Chlorine in PDB 7b50: Notum Complex with ARUK3003778

All present enzymatic activity of Notum Complex with ARUK3003778:
3.1.1.98;

The structure of Notum Complex with ARUK3003778, PDB code: 7b50 was solved by E.Y.Jones, P.Fish, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.01 / 1.33
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.34, 72.874, 77.901, 90, 90, 90
R / Rfree (%)	20.1 / 20.5

The binding sites of Chlorine atom in the Notum Complex with ARUK3003778 (pdb code 7b50). 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 Complex with ARUK3003778, PDB code: 7b50:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Notum Complex with ARUK3003778


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Notum Complex with ARUK3003778 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:48.8 occ:1.00 CL1 A:SXQ504 0.0 48.8 1.0 C02 A:SXQ504 1.8 28.9 1.0 C03 A:SXQ504 2.6 26.4 1.0 C07 A:SXQ504 2.8 33.4 1.0 O A:PHE319 3.0 17.6 1.0 CE1 A:PHE320 3.0 20.0 1.0 CZ A:PHE320 3.1 21.9 1.0 CD1 A:PHE320 3.2 18.2 1.0 CE2 A:PHE320 3.3 21.1 1.0 CL2 A:SXQ504 3.4 54.7 1.0 CG A:PHE320 3.4 17.4 1.0 CD2 A:PHE320 3.4 20.3 1.0 C A:PHE319 3.5 16.8 1.0 CB A:PHE319 3.8 16.8 1.0 O A:HOH629 3.9 17.3 1.0 C04 A:SXQ504 3.9 24.9 1.0 N A:PHE320 3.9 17.3 1.0 CA A:PHE320 4.0 16.5 1.0 C06 A:SXQ504 4.0 30.4 1.0 CB A:PHE268 4.1 16.6 1.0 CB A:PHE320 4.3 17.8 1.0 CA A:PHE319 4.3 17.2 1.0 CD2 A:PHE268 4.4 19.1 1.0 C05 A:SXQ504 4.4 29.6 1.0 CG A:PHE268 4.7 17.9 1.0

Chlorine binding site 2 out of 2 in the Notum Complex with ARUK3003778


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Notum Complex with ARUK3003778 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:54.7 occ:1.00 CL2 A:SXQ504 0.0 54.7 1.0 C07 A:SXQ504 1.8 33.4 1.0 C06 A:SXQ504 2.7 30.4 1.0 C02 A:SXQ504 2.8 28.9 1.0 CG1 A:ILE291 3.3 35.5 1.0 CL1 A:SXQ504 3.4 48.8 1.0 CZ A:PHE320 3.7 21.9 1.0 O A:PRO287 3.8 42.4 1.0 C05 A:SXQ504 4.0 29.6 1.0 C03 A:SXQ504 4.1 26.4 1.0 C A:PRO287 4.1 42.9 1.0 CD1 A:ILE291 4.2 31.5 1.0 CB A:PRO287 4.2 47.8 1.0 CE2 A:PHE320 4.3 21.1 1.0 CB A:ILE291 4.3 32.8 1.0 CE1 A:PHE320 4.4 20.0 1.0 C04 A:SXQ504 4.6 24.9 1.0 N A:THR288 4.6 42.8 1.0 CA A:PRO287 4.7 46.4 1.0 OH A:TYR129 4.7 31.0 1.0 CA A:THR288 4.9 39.5 1.0

D.Steadman, B.N.Atkinson, Y.Zhao, N.J.Willis, S.Frew, A.Monaghan, C.Patel, E.Armstrong, K.Costelloe, L.Magno, M.Bictash, E.Y.Jones, P.V.Fish, F.Svensson. Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity. J.Med.Chem. V. 65 562 2022.
ISSN: ISSN 0022-2623
PubMed: 34939789
DOI: 10.1021/ACS.JMEDCHEM.1C01735