Cadmium in PDB 5wgv: Crystal Structure of Mala' C112S/C128S, Premalbrancheamide Complex

The structure of Crystal Structure of Mala' C112S/C128S, Premalbrancheamide Complex, PDB code: 5wgv 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)	49.21 / 2.30
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	79.376, 120.711, 170.003, 90.00, 90.00, 90.00
R / Rfree (%)	16.3 / 21.5

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

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

The binding sites of Cadmium atom in the Crystal Structure of Mala' C112S/C128S, Premalbrancheamide Complex (pdb code 5wgv). 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, Premalbrancheamide Complex, PDB code: 5wgv:
Jump to Cadmium binding site number: 1; 2; 3;

Cadmium binding site 1 out of 3 in the Crystal Structure of Mala' C112S/C128S, Premalbrancheamide 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, Premalbrancheamide Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd702 b:54.3 occ:0.50 OE1 A:GLU11 2.7 53.5 1.0 O A:HOH1093 2.7 22.9 1.0 OE2 A:GLU11 2.7 68.1 1.0 CD A:GLU11 3.0 65.1 1.0 CG A:GLU11 4.5 61.1 1.0 O A:HOH864 4.7 45.8 1.0

Cadmium binding site 2 out of 3 in the Crystal Structure of Mala' C112S/C128S, Premalbrancheamide 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, Premalbrancheamide Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd703 b:54.0 occ:0.50 OE1 A:GLU548 2.6 43.4 1.0 OE2 A:GLU548 2.6 48.7 1.0 NE2 A:HIS531 2.7 57.4 1.0 O A:HOH1082 2.8 28.6 0.5 CD A:GLU548 2.9 48.7 1.0 CD2 A:HIS531 3.2 54.1 1.0 O A:HOH850 3.9 65.6 1.0 CE1 A:HIS531 3.9 58.0 1.0 CG A:GLU548 4.3 50.6 1.0 CG A:HIS531 4.5 57.1 1.0 ND1 A:HIS531 4.8 59.4 1.0

Cadmium binding site 3 out of 3 in the Crystal Structure of Mala' C112S/C128S, Premalbrancheamide 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, Premalbrancheamide Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd704 b:78.2 occ:1.00 OD2 A:ASP547 2.7 60.6 1.0 OD2 A:ASP543 2.7 71.5 1.0 OD1 A:ASP543 2.8 65.4 1.0 OD1 A:ASP547 2.8 48.2 1.0 CG A:ASP547 3.1 58.6 1.0 CG A:ASP543 3.1 66.0 1.0 NH2 A:ARG478 4.0 54.2 1.0 O A:ASP543 4.5 45.5 1.0 CB A:ASP547 4.5 50.4 1.0 NH1 A:ARG478 4.6 59.2 1.0 CB A:ASP543 4.6 53.4 1.0 CZ A:ARG478 4.7 55.9 1.0 C A:ASP543 5.0 53.3 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