Cadmium in PDB 5wgy: Crystal Structure of Mala' C112S/C128S, Malbrancheamide B Complex

The structure of Crystal Structure of Mala' C112S/C128S, Malbrancheamide B Complex, PDB code: 5wgy was solved by A.E.Fraley, J.L.Smith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.26 / 2.00
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	79.313, 120.846, 170.341, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 20.6

The structure of Crystal Structure of Mala' C112S/C128S, Malbrancheamide B Complex also contains other interesting chemical elements:

Zinc	(Zn)	1 atom
Chlorine	(Cl)	3 atoms

The binding sites of Cadmium atom in the Crystal Structure of Mala' C112S/C128S, Malbrancheamide B Complex (pdb code 5wgy). This binding sites where shown within 5.0 Angstroms radius around Cadmium atom.
In total 3 binding sites of Cadmium where determined in the Crystal Structure of Mala' C112S/C128S, Malbrancheamide B Complex, PDB code: 5wgy:
Jump to Cadmium binding site number: 1; 2; 3;

Cadmium binding site 1 out of 3 in the Crystal Structure of Mala' C112S/C128S, Malbrancheamide B Complex


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 1 of Crystal Structure of Mala' C112S/C128S, Malbrancheamide B Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd702 b:44.9 occ:0.50 OE1 A:GLU11 2.6 46.8 1.0 O A:HOH1181 2.6 23.1 1.0 OE2 A:GLU11 2.6 50.8 1.0 CD A:GLU11 2.9 51.1 1.0 CG A:GLU11 4.4 52.5 1.0 O A:HOH838 4.6 40.1 1.0 O A:HOH1026 4.7 48.6 1.0

Cadmium binding site 2 out of 3 in the Crystal Structure of Mala' C112S/C128S, Malbrancheamide B Complex


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 2 of Crystal Structure of Mala' C112S/C128S, Malbrancheamide B Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd703 b:39.6 occ:0.50 NE2 A:HIS531 2.6 34.9 1.0 OE1 A:GLU548 2.7 45.5 1.0 O A:HOH1213 2.7 38.1 0.5 OE2 A:GLU548 2.8 47.7 1.0 CD A:GLU548 3.1 48.9 1.0 CD2 A:HIS531 3.3 40.1 1.0 CE1 A:HIS531 3.7 37.4 1.0 O A:HOH900 4.2 50.3 1.0 CG A:HIS531 4.5 39.4 1.0 CG A:GLU548 4.6 50.9 1.0 ND1 A:HIS531 4.7 40.2 1.0 O A:HOH974 4.9 53.2 1.0

Cadmium binding site 3 out of 3 in the Crystal Structure of Mala' C112S/C128S, Malbrancheamide B Complex


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 3 of Crystal Structure of Mala' C112S/C128S, Malbrancheamide B Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd704 b:57.6 occ:0.80 OD2 A:ASP547 2.5 47.8 1.0 OD2 A:ASP543 2.6 60.9 1.0 OD1 A:ASP547 2.8 43.5 1.0 OD1 A:ASP543 2.8 54.7 1.0 CG A:ASP547 2.9 44.1 1.0 CG A:ASP543 3.1 55.8 1.0 NH2 A:ARG478 4.0 52.1 1.0 CB A:ASP547 4.4 43.5 1.0 O A:ASP543 4.4 43.9 1.0 NH1 A:ARG478 4.6 45.7 1.0 CB A:ASP543 4.6 48.6 1.0 CZ A:ARG478 4.7 46.1 1.0 O A:HOH1184 4.7 49.0 1.0 O A:HOH920 4.8 68.5 1.0 C A:ASP543 4.9 45.2 1.0

A.E.Fraley, M.Garcia-Borras, A.Tripathi, D.Khare, E.V.Mercado-Marin, H.Tran, Q.Dan, G.P.Webb, K.R.Watts, P.Crews, R.Sarpong, R.M.Williams, J.L.Smith, K.N.Houk, D.H.Sherman. Function and Structure of Mala/Mala', Iterative Halogenases For Late-Stage C-H Functionalization of Indole Alkaloids. J. Am. Chem. Soc. V. 139 12060 2017.
ISSN: ESSN 1520-5126
PubMed: 28777910
DOI: 10.1021/JACS.7B06773