Chlorine 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:

Fluorine

(F)

6 atoms

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

Chlorine binding site 1 out of 2 in the NOTUM_ARUK3000438


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of NOTUM_ARUK3000438 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:44.6 occ:0.60 CL A:7SQ404 0.0 44.6 0.6 CL A:7SQ404 1.4 49.5 0.4 F A:7SQ404 1.6 31.4 0.4 C6 A:7SQ404 1.7 31.0 0.6 C6 A:7SQ404 1.9 34.2 0.4 C A:7SQ404 2.0 32.7 0.4 C1 A:7SQ404 2.2 31.9 0.4 F1 A:7SQ404 2.3 40.8 0.4 F1 A:7SQ404 2.6 39.7 0.6 C5 A:7SQ404 2.7 32.3 0.6 C1 A:7SQ404 2.7 36.0 0.6 H2 A:7SQ404 2.8 38.7 0.6 C A:7SQ404 3.1 23.8 0.6 C5 A:7SQ404 3.2 32.0 0.4 F2 A:7SQ404 3.2 35.7 0.4 HB3 A:PHE242 3.5 25.1 1.0 HG13 A:ILE214 3.5 35.1 1.0 C2 A:7SQ404 3.5 34.0 0.4 HD2 A:PHE191 3.5 25.3 1.0 HB2 A:PHE191 3.7 24.3 1.0 H2 A:7SQ404 3.7 38.5 0.4 CZ A:PHE243 3.9 24.5 1.0 O A:PHE242 3.9 21.6 1.0 HZ A:PHE243 4.0 29.4 1.0 C4 A:7SQ404 4.0 31.7 0.6 C2 A:7SQ404 4.0 31.4 0.6 CE1 A:PHE243 4.0 22.0 1.0 HD11 A:ILE214 4.0 35.4 1.0 HB2 A:PRO210 4.0 47.9 1.0 F2 A:7SQ404 4.1 45.8 0.6 CD2 A:PHE191 4.1 21.1 1.0 F A:7SQ404 4.1 48.4 0.6 HE1 A:PHE243 4.2 26.4 1.0 H A:7SQ404 4.2 40.8 0.4 C4 A:7SQ404 4.2 33.4 0.4 CE2 A:PHE243 4.3 23.0 1.0 CG1 A:ILE214 4.3 29.3 1.0 CB A:PHE242 4.4 20.9 1.0 C3 A:7SQ404 4.4 31.9 0.4 CB A:PHE191 4.4 20.2 1.0 HG21 A:THR159 4.4 21.6 1.0 HB2 A:PHE242 4.4 25.1 1.0 HD2 A:PHE242 4.5 26.1 1.0 HG12 A:ILE214 4.5 35.1 1.0 C3 A:7SQ404 4.5 31.4 0.6 CG A:PHE191 4.5 20.7 1.0 HB3 A:PHE191 4.5 24.3 1.0 CD1 A:PHE243 4.5 20.4 1.0 C A:PHE242 4.6 22.1 1.0 HE2 A:PHE243 4.6 27.6 1.0 CD1 A:ILE214 4.7 29.5 1.0 HB3 A:PRO210 4.8 47.9 1.0 CD2 A:PHE243 4.8 21.6 1.0 O A:HOH518 4.8 19.3 1.0 H1 A:7SQ404 4.8 38.0 0.6 CB A:PRO210 4.8 40.0 1.0 CE2 A:PHE191 4.8 20.8 1.0 HA A:PHE243 4.9 22.1 1.0 H A:7SQ404 4.9 37.7 0.6 HE2 A:PHE191 4.9 25.0 1.0 CG A:PHE243 4.9 20.2 1.0 HD1 A:PHE243 4.9 24.5 1.0 HD12 A:ILE214 5.0 35.4 1.0

Chlorine binding site 2 out of 2 in the NOTUM_ARUK3000438


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of NOTUM_ARUK3000438 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:49.5 occ:0.40 CL A:7SQ404 0.0 49.5 0.4 CL A:7SQ404 1.4 44.6 0.6 F1 A:7SQ404 1.5 39.7 0.6 C6 A:7SQ404 1.7 34.2 0.4 C6 A:7SQ404 2.3 31.0 0.6 C A:7SQ404 2.4 23.8 0.6 HB2 A:PRO210 2.6 47.9 1.0 F A:7SQ404 2.7 31.4 0.4 C5 A:7SQ404 2.7 32.0 0.4 C1 A:7SQ404 2.7 36.0 0.6 C1 A:7SQ404 2.7 31.9 0.4 H2 A:7SQ404 2.8 38.5 0.4 HZ A:PHE243 3.1 29.4 1.0 F A:7SQ404 3.1 48.4 0.6 C A:7SQ404 3.1 32.7 0.4 CZ A:PHE243 3.3 24.5 1.0 HB3 A:PRO210 3.4 47.9 1.0 CB A:PRO210 3.4 40.0 1.0 F2 A:7SQ404 3.5 45.8 0.6 HG13 A:ILE214 3.5 35.1 1.0 C5 A:7SQ404 3.5 32.3 0.6 HE1 A:PHE243 3.5 26.4 1.0 CE1 A:PHE243 3.6 22.0 1.0 F1 A:7SQ404 3.7 40.8 0.4 H2 A:7SQ404 3.8 38.7 0.6 HB2 A:PHE191 4.0 24.3 1.0 C4 A:7SQ404 4.0 33.4 0.4 C2 A:7SQ404 4.0 34.0 0.4 HG12 A:ILE214 4.0 35.1 1.0 C2 A:7SQ404 4.0 31.4 0.6 CE2 A:PHE243 4.1 23.0 1.0 CG1 A:ILE214 4.2 29.3 1.0 HD11 A:ILE214 4.3 35.4 1.0 HG2 A:PRO210 4.3 51.3 1.0 CG A:PRO210 4.3 42.8 1.0 F2 A:7SQ404 4.3 35.7 0.4 HG3 A:PRO210 4.3 51.3 1.0 HE2 A:PHE243 4.3 27.6 1.0 HB3 A:PHE191 4.3 24.3 1.0 HD2 A:PHE191 4.4 25.3 1.0 CD1 A:PHE243 4.5 20.4 1.0 C3 A:7SQ404 4.5 31.9 0.4 CB A:PHE191 4.5 20.2 1.0 HB3 A:PHE242 4.6 25.1 1.0 CA A:PRO210 4.6 37.7 1.0 C4 A:7SQ404 4.6 31.7 0.6 C A:PRO210 4.7 30.5 1.0 O A:PRO210 4.7 28.7 1.0 CD2 A:PHE191 4.7 21.1 1.0 H A:7SQ404 4.7 37.7 0.6 CG A:PHE191 4.8 20.7 1.0 CD1 A:ILE214 4.8 29.5 1.0 H1 A:7SQ404 4.8 40.1 0.4 C3 A:7SQ404 4.8 31.4 0.6 HA A:PRO210 4.8 45.3 1.0 CD2 A:PHE243 4.9 21.6 1.0 H A:7SQ404 4.9 40.8 0.4 HD1 A:PHE243 4.9 24.5 1.0

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