Chlorine 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
Cadmium	(Cd)	3 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Mala' C112S/C128S, Malbrancheamide B Complex, PDB code: 5wgy:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl713 b:37.2 occ:1.00 NZ A:LYS108 3.0 31.1 1.0 O A:HOH1006 3.1 29.8 1.0 OG A:SER409 3.2 32.4 1.0 CD2 A:LEU111 3.5 44.6 1.0 CB A:SER409 3.8 27.8 1.0 CD2 A:LEU84 3.8 27.0 1.0 C A:TYR408 3.9 32.9 1.0 OG A:SER82 4.0 36.9 1.0 CA A:TYR408 4.0 34.4 1.0 CE A:LYS108 4.1 32.5 1.0 O A:TYR408 4.2 31.7 1.0 N A:SER409 4.2 31.2 1.0 CD1 A:LEU111 4.2 47.3 1.0 CB A:SER82 4.4 30.4 1.0 CG2 A:THR254 4.4 33.0 1.0 CB A:THR254 4.4 30.5 1.0 CG A:LEU84 4.5 29.1 1.0 OG1 A:THR254 4.5 29.6 1.0 CG A:LEU111 4.5 43.9 1.0 N A:TYR408 4.6 28.3 1.0 CD1 A:LEU84 4.6 29.3 1.0 NE2 A:HIS256 4.6 32.3 1.0 O A:HOH1102 4.6 40.7 1.0 CA A:SER409 4.7 29.9 1.0 CE1 A:HIS256 4.9 35.8 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl714 b:58.4 occ:1.00 CL A:MB5714 0.0 58.4 1.0 C10 A:MB5714 1.8 58.6 1.0 C9 A:MB5714 2.7 50.3 1.0 C11 A:MB5714 2.7 51.9 1.0 CD1 A:PHE489 3.4 66.3 1.0 CH2 A:TRP514 3.6 29.4 1.0 CZ3 A:TRP514 3.9 27.5 1.0 C8 A:MB5714 4.0 46.6 1.0 C12 A:MB5714 4.0 49.6 1.0 CA A:PHE489 4.0 34.9 1.0 CB A:PHE489 4.1 41.8 1.0 CG A:PHE489 4.2 60.6 1.0 O A:HOH933 4.2 54.1 1.0 CE1 A:PHE489 4.3 73.4 1.0 CD1 A:LEU111 4.3 47.3 1.0 O A:HOH1252 4.3 47.2 1.0 C7 A:MB5714 4.5 47.5 1.0 N A:PHE489 4.8 33.8 1.0 CZ2 A:TRP514 4.8 33.0 1.0 OG A:SER129 4.9 48.6 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl715 b:0.9 occ:1.00 CL A:MB5715 0.0 0.9 1.0 C10 A:MB5715 1.7 88.4 1.0 C11 A:MB5715 2.7 80.9 1.0 C9 A:MB5715 2.7 72.7 1.0 CG1 A:ILE510 3.2 53.0 1.0 CD1 A:ILE510 3.2 70.3 1.0 CZ2 A:TRP421 3.2 34.1 1.0 CH2 A:TRP421 3.4 32.6 1.0 CE2 A:TRP421 3.5 33.1 1.0 O A:HOH1268 3.8 57.1 1.0 CZ3 A:TRP421 3.9 32.7 1.0 C12 A:MB5715 4.0 73.6 1.0 C8 A:MB5715 4.0 69.6 1.0 CD2 A:TRP421 4.0 28.1 1.0 NE1 A:TRP421 4.2 28.7 1.0 CE3 A:TRP421 4.2 30.6 1.0 CB A:ILE510 4.3 40.0 1.0 ND1 A:HIS507 4.4 46.9 1.0 CG2 A:ILE510 4.5 33.8 1.0 C7 A:MB5715 4.5 71.7 1.0 CA A:HIS507 4.6 39.0 1.0 CG A:TRP421 4.8 30.0 1.0 CD1 A:TRP421 4.9 33.1 1.0 CG A:HIS507 5.0 43.4 1.0 O A:HIS507 5.0 36.0 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