Chlorine in PDB 5wgt: Crystal Structure of Mala' H253A, Premalbrancheamide Complex

The structure of Crystal Structure of Mala' H253A, Premalbrancheamide Complex, PDB code: 5wgt 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 / 2.09
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	79.176, 120.451, 170.271, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 20.8

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

Zinc	(Zn)	1 atom
Cadmium	(Cd)	4 atoms

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

Chlorine binding site 1 out of 1 in the Crystal Structure of Mala' H253A, Premalbrancheamide Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Mala' H253A, Premalbrancheamide Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl712 b:42.1 occ:1.00 O A:HOH1050 2.9 35.8 1.0 NZ A:LYS108 3.0 33.9 1.0 OG A:SER409 3.2 43.1 1.0 CD2 A:LEU111 3.3 49.4 1.0 CG A:LEU111 3.7 45.5 1.0 CB A:SER409 3.9 36.4 1.0 OG A:SER82 3.9 42.1 1.0 C A:TYR408 4.0 39.3 1.0 CD2 A:LEU84 4.0 32.8 1.0 CA A:TYR408 4.1 42.0 1.0 CG2 A:THR254 4.1 44.7 1.0 CE A:LYS108 4.1 34.1 1.0 N A:SER409 4.2 33.4 1.0 O A:TYR408 4.2 36.9 1.0 CB A:SER82 4.3 38.2 1.0 CB A:THR254 4.3 42.0 1.0 CD1 A:LEU111 4.4 43.4 1.0 OG1 A:THR254 4.5 41.1 1.0 O A:HOH985 4.5 41.9 1.0 NE2 A:HIS256 4.6 38.4 1.0 CG A:LEU84 4.6 33.6 1.0 N A:TYR408 4.6 32.2 1.0 CA A:SER409 4.7 38.1 1.0 CD1 A:LEU84 4.8 34.7 1.0 CE1 A:HIS256 4.8 36.2 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