Chlorine in PDB 7b89: Notum-FRAGMENT077

All present enzymatic activity of Notum-FRAGMENT077:
3.1.1.98;

The structure of Notum-FRAGMENT077, PDB code: 7b89 was solved by Y.Zhao, E.Y.Jonees, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.29 / 1.84
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.503, 72.347, 78.777, 90, 90, 90
R / Rfree (%)	23.7 / 25.1

The binding sites of Chlorine atom in the Notum-FRAGMENT077 (pdb code 7b89). 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-FRAGMENT077, PDB code: 7b89:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Notum-FRAGMENT077


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Notum-FRAGMENT077 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:25.8 occ:1.00 CL1 A:T1Z503 0.0 25.8 1.0 C04 A:T1Z503 1.8 28.7 1.0 C03 A:T1Z503 2.7 24.3 1.0 C05 A:T1Z503 2.8 24.0 1.0 CL2 A:T1Z503 3.2 29.1 1.0 CB A:PRO287 3.5 27.5 1.0 CG A:PRO287 3.6 28.2 1.0 CG A:PHE268 3.9 18.9 1.0 CB A:PHE268 3.9 17.5 1.0 C02 A:T1Z503 4.0 22.4 1.0 C06 A:T1Z503 4.0 23.5 1.0 CD1 A:PHE268 4.2 20.2 1.0 CD2 A:PHE268 4.2 18.9 1.0 CG2 A:VAL346 4.4 20.5 1.0 CG1 A:VAL346 4.6 22.5 1.0 C01 A:T1Z503 4.6 25.1 1.0 CE2 A:PHE320 4.7 17.2 1.0 CE1 A:PHE268 4.8 19.5 1.0 CE2 A:PHE268 4.8 18.0 1.0 CA A:PRO287 4.8 26.6 1.0 CB A:VAL346 4.9 23.0 1.0 CZ A:PHE320 4.9 18.0 1.0 O2 A:EDO511 5.0 33.7 1.0

Chlorine binding site 2 out of 2 in the Notum-FRAGMENT077


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Notum-FRAGMENT077 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:29.1 occ:1.00 CL2 A:T1Z503 0.0 29.1 1.0 C03 A:T1Z503 1.8 24.3 1.0 C02 A:T1Z503 2.8 22.4 1.0 C04 A:T1Z503 2.8 28.7 1.0 CL1 A:T1Z503 3.2 25.8 1.0 CZ A:PHE320 3.8 18.0 1.0 CE2 A:PHE320 3.9 17.2 1.0 O A:PHE319 3.9 11.5 1.0 C01 A:T1Z503 4.0 25.1 1.0 C05 A:T1Z503 4.0 24.0 1.0 CD1 A:PHE268 4.1 20.2 1.0 CE1 A:PHE320 4.2 17.6 1.0 CB A:PHE268 4.3 17.5 1.0 CD2 A:PHE320 4.3 16.2 1.0 CG1 A:ILE291 4.4 21.7 1.0 CB A:PHE319 4.4 14.6 1.0 CG A:PHE268 4.5 18.9 1.0 C06 A:T1Z503 4.6 23.5 1.0 CD1 A:ILE291 4.6 22.2 1.0 CD1 A:PHE320 4.6 16.0 1.0 C A:PHE319 4.6 15.3 1.0 CG A:PHE320 4.7 15.8 1.0 CB A:PRO287 4.8 27.5 1.0 O A:HOH617 4.9 13.9 1.0

Y.Zhao, W.Mahy, N.J.Willis, H.L.Woodward, D.Steadman, E.D.Bayle, B.N.Atkinson, J.Sipthorp, L.Vecchia, R.R.Ruza, K.Harlos, F.Jeganathan, S.Constantinou, A.Costa, S.Kjaer, M.Bictash, P.C.Salinas, P.Whiting, J.P.Vincent, P.V.Fish, E.Y.Jones. Structural Analysis and Development of Notum Fragment Screening Hits. Acs Chem Neurosci V. 13 2060 2022.
ISSN: ESSN 1948-7193
PubMed: 35731924
DOI: 10.1021/ACSCHEMNEURO.2C00325