Chlorine in PDB 7blu: NOTUM_MAYBRIDGE_56

All present enzymatic activity of NOTUM_MAYBRIDGE_56:
3.1.1.98;

The structure of NOTUM_MAYBRIDGE_56, PDB code: 7blu was solved by Y.Zhao, E.Y.Jones, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.16 / 1.21
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.9, 72.33, 78.28, 90, 90, 90
R / Rfree (%)	19.3 / 18.9

The binding sites of Chlorine atom in the NOTUM_MAYBRIDGE_56 (pdb code 7blu). 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_MAYBRIDGE_56, PDB code: 7blu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the NOTUM_MAYBRIDGE_56


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of NOTUM_MAYBRIDGE_56 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl506 b:20.0 occ:1.00 CL2 A:U2W506 0.0 20.0 1.0 C09 A:U2W506 1.8 20.0 1.0 C07 A:U2W506 2.7 20.0 1.0 C11 A:U2W506 2.8 20.0 1.0 O08 A:U2W506 2.9 20.0 1.0 CL1 A:U2W506 3.2 20.0 1.0 CE2 A:TYR129 3.7 18.1 1.0 CD2 A:TYR129 3.7 16.5 1.0 CG2 A:VAL187 3.9 11.2 1.0 CG1 A:VAL187 3.9 11.0 1.0 N06 A:U2W506 4.0 20.0 1.0 C04 A:U2W506 4.0 20.0 1.0 CB A:ALA233 4.1 10.2 1.0 CA A:ALA233 4.3 9.2 1.0 CE1 A:PHE268 4.3 11.8 1.0 N05 A:U2W506 4.5 20.0 1.0 OG1 A:THR236 4.5 10.7 1.0 CB A:VAL187 4.6 10.1 1.0 CD1 A:PHE268 4.9 11.2 1.0 N A:ALA233 4.9 9.0 1.0 CB A:THR236 4.9 9.4 1.0 CZ A:TYR129 5.0 20.9 1.0

Chlorine binding site 2 out of 2 in the NOTUM_MAYBRIDGE_56


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of NOTUM_MAYBRIDGE_56 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl506 b:20.0 occ:1.00 CL1 A:U2W506 0.0 20.0 1.0 C11 A:U2W506 1.8 20.0 1.0 C09 A:U2W506 2.8 20.0 1.0 C04 A:U2W506 2.8 20.0 1.0 O03 A:U2W506 2.8 20.0 1.0 N02 A:U2W506 3.2 20.0 1.0 CL2 A:U2W506 3.2 20.0 1.0 CD1 A:PHE268 3.7 11.2 1.0 CD1 A:ILE291 3.9 18.9 1.0 N05 A:U2W506 4.0 20.0 1.0 CB A:PRO287 4.0 23.9 1.0 CE1 A:PHE268 4.0 11.8 1.0 C07 A:U2W506 4.1 20.0 1.0 CG A:PHE268 4.2 11.3 1.0 CE2 A:TYR129 4.5 18.1 1.0 O01 A:U2W506 4.5 20.0 1.0 N06 A:U2W506 4.5 20.0 1.0 CB A:PHE268 4.6 11.3 1.0 CG A:PRO287 4.7 24.7 1.0 OH A:TYR129 4.8 25.0 1.0 CZ A:PHE268 4.9 12.8 1.0 CG1 A:ILE291 5.0 18.1 1.0 CD2 A:PHE268 5.0 13.0 1.0

Y.Zhao, E.Y.Jones. Notum Inhibitor To Be Published.