Zinc in PDB 5wgx: Crystal Structure of Mala' H253A, Malbrancheamide B Complex

The structure of Crystal Structure of Mala' H253A, Malbrancheamide B Complex, PDB code: 5wgx 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)	46.14 / 1.97
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	79.231, 120.435, 170.244, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 19.9

The structure of Crystal Structure of Mala' H253A, Malbrancheamide B Complex also contains other interesting chemical elements:

Cadmium	(Cd)	4 atoms
Chlorine	(Cl)	3 atoms

The binding sites of Zinc atom in the Crystal Structure of Mala' H253A, Malbrancheamide B Complex (pdb code 5wgx). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of Mala' H253A, Malbrancheamide B Complex, PDB code: 5wgx:

Zinc binding site 1 out of 1 in the Crystal Structure of Mala' H253A, Malbrancheamide B Complex


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Mala' H253A, Malbrancheamide B Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn706 b:36.8 occ:1.00 SG A:CYS616 2.3 40.9 1.0 SG A:CYS613 2.3 36.4 1.0 SG A:CYS600 2.4 35.7 1.0 SG A:CYS597 2.4 42.2 1.0 CB A:CYS613 3.2 33.6 1.0 CB A:CYS597 3.2 36.7 1.0 CB A:CYS616 3.3 38.8 1.0 CB A:CYS600 3.4 35.5 1.0 N A:CYS616 3.7 41.6 1.0 N A:CYS600 3.8 34.9 1.0 CA A:CYS616 4.0 41.0 1.0 CA A:CYS600 4.1 40.9 1.0 CB A:LEU618 4.6 39.3 1.0 C A:CYS616 4.6 45.2 1.0 CA A:CYS613 4.6 34.4 1.0 CA A:CYS597 4.7 38.5 1.0 CB A:SER615 4.7 32.9 1.0 C A:SER615 4.7 36.8 1.0 N A:GLY617 4.7 39.0 1.0 O A:HOH1283 4.8 41.8 1.0 C A:GLY599 4.8 40.8 1.0 O A:HOH886 4.8 35.8 1.0 N A:LEU618 4.8 37.6 1.0 C A:CYS600 4.8 36.8 1.0 CB A:ALA602 4.8 33.4 1.0 N A:GLY601 4.9 32.9 1.0 CA A:GLY599 5.0 39.4 1.0 N A:ALA602 5.0 38.4 1.0 O A:HOH1175 5.0 53.5 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