Chlorine in PDB 7mel: Sco Glgei-V279S in Complex with 4-Alpha-Glucoside of Validamine

All present enzymatic activity of Sco Glgei-V279S in Complex with 4-Alpha-Glucoside of Validamine:
2.4.99.16;

The structure of Sco Glgei-V279S in Complex with 4-Alpha-Glucoside of Validamine, PDB code: 7mel was solved by T.D.Jayasinghe, D.R.Ronning, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.78 / 1.75
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	113.049, 113.049, 311.506, 90, 90, 90
R / Rfree (%)	17.6 / 19.7

The binding sites of Chlorine atom in the Sco Glgei-V279S in Complex with 4-Alpha-Glucoside of Validamine (pdb code 7mel). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Sco Glgei-V279S in Complex with 4-Alpha-Glucoside of Validamine, PDB code: 7mel:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Sco Glgei-V279S in Complex with 4-Alpha-Glucoside of Validamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Sco Glgei-V279S in Complex with 4-Alpha-Glucoside of Validamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl704 b:47.8 occ:1.00 O A:HOH1152 2.8 26.8 1.0 OH A:TYR357 3.1 35.3 1.0 N21 A:Z3D701 3.2 24.3 1.0 O A:HOH1512 4.0 37.6 1.0 C02 A:Z3D701 4.0 20.7 1.0 CZ A:TYR357 4.1 32.1 1.0 C16 A:Z3D701 4.2 19.9 1.0 C20 A:Z3D701 4.3 21.5 0.8 NZ A:LYS355 4.4 38.2 1.0 O A:HOH1196 4.4 38.7 1.0 CE1 A:TYR357 4.5 24.9 1.0 C03 A:Z3D701 4.5 18.0 1.0 ND2 A:ASN395 4.5 34.6 1.0 OD1 A:ASN395 4.5 23.9 0.6 CD A:LYS355 4.5 43.1 1.0 CG A:ASP480 4.5 23.2 1.0 OD1 A:ASP480 4.6 22.9 1.0 O04 A:Z3D701 4.6 17.0 0.8 ND2 A:ASN352 4.6 41.9 1.0 C22 A:Z3D701 4.6 21.8 1.0 C19 A:Z3D701 4.7 20.4 0.9 OE2 A:GLU423 4.7 29.1 1.0 CB A:ASP480 4.8 22.0 1.0 OD2 A:ASP480 4.8 23.9 1.0 O23 A:Z3D701 4.8 23.1 0.8 O01 A:Z3D701 5.0 20.2 0.9 CG A:ASN395 5.0 30.4 1.0

Chlorine binding site 2 out of 2 in the Sco Glgei-V279S in Complex with 4-Alpha-Glucoside of Validamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Sco Glgei-V279S in Complex with 4-Alpha-Glucoside of Validamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl703 b:43.2 occ:1.00 O B:HOH1161 2.8 28.4 1.0 OH B:TYR357 3.0 33.0 1.0 N21 B:Z3D701 3.1 23.4 1.0 C02 B:Z3D701 3.9 19.4 1.0 C16 B:Z3D701 4.0 18.9 1.0 CZ B:TYR357 4.1 30.8 1.0 O B:HOH1553 4.1 34.9 1.0 C20 B:Z3D701 4.2 20.8 1.0 C03 B:Z3D701 4.4 17.8 1.0 CE1 B:TYR357 4.4 24.6 1.0 CG B:ASP480 4.4 18.3 1.0 OD1 B:ASN395 4.5 28.7 1.0 C22 B:Z3D701 4.5 17.7 1.0 O04 B:Z3D701 4.5 17.3 1.0 OD1 B:ASP480 4.5 20.9 1.0 ND2 B:ASN395 4.5 33.8 1.0 ND2 B:ASN352 4.5 45.7 1.0 CG B:LYS355 4.5 37.3 1.0 C19 B:Z3D701 4.6 22.9 1.0 OE2 B:GLU423 4.6 27.3 1.0 NZ B:LYS355 4.6 32.3 1.0 O23 B:Z3D701 4.6 22.1 1.0 OD2 B:ASP480 4.7 22.5 1.0 CB B:ASP480 4.8 19.6 1.0 O01 B:Z3D701 4.8 19.5 1.0 CG B:ASN395 5.0 25.9 0.3

A.Si, T.D.Jayasinghe, R.Thanvi, D.R.Ronning, S.J.Sucheck. Stereoselective Synthesis of A 4-⍺-Glucoside of Valienamine and Its X-Ray Structure in Complex with Streptomyces Coelicolor GLGE1-V279S. Sci Rep V. 11 13413 2021.
ISSN: ESSN 2045-2322
PubMed: 34183716
DOI: 10.1038/S41598-021-92554-9