5 0.2
HG A:LEU195 3.6 35.5 1.0
HD11 A:LEU232 3.6 41.0 0.2
HD11 A:LEU232 3.6 41.0 0.2
C05 A:2O8402 3.7 48.3 0.2
C05 A:2O8402 3.7 48.3 0.2
HA A:LEU192 3.7 37.8 1.0
HD22 A:LEU192 3.7 45.7 1.0
CG A:LEU195 3.8 29.6 1.0
CG A:PHE196 3.9 32.3 0.3
HD21 A:LEU195 3.9 40.5 1.0
CG A:PHE196 3.9 29.5 0.3
CE1 A:PHE196 3.9 40.4 0.3
O A:LEU192 4.0 31.2 1.0
CD2 A:PHE196 4.1 33.7 0.3
HE2 A:PHE196 4.1 55.9 0.3
CB A:LEU192 4.1 27.9 1.0
CB A:LEU195 4.2 24.8 1.0
CG A:LEU192 4.2 38.3 1.0
HA3 A:GLY277 4.2 41.1 1.0
CA A:LEU192 4.3 31.5 1.0
CD1 A:PHE196 4.3 33.5 0.3
H A:PHE196 4.4 34.0 0.2
H A:PHE196 4.4 34.0 0.2
HB2 A:PHE196 4.4 40.3 0.2
HB2 A:PHE196 4.4 40.3 0.2
C A:LEU192 4.5 27.4 1.0
H A:PHE196 4.5 32.0 0.3
H A:PHE196 4.6 31.8 0.3
HE1 A:PHE196 4.6 48.5 0.3
HA2 A:GLY277 4.7 41.1 1.0
HB2 A:LEU195 4.7 29.8 1.0
C01 A:2O8402 4.7 56.2 0.2
C01 A:2O8402 4.7 56.2 0.2
HD13 A:LEU192 4.8 45.8 1.0
N A:PHE196 4.8 28.4 0.2
N A:PHE196 4.8 28.4 0.2
N A:PHE196 4.8 26.7 0.3
CG A:LEU232 4.8 30.2 0.3
CG A:LEU232 4.8 30.2 0.3
N A:PHE196 4.8 26.5 0.3
CG A:LEU232 4.8 31.2 0.2
CG A:LEU232 4.8 31.2 0.2
HG A:LEU192 4.9 46.0 1.0
HD21 A:LEU232 4.9 43.3 0.2
HD21 A:LEU232 4.9 43.2 0.2
HD2 A:PHE196 4.9 40.5 0.3
CA A:GLY277 4.9 34.3 1.0
C A:2O8402 5.0 49.1 0.2
C A:2O8402 5.0 49.1 0.2
HA A:PHE196 5.0 38.1 0.2
HA A:PHE196 5.0 38.1 0.2
HD2 A:ARG199 5.0 33.4 1.0
HB2 A:LEU192 5.0 33.4 1.0
CB A:PHE196 5.0 29.4 0.3

Fluorine binding site 3 out of 6 in 5qez

Go back to Fluorine Binding Sites List in 5qez
Fluorine binding site 3 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000713B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000713B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:50.5
occ:0.19
 F02 A:2O8402 0.0 50.4 0.2
F02 A:2O8402 0.0 50.5 0.2
HE1 A:PHE196 1.0 36.1 0.3
CE1 A:PHE196 1.1 30.1 0.3
CD1 A:PHE196 1.3 27.2 0.3
C04 A:2O8402 1.3 48.3 0.2
C04 A:2O8402 1.3 48.3 0.2
HD1 A:PHE196 1.4 32.7 0.3
CE2 A:PHE196 1.7 40.2 0.3
CZ A:PHE196 1.9 35.9 0.3
CD2 A:PHE196 1.9 33.6 0.3
F A:2O8402 2.0 68.5 0.2
F A:2O8402 2.0 68.5 0.2
F01 A:2O8402 2.1 54.0 0.2
F01 A:2O8402 2.1 54.0 0.2
CE1 A:PHE196 2.2 40.4 0.3
CG A:PHE196 2.3 29.5 0.3
HE2 A:PHE196 2.3 48.3 0.3
CD1 A:PHE196 2.4 33.5 0.3
CZ A:PHE196 2.4 39.4 0.3
HZ A:PHE196 2.5 43.0 0.3
HD2 A:PHE196 2.6 40.3 0.3
CG A:PHE196 2.6 32.3 0.3
S A:2O8402 2.7 73.9 0.2
S A:2O8402 2.7 73.8 0.2
HE1 A:PHE196 2.9 48.5 0.3
HG A:LEU195 3.0 35.5 1.0
HZ A:PHE196 3.0 47.3 0.3
C02 A:2O8402 3.1 53.5 0.2
C02 A:2O8402 3.1 53.5 0.2
HD1 A:PHE196 3.2 40.2 0.3
HD2 A:ARG199 3.2 33.4 1.0
HD23 A:LEU195 3.2 40.5 1.0
HA A:PHE196 3.2 38.1 0.2
HA A:PHE196 3.2 38.1 0.2
HB2 A:PHE196 3.3 40.3 0.2
HB2 A:PHE196 3.3 40.3 0.2
HA A:PHE196 3.3 38.5 0.3
CE2 A:PHE196 3.3 46.6 0.3
CD2 A:PHE196 3.4 33.7 0.3
HA A:PHE196 3.4 38.2 0.3
CB A:PHE196 3.5 29.4 0.3
H4 A:2O8402 3.5 58.0 0.2
H4 A:2O8402 3.5 58.0 0.2
C05 A:2O8402 3.6 48.3 0.2
C05 A:2O8402 3.6 48.3 0.2
HD1 A:PHE196 3.7 58.1 0.2
HD1 A:PHE196 3.7 58.0 0.2
CG A:LEU195 3.7 29.6 1.0
N A:PHE196 3.7 28.4 0.2
N A:PHE196 3.7 28.4 0.2
CD2 A:LEU195 3.7 33.8 1.0
H A:PHE196 3.7 34.0 0.2
H A:PHE196 3.7 34.0 0.2
CB A:PHE196 3.7 32.0 0.3
CA A:PHE196 3.8 31.7 0.2
CA A:PHE196 3.8 31.7 0.2
HD22 A:LEU195 3.8 40.5 1.0
N A:PHE196 3.8 26.7 0.3
N A:PHE196 3.8 26.5 0.3
CA A:PHE196 3.8 32.1 0.3
CA A:PHE196 3.8 31.9 0.3
HB3 A:LEU195 3.8 29.8 1.0
H A:PHE196 3.9 32.0 0.3
H A:PHE196 3.9 31.8 0.3
HB2 A:PHE196 3.9 35.2 0.3
HD13 A:LEU232 3.9 41.3 0.3
HD13 A:LEU232 3.9 41.5 0.3
C01 A:2O8402 3.9 56.2 0.2
C01 A:2O8402 3.9 56.2 0.2
CB A:PHE196 3.9 33.6 0.2
CB A:PHE196 3.9 33.6 0.2
HH11 A:ARG199 4.0 40.9 1.0
CD A:ARG199 4.0 27.8 1.0
HD13 A:LEU232 4.0 41.0 0.2
HD13 A:LEU232 4.0 41.0 0.2
NE A:ARG199 4.1 27.7 1.0
NH1 A:ARG199 4.2 34.0 1.0
O A:LEU192 4.2 31.2 1.0
H1 A:2O8402 4.2 67.5 0.2
H1 A:2O8402 4.2 67.5 0.2
CZ A:ARG199 4.2 34.9 1.0
HB3 A:PHE196 4.2 35.2 0.3
HE2 A:PHE196 4.2 55.9 0.3
HB3 A:PHE196 4.2 38.4 0.3
CB A:LEU195 4.3 24.8 1.0
HD2 A:PHE196 4.3 40.5 0.3
C A:LEU195 4.3 28.1 1.0
HB2 A:PHE196 4.4 38.4 0.3
CD1 A:PHE196 4.4 48.4 0.2
CD1 A:PHE196 4.4 48.3 0.2
HD21 A:LEU192 4.5 45.7 1.0
HD11 A:LEU232 4.5 41.5 0.3
HD11 A:LEU232 4.5 41.3 0.3
HD3 A:ARG199 4.5 33.4 1.0
HE A:ARG199 4.6 33.3 1.0
HH12 A:ARG199 4.6 40.9 1.0
HD21 A:LEU195 4.6 40.5 1.0
CD1 A:LEU232 4.6 34.5 0.3
CD1 A:LEU232 4.6 34.6 0.3
C A:2O8402 4.6 49.1 0.2
C A:2O8402 4.6 49.1 0.2
CG A:PHE196 4.7 42.1 0.2
CG A:PHE196 4.7 42.1 0.2
HB3 A:PHE196 4.7 40.3 0.2
HB3 A:PHE196 4.7 40.3 0.2
HD12 A:ILE281 4.7 62.1 0.2
HD12 A:ILE281 4.7 62.2 0.2
HD23 A:LEU192 4.8 45.7 1.0
O A:LEU195 4.8 24.8 1.0
CD1 A:LEU232 4.9 34.2 0.2
CD1 A:LEU232 4.9 34.1 0.2
HG3 A:ARG199 4.9 29.6 1.0
HB3 A:LEU192 4.9 33.4 1.0
HD11 A:LEU232 4.9 41.0 0.2
HD11 A:LEU232 4.9 41.0 0.2
C06 A:2O8402 4.9 53.8 0.2
C06 A:2O8402 4.9 53.8 0.2
NH2 A:ARG199 4.9 25.4 1.0
HA A:LEU192 5.0 37.8 1.0
HD12 A:LEU232 5.0 41.3 0.3
HD12 A:LEU232 5.0 41.5 0.3
CD1 A:LEU195 5.0 30.6 1.0
CA A:LEU195 5.0 29.0 1.0
HB2 A:ARG199 5.0 31.0 1.0

Fluorine binding site 4 out of 6 in 5qez

Go back to Fluorine Binding Sites List in 5qez
Fluorine binding site 4 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000713B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000713B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:50.4
occ:0.19
 F02 A:2O8402 0.0 50.4 0.2
F02 A:2O8402 0.0 50.5 0.2
HE1 A:PHE196 1.0 36.1 0.3
CE1 A:PHE196 1.1 30.1 0.3
CD1 A:PHE196 1.3 27.2 0.3
C04 A:2O8402 1.3 48.3 0.2
C04 A:2O8402 1.3 48.3 0.2
HD1 A:PHE196 1.4 32.7 0.3
CE2 A:PHE196 1.7 40.2 0.3
CZ A:PHE196 1.9 35.9 0.3
CD2 A:PHE196 1.9 33.6 0.3
F A:2O8402 2.0 68.5 0.2
F A:2O8402 2.0 68.5 0.2
F01 A:2O8402 2.1 54.0 0.2
F01 A:2O8402 2.1 54.0 0.2
CE1 A:PHE196 2.2 40.4 0.3
CG A:PHE196 2.3 29.5 0.3
HE2 A:PHE196 2.3 48.3 0.3
CD1 A:PHE196 2.4 33.5 0.3
CZ A:PHE196 2.4 39.4 0.3
HZ A:PHE196 2.5 43.0 0.3
HD2 A:PHE196 2.6 40.3 0.3
CG A:PHE196 2.6 32.3 0.3
S A:2O8402 2.7 73.9 0.2
S A:2O8402 2.7 73.8 0.2
HE1 A:PHE196 2.9 48.5 0.3
HG A:LEU195 3.0 35.5 1.0
HZ A:PHE196 3.0 47.3 0.3
C02 A:2O8402 3.1 53.5 0.2
C02 A:2O8402 3.1 53.5 0.2
HD1 A:PHE196 3.2 40.2 0.3
HD2 A:ARG199 3.2 33.4 1.0
HD23 A:LEU195 3.2 40.5 1.0
HA A:PHE196 3.2 38.1 0.2
HA A:PHE196 3.2 38.1 0.2
HB2 A:PHE196 3.3 40.3 0.2
HB2 A:PHE196 3.3 40.3 0.2
HA A:PHE196 3.3 38.5 0.3
CE2 A:PHE196 3.3 46.6 0.3
CD2 A:PHE196 3.4 33.7 0.3
HA A:PHE196 3.4 38.2 0.3
CB A:PHE196 3.5 29.4 0.3
H4 A:2O8402 3.5 58.0 0.2
H4 A:2O8402 3.5 58.0 0.2
C05 A:2O8402 3.6 48.3 0.2
C05 A:2O8402 3.6 48.3 0.2
HD1 A:PHE196 3.7 58.1 0.2
HD1 A:PHE196 3.7 58.0 0.2
CG A:LEU195 3.7 29.6 1.0
N A:PHE196 3.7 28.4 0.2
N A:PHE196 3.7 28.4 0.2
CD2 A:LEU195 3.7 33.8 1.0
H A:PHE196 3.7 34.0 0.2
H A:PHE196 3.7 34.0 0.2
CB A:PHE196 3.7 32.0 0.3
CA A:PHE196 3.8 31.7 0.2
CA A:PHE196 3.8 31.7 0.2
HD22 A:LEU195 3.8 40.5 1.0
N A:PHE196 3.8 26.7 0.3
N A:PHE196 3.8 26.5 0.3
CA A:PHE196 3.8 32.1 0.3
CA A:PHE196 3.8 31.9 0.3
HB3 A:LEU195 3.8 29.8 1.0
H A:PHE196 3.9 32.0 0.3
H A:PHE196 3.9 31.8 0.3
HB2 A:PHE196 3.9 35.2 0.3
HD13 A:LEU232 3.9 41.3 0.3
HD13 A:LEU232 3.9 41.5 0.3
C01 A:2O8402 3.9 56.2 0.2
C01 A:2O8402 3.9 56.2 0.2
CB A:PHE196 3.9 33.6 0.2
CB A:PHE196 3.9 33.6 0.2
HH11 A:ARG199 4.0 40.9 1.0
CD A:ARG199 4.0 27.8 1.0
HD13 A:LEU232 4.0 41.0 0.2
HD13 A:LEU232 4.0 41.0 0.2
NE A:ARG199 4.1 27.7 1.0
NH1 A:ARG199 4.2 34.0 1.0
O A:LEU192 4.2 31.2 1.0
H1 A:2O8402 4.2 67.5 0.2
H1 A:2O8402 4.2 67.5 0.2
CZ A:ARG199 4.2 34.9 1.0
HB3 A:PHE196 4.2 35.2 0.3
HE2 A:PHE196 4.2 55.9 0.3
HB3 A:PHE196 4.2 38.4 0.3
CB A:LEU195 4.3 24.8 1.0
HD2 A:PHE196 4.3 40.5 0.3
C A:LEU195 4.3 28.1 1.0
HB2 A:PHE196 4.4 38.4 0.3
CD1 A:PHE196 4.4 48.4 0.2
CD1 A:PHE196 4.4 48.3 0.2
HD21 A:LEU192 4.5 45.7 1.0
HD11 A:LEU232 4.5 41.5 0.3
HD11 A:LEU232 4.5 41.3 0.3
HD3 A:ARG199 4.5 33.4 1.0
HE A:ARG199 4.6 33.3 1.0
HH12 A:ARG199 4.6 40.9 1.0
HD21 A:LEU195 4.6 40.5 1.0
CD1 A:LEU232 4.6 34.5 0.3
CD1 A:LEU232 4.6 34.6 0.3
C A:2O8402 4.6 49.1 0.2
C A:2O8402 4.6 49.1 0.2
CG A:PHE196 4.7 42.1 0.2
CG A:PHE196 4.7 42.1 0.2
HB3 A:PHE196 4.7 40.3 0.2
HB3 A:PHE196 4.7 40.3 0.2
HD12 A:ILE281 4.7 62.1 0.2
HD12 A:ILE281 4.7 62.2 0.2
HD23 A:LEU192 4.8 45.7 1.0
O A:LEU195 4.8 24.8 1.0
CD1 A:LEU232 4.9 34.2 0.2
CD1 A:LEU232 4.9 34.1 0.2
HG3 A:ARG199 4.9 29.6 1.0
HB3 A:LEU192 4.9 33.4 1.0
HD11 A:LEU232 4.9 41.0 0.2
HD11 A:LEU232 4.9 41.0 0.2
C06 A:2O8402 4.9 53.8 0.2
C06 A:2O8402 4.9 53.8 0.2
NH2 A:ARG199 4.9 25.4 1.0
HA A:LEU192 5.0 37.8 1.0
HD12 A:LEU232 5.0 41.3 0.3
HD12 A:LEU232 5.0 41.5 0.3
CD1 A:LEU195 5.0 30.6 1.0
CA A:LEU195 5.0 29.0 1.0
HB2 A:ARG199 5.0 31.0 1.0

Fluorine binding site 5 out of 6 in 5qez

Go back to Fluorine Binding Sites List in 5qez
Fluorine binding site 5 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000713B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000713B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:68.5
occ:0.19
 F A:2O8402 0.0 68.5 0.2
F A:2O8402 0.0 68.5 0.2
C04 A:2O8402 1.3 48.3 0.2
C04 A:2O8402 1.3 48.3 0.2
HE1 A:PHE196 1.4 36.1 0.3
F02 A:2O8402 2.0 50.4 0.2
F02 A:2O8402 2.0 50.5 0.2
F01 A:2O8402 2.0 54.0 0.2
F01 A:2O8402 2.0 54.0 0.2
HD13 A:LEU232 2.1 41.3 0.3
HD13 A:LEU232 2.1 41.5 0.3
HD13 A:LEU232 2.3 41.0 0.2
HD13 A:LEU232 2.3 41.0 0.2
CE1 A:PHE196 2.3 30.1 0.3
HZ A:PHE196 2.4 43.0 0.3
CZ A:PHE196 2.4 35.9 0.3
S A:2O8402 2.6 73.9 0.2
S A:2O8402 2.6 73.8 0.2
HD11 A:LEU232 2.7 41.5 0.3
HD11 A:LEU232 2.7 41.3 0.3
CE2 A:PHE196 2.8 40.2 0.3
CD1 A:LEU232 2.8 34.5 0.3
CD1 A:LEU232 2.8 34.6 0.3
HD23 A:LEU195 2.8 40.5 1.0
HE2 A:PHE196 2.9 48.3 0.3
HD22 A:LEU195 3.0 40.5 1.0
CD1 A:LEU232 3.1 34.2 0.2
CD1 A:LEU232 3.1 34.1 0.2
HD11 A:LEU232 3.1 41.0 0.2
HD11 A:LEU232 3.1 41.0 0.2
CE1 A:PHE196 3.2 40.4 0.3
HD1 A:PHE196 3.2 32.7 0.3
CD1 A:PHE196 3.2 27.2 0.3
CZ A:PHE196 3.3 39.4 0.3
HZ A:PHE196 3.3 47.3 0.3
CD2 A:LEU195 3.3 33.8 1.0
HD12 A:LEU232 3.4 41.3 0.3
HD12 A:LEU232 3.4 41.5 0.3
CZ A:ARG199 3.5 34.9 1.0
HE1 A:PHE196 3.5 48.5 0.3
HG A:LEU195 3.6 35.5 1.0
NH1 A:ARG199 3.6 34.0 1.0
HB3 A:LEU232 3.6 34.4 0.2
HB3 A:LEU232 3.6 34.5 0.2
HB2 A:LEU232 3.6 34.5 0.2
HB2 A:LEU232 3.6 34.4 0.2
CD2 A:PHE196 3.7 33.6 0.3
NH2 A:ARG199 3.7 25.4 1.0
HD12 A:LEU232 3.7 41.0 0.2
HD12 A:LEU232 3.7 41.0 0.2
HB3 A:LEU232 3.7 35.1 0.3
HB3 A:LEU232 3.7 35.1 0.3
HB2 A:LEU232 3.7 35.1 0.3
HB2 A:LEU232 3.7 35.1 0.3
HH12 A:ARG199 3.8 40.9 1.0
HH22 A:ARG199 3.8 30.4 1.0
NE A:ARG199 3.9 27.7 1.0
HH11 A:ARG199 3.9 40.9 1.0
HD2 A:ARG199 3.9 33.4 1.0
C02 A:2O8402 4.0 53.5 0.2
C02 A:2O8402 4.0 53.5 0.2
CD1 A:PHE196 4.0 33.5 0.3
CB A:LEU232 4.0 28.7 0.2
CB A:LEU232 4.0 28.7 0.2
HH21 A:ARG199 4.0 30.4 1.0
CB A:LEU232 4.0 29.3 0.3
CB A:LEU232 4.0 29.2 0.3
CG A:LEU232 4.0 30.2 0.3
CG A:LEU232 4.0 30.2 0.3
CG A:LEU195 4.0 29.6 1.0
CG A:LEU232 4.1 31.2 0.2
CG A:LEU232 4.1 31.2 0.2
HD21 A:LEU195 4.2 40.5 1.0
HE A:ARG199 4.2 33.3 1.0
HD21 A:LEU192 4.2 45.7 1.0
CG A:PHE196 4.2 29.5 0.3
HD2 A:PHE196 4.2 40.3 0.3
HD21 A:LEU232 4.3 43.3 0.2
HD21 A:LEU232 4.3 43.2 0.2
HG12 A:ILE281 4.3 70.7 0.2
HG12 A:ILE281 4.3 70.7 0.2
HD12 A:ILE281 4.4 1.0 0.3
HD12 A:ILE281 4.4 0.4 0.3
CD A:ARG199 4.4 27.8 1.0
HA A:ASP229 4.5 29.1 1.0
HD21 A:LEU232 4.5 40.2 0.3
HD21 A:LEU232 4.5 40.1 0.3
H4 A:2O8402 4.5 58.0 0.2
H4 A:2O8402 4.5 58.0 0.2
HD12 A:ILE281 4.6 62.1 0.2
HD12 A:ILE281 4.6 62.2 0.2
HD23 A:LEU192 4.6 45.7 1.0
CG A:PHE196 4.6 32.3 0.3
CE2 A:PHE196 4.6 46.6 0.3
HB3 A:LEU195 4.6 29.8 1.0
HD1 A:PHE196 4.7 40.2 0.3
C05 A:2O8402 4.7 48.3 0.2
C05 A:2O8402 4.7 48.3 0.2
HG A:LEU232 4.7 36.3 0.3
HG A:LEU232 4.7 36.3 0.3
CD2 A:LEU232 4.7 36.0 0.2
CD2 A:LEU232 4.7 36.1 0.2
H1 A:2O8402 4.8 67.5 0.2
H1 A:2O8402 4.8 67.5 0.2
CD2 A:LEU232 4.8 33.5 0.3
CD2 A:LEU232 4.8 33.5 0.3
C01 A:2O8402 4.8 56.2 0.2
C01 A:2O8402 4.8 56.2 0.2
CD2 A:LEU192 4.8 38.1 1.0
O A:HOH583 4.8 30.1 0.3
O A:HOH583 4.8 30.1 0.3
HG A:LEU232 4.9 37.4 0.2
HG A:LEU232 4.9 37.4 0.2
HD12 A:LEU195 4.9 36.8 1.0
HD3 A:ARG199 4.9 33.4 1.0
HA3 A:GLY277 4.9 41.1 1.0
CB A:LEU195 5.0 24.8 1.0

Fluorine binding site 6 out of 6 in 5qez

Go back to Fluorine Binding Sites List in 5qez
Fluorine binding site 6 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000713B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000713B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:68.5
occ:0.19
 F A:2O8402 0.0 68.5 0.2
F A:2O8402 0.0 68.5 0.2
C04 A:2O8402 1.3 48.3 0.2
C04 A:2O8402 1.3 48.3 0.2
HE1 A:PHE196 1.4 36.1 0.3
F02 A:2O8402 2.0 50.4 0.2
F02 A:2O8402 2.0 50.5 0.2
F01 A:2O8402 2.0 54.0 0.2
F01 A:2O8402 2.0 54.0 0.2
HD13 A:LEU232 2.1 41.3 0.3
HD13 A:LEU232 2.1 41.5 0.3
HD13 A:LEU232 2.3 41.0 0.2
HD13 A:LEU232 2.3 41.0 0.2
CE1 A:PHE196 2.3 30.1 0.3
HZ A:PHE196 2.4 43.0 0.3
CZ A:PHE196 2.4 35.9 0.3
S A:2O8402 2.6 73.9 0.2
S A:2O8402 2.6 73.8 0.2
HD11 A:LEU232 2.7 41.5 0.3
HD11 A:LEU232 2.7 41.3 0.3
CE2 A:PHE196 2.8 40.2 0.3
CD1 A:LEU232 2.8 34.5 0.3
CD1 A:LEU232 2.8 34.6 0.3
HD23 A:LEU195 2.8 40.5 1.0
HE2 A:PHE196 2.9 48.3 0.3
HD22 A:LEU195 3.0 40.5 1.0
CD1 A:LEU232 3.1 34.2 0.2
CD1 A:LEU232 3.1 34.1 0.2
HD11 A:LEU232 3.1 41.0 0.2
HD11 A:LEU232 3.1 41.0 0.2
CE1 A:PHE196 3.2 40.4 0.3
HD1 A:PHE196 3.2 32.7 0.3
CD1 A:PHE196 3.2 27.2 0.3
CZ A:PHE196 3.3 39.4 0.3
HZ A:PHE196 3.3 47.3 0.3
CD2 A:LEU195 3.3 33.8 1.0
HD12 A:LEU232 3.4 41.3 0.3
HD12 A:LEU232 3.4 41.5 0.3
CZ A:ARG199 3.5 34.9 1.0
HE1 A:PHE196 3.5 48.5 0.3
HG A:LEU195 3.6 35.5 1.0
NH1 A:ARG199 3.6 34.0 1.0
HB3 A:LEU232 3.6 34.4 0.2
HB3 A:LEU232 3.6 34.5 0.2
HB2 A:LEU232 3.6 34.5 0.2
HB2 A:LEU232 3.6 34.4 0.2
CD2 A:PHE196 3.7 33.6 0.3
NH2 A:ARG199 3.7 25.4 1.0
HD12 A:LEU232 3.7 41.0 0.2
HD12 A:LEU232 3.7 41.0 0.2
HB3 A:LEU232 3.7 35.1 0.3
HB3 A:LEU232 3.7 35.1 0.3
HB2 A:LEU232 3.7 35.1 0.3
HB2 A:LEU232 3.7 35.1 0.3
HH12 A:ARG199 3.8 40.9 1.0
HH22 A:ARG199 3.8 30.4 1.0
NE A:ARG199 3.9 27.7 1.0
HH11 A:ARG199 3.9 40.9 1.0
HD2 A:ARG199 3.9 33.4 1.0
C02 A:2O8402 4.0 53.5 0.2
C02 A:2O8402 4.0 53.5 0.2
CD1 A:PHE196 4.0 33.5 0.3
CB A:LEU232 4.0 28.7 0.2
CB A:LEU232 4.0 28.7 0.2
HH21 A:ARG199 4.0 30.4 1.0
CB A:LEU232 4.0 29.3 0.3
CB A:LEU232 4.0 29.2 0.3
CG A:LEU232 4.0 30.2 0.3
CG A:LEU232 4.0 30.2 0.3
CG A:LEU195 4.0 29.6 1.0
CG A:LEU232 4.1 31.2 0.2
CG A:LEU232 4.1 31.2 0.2
HD21 A:LEU195 4.2 40.5 1.0
HE A:ARG199 4.2 33.3 1.0
HD21 A:LEU192 4.2 45.7 1.0
CG A:PHE196 4.2 29.5 0.3
HD2 A:PHE196 4.2 40.3 0.3
HD21 A:LEU232 4.3 43.3 0.2
HD21 A:LEU232 4.3 43.2 0.2
HG12 A:ILE281 4.3 70.7 0.2
HG12 A:ILE281 4.3 70.7 0.2
HD12 A:ILE281 4.4 1.0 0.3
HD12 A:ILE281 4.4 0.4 0.3
CD A:ARG199 4.4 27.8 1.0
HA A:ASP229 4.5 29.1 1.0
HD21 A:LEU232 4.5 40.2 0.3
HD21 A:LEU232 4.5 40.1 0.3
H4 A:2O8402 4.5 58.0 0.2
H4 A:2O8402 4.5 58.0 0.2
HD12 A:ILE281 4.6 62.1 0.2
HD12 A:ILE281 4.6 62.2 0.2
HD23 A:LEU192 4.6 45.7 1.0
CG A:PHE196 4.6 32.3 0.3
CE2 A:PHE196 4.6 46.6 0.3
HB3 A:LEU195 4.6 29.8 1.0
HD1 A:PHE196 4.7 40.2 0.3
C05 A:2O8402 4.7 48.3 0.2
C05 A:2O8402 4.7 48.3 0.2
HG A:LEU232 4.7 36.3 0.3
HG A:LEU232 4.7 36.3 0.3
CD2 A:LEU232 4.7 36.0 0.2
CD2 A:LEU232 4.7 36.1 0.2
H1 A:2O8402 4.8 67.5 0.2
H1 A:2O8402 4.8 67.5 0.2
CD2 A:LEU232 4.8 33.5 0.3
CD2 A:LEU232 4.8 33.5 0.3
C01 A:2O8402 4.8 56.2 0.2
C01 A:2O8402 4.8 56.2 0.2
CD2 A:LEU192 4.8 38.1 1.0
O A:HOH583 4.8 30.1 0.3
O A:HOH583 4.8 30.1 0.3
HG A:LEU232 4.9 37.4 0.2
HG A:LEU232 4.9 37.4 0.2
HD12 A:LEU195 4.9 36.8 1.0
HD3 A:ARG199 4.9 33.4 1.0
HA3 A:GLY277 4.9 41.1 1.0
CB A:LEU195 5.0 24.8 1.0

Reference:

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
Page generated: Thu Aug 1 13:08:47 2024

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