Chlorine in PDB 5wgw: Crystal Structure of Wild-Type Mala', Malbrancheamide B Complex

The structure of Crystal Structure of Wild-Type Mala', Malbrancheamide B Complex, PDB code: 5wgw 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)	46.29 / 2.09
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	79.387, 120.880, 170.919, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 20.4

The structure of Crystal Structure of Wild-Type Mala', 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 Wild-Type Mala', Malbrancheamide B Complex (pdb code 5wgw). 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 Wild-Type Mala', Malbrancheamide B Complex, PDB code: 5wgw:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Wild-Type Mala', 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 Wild-Type Mala', Malbrancheamide B Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl713 b:41.1 occ:1.00 NZ A:LYS108 2.9 30.4 1.0 O A:HOH1080 3.0 28.3 1.0 OG A:SER409 3.3 28.1 1.0 CD2 A:LEU111 3.6 42.3 1.0 CD2 A:LEU84 3.8 27.3 1.0 CB A:SER409 3.9 26.9 1.0 C A:TYR408 3.9 29.9 1.0 OG A:SER82 4.0 35.4 1.0 CG A:LEU111 4.0 42.7 1.0 CA A:TYR408 4.0 32.2 1.0 CE A:LYS108 4.1 31.1 1.0 N A:SER409 4.2 27.2 1.0 O A:TYR408 4.2 27.0 1.0 CG2 A:THR254 4.3 30.5 1.0 CB A:SER82 4.3 26.5 1.0 CB A:THR254 4.4 33.2 1.0 OG1 A:THR254 4.5 32.0 1.0 CD1 A:LEU111 4.5 50.0 1.0 CG A:LEU84 4.5 29.7 1.0 O A:HOH1045 4.6 48.1 1.0 N A:TYR408 4.6 26.7 1.0 NE2 A:HIS256 4.6 29.5 1.0 CD1 A:LEU84 4.6 21.4 1.0 CA A:SER409 4.7 26.1 1.0 CE1 A:HIS256 5.0 30.8 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Wild-Type Mala', 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 Wild-Type Mala', Malbrancheamide B Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl714 b:83.5 occ:1.00 CL A:MB5714 0.0 83.5 1.0 C10 A:MB5714 1.7 77.1 1.0 C11 A:MB5714 2.7 65.7 1.0 C9 A:MB5714 2.7 68.7 1.0 CD2 A:PHE489 3.2 58.2 1.0 CE2 A:PHE489 3.3 54.5 1.0 CH2 A:TRP514 3.3 22.3 1.0 CG A:PHE489 3.6 51.7 1.0 CZ A:PHE489 3.6 45.4 1.0 CZ3 A:TRP514 3.7 27.3 1.0 O A:HOH1262 3.9 61.9 1.0 CD1 A:PHE489 3.9 54.1 1.0 CE1 A:PHE489 3.9 47.2 1.0 C12 A:MB5714 4.0 57.4 1.0 C8 A:MB5714 4.0 58.8 1.0 CA A:PHE489 4.4 34.0 1.0 CB A:PHE489 4.4 38.8 1.0 CZ2 A:TRP514 4.5 28.9 1.0 C7 A:MB5714 4.5 57.5 1.0 CD1 A:LEU111 4.6 50.0 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Wild-Type Mala', 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 Wild-Type Mala', 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 0.1 1.0 C11 A:MB5715 2.7 0.4 1.0 C9 A:MB5715 2.7 0.2 1.0 CE2 A:TRP421 3.2 28.8 1.0 NE1 A:TRP421 3.3 26.4 1.0 CD1 A:ILE510 3.3 58.0 1.0 CZ2 A:TRP421 3.4 30.0 1.0 CD2 A:TRP421 3.7 24.4 1.0 CG1 A:ILE510 3.8 44.5 1.0 CD1 A:TRP421 3.8 25.8 1.0 CA A:HIS507 4.0 28.2 1.0 C12 A:MB5715 4.0 0.9 1.0 C8 A:MB5715 4.0 0.1 1.0 CH2 A:TRP421 4.1 31.4 1.0 CG A:TRP421 4.1 28.2 1.0 CE3 A:TRP421 4.3 28.2 1.0 ND1 A:HIS507 4.4 44.8 1.0 N A:HIS507 4.4 27.8 1.0 CB A:HIS507 4.4 25.0 1.0 CZ3 A:TRP421 4.5 26.9 1.0 C7 A:MB5715 4.5 0.5 1.0 O A:ALA506 4.5 26.1 1.0 CG2 A:ILE510 4.6 30.6 1.0 CG A:HIS507 4.6 36.8 1.0 C A:ALA506 4.7 27.0 1.0 CB A:ILE510 4.8 30.9 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