Fluorine in PDB 7pjr: NOTUM_ARUK3000438

All present enzymatic activity of NOTUM_ARUK3000438:
3.1.1.98;

The structure of NOTUM_ARUK3000438, PDB code: 7pjr was solved by L.Vecchia, Y.Zhao, P.Fish, E.Y.Jones, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.12 / 1.51
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.49, 72.25, 78.7, 90, 90, 90
R / Rfree (%)	18.4 / 20.6

The structure of NOTUM_ARUK3000438 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the NOTUM_ARUK3000438 (pdb code 7pjr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the NOTUM_ARUK3000438, PDB code: 7pjr:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the NOTUM_ARUK3000438


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of NOTUM_ARUK3000438 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:48.4 occ:0.60 F A:7SQ404 0.0 48.4 0.6 H2 A:7SQ404 1.0 38.5 0.4 C A:7SQ404 1.3 23.8 0.6 C5 A:7SQ404 1.4 32.0 0.4 F2 A:7SQ404 2.1 45.8 0.6 F1 A:7SQ404 2.1 39.7 0.6 C4 A:7SQ404 2.1 33.4 0.4 HB3 A:PRO210 2.3 47.9 1.0 C1 A:7SQ404 2.3 36.0 0.6 H1 A:7SQ404 2.4 40.1 0.4 HG11 A:VAL269 2.4 36.4 1.0 C6 A:7SQ404 2.4 34.2 0.4 H A:7SQ404 2.8 37.7 0.6 C2 A:7SQ404 2.9 31.4 0.6 HG3 A:PRO210 3.0 51.3 1.0 CB A:PRO210 3.0 40.0 1.0 CL A:7SQ404 3.1 49.5 0.4 HB2 A:PRO210 3.1 47.9 1.0 C3 A:7SQ404 3.3 31.9 0.4 CG1 A:VAL269 3.4 30.3 1.0 C6 A:7SQ404 3.4 31.0 0.6 HG21 A:VAL269 3.5 38.9 1.0 CG A:PRO210 3.5 42.8 1.0 C1 A:7SQ404 3.5 31.9 0.4 HZ3 A:TRP51 3.6 37.2 1.0 HG13 A:VAL269 3.8 36.4 1.0 HG12 A:VAL269 3.8 36.4 1.0 C2 A:7SQ404 3.9 34.0 0.4 HB A:VAL269 4.0 37.9 1.0 CB A:VAL269 4.1 31.6 1.0 CG2 A:VAL269 4.1 32.4 1.0 C3 A:7SQ404 4.1 31.4 0.6 CL A:7SQ404 4.1 44.6 0.6 HG2 A:PRO210 4.1 51.3 1.0 HG22 A:VAL269 4.2 38.9 1.0 OH A:TYR52 4.3 40.4 1.0 HE1 A:TYR52 4.3 31.2 1.0 CA A:PRO210 4.4 37.7 1.0 C5 A:7SQ404 4.4 32.3 0.6 HA A:PRO210 4.4 45.3 1.0 CZ3 A:TRP51 4.4 31.0 1.0 N A:7SQ404 4.5 33.2 0.4 HD3 A:PRO210 4.5 49.4 1.0 CD A:PRO210 4.6 41.1 1.0 HB3 A:PHE191 4.7 24.3 1.0 H3 A:7SQ404 4.7 36.5 0.6 C4 A:7SQ404 4.7 31.7 0.6 HH2 A:TRP51 4.7 33.6 1.0 HH A:TYR52 4.8 48.5 1.0 N2 A:7SQ404 4.8 33.0 0.4 C A:7SQ404 4.9 32.7 0.4 CG A:PHE191 4.9 20.7 1.0 H A:7SQ404 4.9 40.8 0.4 HG23 A:VAL269 5.0 38.9 1.0

Fluorine binding site 2 out of 6 in the NOTUM_ARUK3000438


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of NOTUM_ARUK3000438 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:31.4 occ:0.40 F A:7SQ404 0.0 31.4 0.4 C A:7SQ404 1.3 32.7 0.4 CL A:7SQ404 1.6 44.6 0.6 H2 A:7SQ404 1.8 38.7 0.6 F1 A:7SQ404 2.1 40.8 0.4 F2 A:7SQ404 2.1 35.7 0.4 C6 A:7SQ404 2.2 31.0 0.6 C5 A:7SQ404 2.3 32.3 0.6 C1 A:7SQ404 2.3 31.9 0.4 HB3 A:PHE242 2.6 25.1 1.0 CL A:7SQ404 2.7 49.5 0.4 HG13 A:ILE214 2.8 35.1 1.0 C6 A:7SQ404 2.9 34.2 0.4 HD11 A:ILE214 2.9 35.4 1.0 HD2 A:PHE242 2.9 26.1 1.0 CB A:PHE242 3.5 20.9 1.0 CD1 A:ILE214 3.5 29.5 1.0 C1 A:7SQ404 3.6 36.0 0.6 CG1 A:ILE214 3.6 29.3 1.0 C2 A:7SQ404 3.6 34.0 0.4 HG21 A:THR159 3.6 21.6 1.0 C4 A:7SQ404 3.6 31.7 0.6 HD12 A:ILE214 3.7 35.4 1.0 CD2 A:PHE242 3.7 21.8 1.0 HB2 A:PHE242 3.8 25.1 1.0 O A:PHE242 3.9 21.6 1.0 H A:7SQ404 3.9 40.8 0.4 F1 A:7SQ404 4.0 39.7 0.6 HG12 A:ILE214 4.0 35.1 1.0 HG11 A:VAL110 4.1 23.6 1.0 CG A:PHE242 4.1 20.8 1.0 HG21 A:VAL110 4.2 24.8 1.0 H1 A:7SQ404 4.2 38.0 0.6 C5 A:7SQ404 4.2 32.0 0.4 HG21 A:ILE214 4.2 31.6 1.0 C A:7SQ404 4.4 23.8 0.6 HD2 A:PHE191 4.4 25.3 1.0 HD13 A:ILE214 4.4 35.4 1.0 C A:PHE242 4.5 22.1 1.0 CG2 A:THR159 4.5 18.0 1.0 CA A:PHE242 4.6 19.6 1.0 C2 A:7SQ404 4.6 31.4 0.6 C3 A:7SQ404 4.6 31.4 0.6 C3 A:7SQ404 4.8 31.9 0.4 HG23 A:THR159 4.8 21.6 1.0 CB A:ILE214 4.8 24.2 1.0 HA A:PHE242 4.8 23.6 1.0 CE2 A:PHE242 4.9 20.6 1.0 CZ A:PHE243 4.9 24.5 1.0 H2 A:7SQ404 4.9 38.5 0.4 HB2 A:PRO210 4.9 47.9 1.0 CE2 A:PHE243 4.9 23.0 1.0 HZ A:PHE243 4.9 29.4 1.0 CG2 A:ILE214 4.9 26.4 1.0 CG1 A:VAL110 5.0 19.7 1.0 HE1 A:TYR52 5.0 31.2 1.0 HE2 A:PHE243 5.0 27.6 1.0

Fluorine binding site 3 out of 6 in the NOTUM_ARUK3000438


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of NOTUM_ARUK3000438 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:39.7 occ:0.60 F1 A:7SQ404 0.0 39.7 0.6 C A:7SQ404 1.3 23.8 0.6 H2 A:7SQ404 1.5 38.5 0.4 CL A:7SQ404 1.5 49.5 0.4 C6 A:7SQ404 1.8 34.2 0.4 C5 A:7SQ404 1.9 32.0 0.4 F2 A:7SQ404 2.1 45.8 0.6 F A:7SQ404 2.1 48.4 0.6 C1 A:7SQ404 2.3 36.0 0.6 CL A:7SQ404 2.6 44.6 0.6 HB2 A:PRO210 2.6 47.9 1.0 C6 A:7SQ404 2.8 31.0 0.6 HB3 A:PRO210 3.0 47.9 1.0 CB A:PRO210 3.2 40.0 1.0 C1 A:7SQ404 3.2 31.9 0.4 C4 A:7SQ404 3.2 33.4 0.4 HE1 A:PHE243 3.3 26.4 1.0 HG3 A:PRO210 3.3 51.3 1.0 HB3 A:PHE191 3.4 24.3 1.0 HB2 A:PHE191 3.5 24.3 1.0 HZ A:PHE243 3.6 29.4 1.0 C2 A:7SQ404 3.6 31.4 0.6 CG A:PRO210 3.6 42.8 1.0 HG2 A:PRO210 3.7 51.3 1.0 CE1 A:PHE243 3.7 22.0 1.0 CB A:PHE191 3.8 20.2 1.0 H1 A:7SQ404 3.8 40.1 0.4 CZ A:PHE243 3.9 24.5 1.0 H A:7SQ404 4.0 37.7 0.6 F A:7SQ404 4.0 31.4 0.4 CG A:PHE191 4.0 20.7 1.0 C A:7SQ404 4.1 32.7 0.4 C5 A:7SQ404 4.1 32.3 0.6 C2 A:7SQ404 4.1 34.0 0.4 C3 A:7SQ404 4.2 31.9 0.4 HG21 A:VAL269 4.2 38.9 1.0 HG11 A:VAL269 4.3 36.4 1.0 HD2 A:PHE191 4.3 25.3 1.0 CD2 A:PHE191 4.3 21.1 1.0 F1 A:7SQ404 4.4 40.8 0.4 CA A:PRO210 4.6 37.7 1.0 CD1 A:PHE191 4.7 28.1 1.0 CD1 A:PHE243 4.7 20.4 1.0 C3 A:7SQ404 4.7 31.4 0.6 H2 A:7SQ404 4.8 38.7 0.6 HG13 A:ILE214 4.9 35.1 1.0 HD1 A:PHE191 4.9 33.7 1.0 C4 A:7SQ404 5.0 31.7 0.6 HA A:PRO210 5.0 45.3 1.0 CE2 A:PHE243 5.0 23.0 1.0 HD1 A:PHE243 5.0 24.5 1.0

Fluorine binding site 4 out of 6 in the NOTUM_ARUK3000438


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of NOTUM_ARUK3000438 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:40.8 occ:0.40 F1 A:7SQ404 0.0 40.8 0.4 C A:7SQ404 1.3 32.7 0.4 H2 A:7SQ404 1.9 38.7 0.6 F A:7SQ404 2.1 31.4 0.4 C5 A:7SQ404 2.1 32.3 0.6 F2 A:7SQ404 2.1 35.7 0.4 C6 A:7SQ404 2.2 31.0 0.6 CL A:7SQ404 2.3 44.6 0.6 C1 A:7SQ404 2.4 31.9 0.4 HG21 A:THR159 2.4 21.6 1.0 HD2 A:PHE191 2.7 25.3 1.0 C2 A:7SQ404 3.1 34.0 0.4 OG1 A:THR159 3.1 20.0 1.0 C4 A:7SQ404 3.2 31.7 0.6 C6 A:7SQ404 3.2 34.2 0.4 CG2 A:THR159 3.2 18.0 1.0 HG1 A:THR159 3.2 24.0 1.0 H A:7SQ404 3.2 40.8 0.4 O A:PHE242 3.3 21.6 1.0 HG23 A:THR159 3.3 21.6 1.0 C1 A:7SQ404 3.4 36.0 0.6 CD2 A:PHE191 3.4 21.1 1.0 HB3 A:PHE242 3.5 25.1 1.0 HE2 A:PHE191 3.5 25.0 1.0 CL A:7SQ404 3.7 49.5 0.4 CB A:THR159 3.7 18.2 1.0 H1 A:7SQ404 3.7 38.0 0.6 CE2 A:PHE191 3.8 20.8 1.0 HG11 A:VAL110 3.8 23.6 1.0 HD2 A:PHE242 3.9 26.1 1.0 O A:HOH518 3.9 19.3 1.0 HB A:THR159 3.9 21.9 1.0 HG22 A:THR159 4.0 21.6 1.0 C3 A:7SQ404 4.0 31.4 0.6 C2 A:7SQ404 4.1 31.4 0.6 HB2 A:PHE191 4.1 24.3 1.0 C3 A:7SQ404 4.3 31.9 0.4 C5 A:7SQ404 4.3 32.0 0.4 C A:PHE242 4.3 22.1 1.0 CB A:PHE242 4.4 20.9 1.0 F1 A:7SQ404 4.4 39.7 0.6 CG A:PHE191 4.4 20.7 1.0 C A:7SQ404 4.5 23.8 0.6 HG13 A:VAL110 4.6 23.6 1.0 O A:GLY189 4.6 20.3 1.0 CG1 A:VAL110 4.6 19.7 1.0 HD11 A:ILE214 4.7 35.4 1.0 CD2 A:PHE242 4.7 21.8 1.0 C4 A:7SQ404 4.7 33.4 0.4 CB A:PHE191 4.8 20.2 1.0 CA A:PHE242 4.9 19.6 1.0 HG21 A:VAL110 4.9 24.8 1.0 HA A:PHE242 4.9 23.6 1.0 HB2 A:PHE242 4.9 25.1 1.0 HG13 A:ILE214 4.9 35.1 1.0 HA A:PHE243 5.0 22.1 1.0

Fluorine binding site 5 out of 6 in the NOTUM_ARUK3000438


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of NOTUM_ARUK3000438 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:45.8 occ:0.60 F2 A:7SQ404 0.0 45.8 0.6 H2 A:7SQ404 1.2 38.5 0.4 C A:7SQ404 1.3 23.8 0.6 C5 A:7SQ404 1.7 32.0 0.4 F1 A:7SQ404 2.1 39.7 0.6 F A:7SQ404 2.1 48.4 0.6 C4 A:7SQ404 2.3 33.4 0.4 C1 A:7SQ404 2.3 36.0 0.6 H1 A:7SQ404 2.4 40.1 0.4 C6 A:7SQ404 2.7 34.2 0.4 HB3 A:PHE191 2.7 24.3 1.0 H A:7SQ404 2.8 37.7 0.6 C2 A:7SQ404 3.0 31.4 0.6 CG A:PHE191 3.0 20.7 1.0 CD1 A:PHE191 3.0 28.1 1.0 HD1 A:PHE191 3.1 33.7 1.0 HG21 A:VAL269 3.1 38.9 1.0 CB A:PHE191 3.3 20.2 1.0 HG11 A:VAL269 3.5 36.4 1.0 CL A:7SQ404 3.5 49.5 0.4 C3 A:7SQ404 3.5 31.9 0.4 C6 A:7SQ404 3.5 31.0 0.6 HB2 A:PHE191 3.5 24.3 1.0 CD2 A:PHE191 3.6 21.1 1.0 CE1 A:PHE191 3.7 27.7 1.0 HG22 A:VAL269 3.7 38.9 1.0 C1 A:7SQ404 3.8 31.9 0.4 HG3 A:PRO210 3.9 51.3 1.0 CG2 A:VAL269 3.9 32.4 1.0 HD2 A:PHE191 4.1 25.3 1.0 CL A:7SQ404 4.1 44.6 0.6 HB3 A:PRO210 4.1 47.9 1.0 C2 A:7SQ404 4.1 34.0 0.4 HE1 A:PHE191 4.2 33.3 1.0 CE2 A:PHE191 4.2 20.8 1.0 HA A:GLN266 4.2 24.1 1.0 CZ A:PHE191 4.2 26.0 1.0 CG1 A:VAL269 4.3 30.3 1.0 C3 A:7SQ404 4.3 31.4 0.6 HB2 A:PRO210 4.3 47.9 1.0 HG13 A:VAL269 4.4 36.4 1.0 CB A:PRO210 4.5 40.0 1.0 HE1 A:PHE243 4.6 26.4 1.0 N A:7SQ404 4.6 33.2 0.4 CG A:PRO210 4.6 42.8 1.0 OE1 A:GLN266 4.6 22.3 1.0 CB A:VAL269 4.6 31.6 1.0 N2 A:7SQ404 4.6 33.0 0.4 HG23 A:VAL269 4.6 38.9 1.0 CA A:PHE191 4.7 18.0 1.0 H3 A:7SQ404 4.7 36.5 0.6 C5 A:7SQ404 4.7 32.3 0.6 HB A:VAL269 4.8 37.9 1.0 HA A:PHE191 4.8 21.6 1.0 HG2 A:PRO210 4.8 51.3 1.0 HE2 A:PHE191 4.9 25.0 1.0 H A:LEU192 4.9 23.4 1.0 HZ A:PHE191 5.0 31.2 1.0 HZ3 A:TRP51 5.0 37.2 1.0

Fluorine binding site 6 out of 6 in the NOTUM_ARUK3000438


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of NOTUM_ARUK3000438 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:35.7 occ:0.40 F2 A:7SQ404 0.0 35.7 0.4 H2 A:7SQ404 0.5 38.7 0.6 C A:7SQ404 1.3 32.7 0.4 C5 A:7SQ404 1.5 32.3 0.6 F A:7SQ404 2.1 31.4 0.4 F1 A:7SQ404 2.1 40.8 0.4 C4 A:7SQ404 2.3 31.7 0.6 C1 A:7SQ404 2.4 31.9 0.4 H1 A:7SQ404 2.4 38.0 0.6 HG11 A:VAL110 2.4 23.6 1.0 H A:7SQ404 2.5 40.8 0.4 C6 A:7SQ404 2.6 31.0 0.6 HG21 A:VAL110 2.8 24.8 1.0 C2 A:7SQ404 2.8 34.0 0.4 HG21 A:THR159 2.9 21.6 1.0 HD2 A:PHE242 3.0 26.1 1.0 CG1 A:VAL110 3.2 19.7 1.0 HG13 A:VAL110 3.2 23.6 1.0 HD11 A:ILE214 3.2 35.4 1.0 CL A:7SQ404 3.2 44.6 0.6 CG2 A:VAL110 3.5 20.7 1.0 HG22 A:VAL110 3.6 24.8 1.0 C6 A:7SQ404 3.6 34.2 0.4 C3 A:7SQ404 3.6 31.4 0.6 CG2 A:THR159 3.8 18.0 1.0 HB3 A:PHE242 3.8 25.1 1.0 HB A:THR159 3.9 21.9 1.0 C1 A:7SQ404 3.9 36.0 0.6 CD2 A:PHE242 3.9 21.8 1.0 CB A:VAL110 3.9 17.0 1.0 HG12 A:VAL110 3.9 23.6 1.0 OG1 A:THR159 4.1 20.0 1.0 CD1 A:ILE214 4.1 29.5 1.0 HD12 A:ILE214 4.1 35.4 1.0 CB A:THR159 4.1 18.2 1.0 C3 A:7SQ404 4.2 31.9 0.4 C2 A:7SQ404 4.2 31.4 0.6 HG22 A:THR159 4.3 21.6 1.0 HB A:VAL110 4.3 20.4 1.0 CL A:7SQ404 4.3 49.5 0.4 HG23 A:VAL110 4.3 24.8 1.0 HE1 A:TYR52 4.3 31.2 1.0 HG13 A:ILE214 4.4 35.1 1.0 HG23 A:THR159 4.4 21.6 1.0 HE2 A:PHE242 4.5 24.7 1.0 HG1 A:THR159 4.5 24.0 1.0 H3 A:7SQ404 4.5 35.3 0.4 HD1 A:TYR52 4.5 28.7 1.0 HA A:ALA156 4.5 19.5 1.0 HE2 A:PHE191 4.5 25.0 1.0 HD2 A:PHE191 4.6 25.3 1.0 CE2 A:PHE242 4.7 20.6 1.0 CB A:PHE242 4.7 20.9 1.0 HD13 A:ILE214 4.7 35.4 1.0 CE1 A:TYR52 4.7 26.0 1.0 N A:7SQ404 4.7 28.1 0.6 C5 A:7SQ404 4.8 32.0 0.4 CG1 A:ILE214 4.8 29.3 1.0 CG A:PHE242 4.8 20.8 1.0 CD1 A:TYR52 4.8 23.9 1.0 O A:PHE242 4.8 21.6 1.0 N2 A:7SQ404 4.9 31.0 0.6 C4 A:7SQ404 5.0 33.4 0.4

L.Vecchia, Y.Zhao, P.Fish, E.Y.Jones. Notum Inhibitors To Be Published.