Chlorine 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:

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

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Mala' H253A, Malbrancheamide B Complex, PDB code: 5wgx:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Mala' H253A, Malbrancheamide B 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, Malbrancheamide B Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl717 b:32.4 occ:1.00 O A:HOH1085 3.0 26.2 1.0 NZ A:LYS108 3.1 25.6 1.0 OG A:SER409 3.1 28.2 1.0 CD2 A:LEU111 3.4 44.0 1.0 CB A:SER409 3.8 23.6 1.0 CG A:LEU111 3.9 36.1 1.0 C A:TYR408 3.9 33.0 1.0 CD2 A:LEU84 4.0 22.3 1.0 OG A:SER82 4.0 35.0 1.0 CA A:TYR408 4.0 31.6 1.0 N A:SER409 4.2 28.1 1.0 O A:TYR408 4.2 29.1 1.0 CE A:LYS108 4.2 29.7 1.0 CG2 A:THR254 4.3 28.6 1.0 CB A:SER82 4.3 22.2 1.0 CB A:THR254 4.4 28.0 1.0 OG1 A:THR254 4.5 26.6 1.0 O A:HOH1054 4.5 32.8 1.0 CD1 A:LEU111 4.5 37.0 1.0 NE2 A:HIS256 4.6 28.9 1.0 CG A:LEU84 4.6 28.0 1.0 N A:TYR408 4.6 30.3 1.0 CA A:SER409 4.7 26.4 1.0 CD1 A:LEU84 4.8 22.0 1.0 CE1 A:HIS256 4.9 33.2 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Mala' H253A, Malbrancheamide B Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Mala' H253A, Malbrancheamide B Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl718 b:50.1 occ:1.00 CL A:MB5718 0.0 50.1 1.0 C10 A:MB5718 1.7 51.4 1.0 C11 A:MB5718 2.7 43.2 1.0 C9 A:MB5718 2.7 40.9 1.0 CD2 A:PHE489 3.2 60.1 1.0 CE2 A:PHE489 3.2 59.0 1.0 CG A:PHE489 3.4 52.6 1.0 CH2 A:TRP514 3.5 22.8 1.0 CZ A:PHE489 3.5 44.0 1.0 CD1 A:PHE489 3.7 57.4 1.0 CE1 A:PHE489 3.8 42.8 1.0 CZ3 A:TRP514 3.8 24.8 1.0 C12 A:MB5718 4.0 44.0 1.0 C8 A:MB5718 4.0 38.1 1.0 O A:HOH999 4.1 34.8 1.0 CB A:PHE489 4.2 36.1 1.0 CA A:PHE489 4.2 25.8 1.0 O A:HOH1311 4.4 38.4 1.0 C7 A:MB5718 4.5 43.2 1.0 CD1 A:LEU111 4.5 37.0 1.0 CZ2 A:TRP514 4.6 25.1 1.0 CD2 A:LEU111 4.8 44.0 1.0 N A:PHE489 5.0 28.3 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Mala' H253A, Malbrancheamide B Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Mala' H253A, Malbrancheamide B Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl719 b:0.1 occ:1.00 CL A:MB5719 0.0 0.1 1.0 C10 A:MB5719 1.7 83.2 1.0 C11 A:MB5719 2.7 81.8 1.0 C9 A:MB5719 2.7 57.8 1.0 CZ2 A:TRP421 3.2 25.2 1.0 CD1 A:ILE510 3.2 69.3 1.0 CH2 A:TRP421 3.3 28.9 1.0 CG1 A:ILE510 3.3 52.1 1.0 CE2 A:TRP421 3.5 28.7 1.0 O A:HOH1282 3.7 58.1 1.0 CZ3 A:TRP421 3.9 30.3 1.0 C12 A:MB5719 4.0 85.5 1.0 C8 A:MB5719 4.0 55.0 1.0 CD2 A:TRP421 4.1 21.5 1.0 NE1 A:TRP421 4.2 24.0 1.0 CE3 A:TRP421 4.2 27.1 1.0 CB A:ILE510 4.4 37.5 1.0 CD2 A:HIS507 4.4 37.2 1.0 C7 A:MB5719 4.5 68.4 1.0 CG2 A:ILE510 4.6 32.6 1.0 CA A:HIS507 4.8 28.8 1.0 CG A:TRP421 4.9 21.7 1.0 O2 A:SO4714 5.0 0.5 1.0 CD1 A:TRP421 5.0 25.3 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