Chlorine in PDB 5exk: Crystal Structure of M. Tuberculosis Lipoyl Synthase with 6- Thiooctanoyl Peptide Intermediate

All present enzymatic activity of Crystal Structure of M. Tuberculosis Lipoyl Synthase with 6- Thiooctanoyl Peptide Intermediate:
2.8.1.8;

The structure of Crystal Structure of M. Tuberculosis Lipoyl Synthase with 6- Thiooctanoyl Peptide Intermediate, PDB code: 5exk was solved by M.I.Mclaughlin, N.D.Lanz, P.J.Goldman, K.-H.Lee, S.J.Booker, C.L.Drennan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.03 / 1.86
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	81.773, 95.971, 114.328, 90.00, 90.46, 90.00
R / Rfree (%)	16 / 20.1

The structure of Crystal Structure of M. Tuberculosis Lipoyl Synthase with 6- Thiooctanoyl Peptide Intermediate also contains other interesting chemical elements:

Iron

(Fe)

42 atoms

The binding sites of Chlorine atom in the Crystal Structure of M. Tuberculosis Lipoyl Synthase with 6- Thiooctanoyl Peptide Intermediate (pdb code 5exk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of M. Tuberculosis Lipoyl Synthase with 6- Thiooctanoyl Peptide Intermediate, PDB code: 5exk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of M. Tuberculosis Lipoyl Synthase with 6- Thiooctanoyl Peptide Intermediate


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 M. Tuberculosis Lipoyl Synthase with 6- Thiooctanoyl Peptide Intermediate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:27.1 occ:1.00 O A:HOH632 2.9 36.9 1.0 O A:HOH664 3.0 24.7 1.0 NH2 A:ARG165 3.1 20.8 1.0 NH2 K:ARG294 3.3 20.7 1.0 CD A:ARG165 3.5 20.9 1.0 NH1 K:ARG294 3.5 27.6 1.0 C A:PHE159 3.5 12.9 1.0 O A:PHE159 3.6 12.4 1.0 CZ A:ARG165 3.6 24.6 1.0 CA A:PHE159 3.7 10.4 1.0 NE A:ARG165 3.7 17.5 1.0 CA A:GLY131 3.8 15.9 1.0 CZ K:ARG294 3.9 28.9 1.0 ND2 A:ASN160 4.1 25.0 1.0 N A:ASN160 4.1 10.5 1.0 CG A:ASN160 4.2 22.6 1.0 CB A:PHE159 4.2 10.2 1.0 N A:GLY131 4.2 16.1 1.0 CB A:ASN160 4.3 12.8 1.0 O A:ASP130 4.4 16.3 1.0 C A:ASP130 4.5 20.0 1.0 O K:HOH681 4.5 26.2 1.0 NH1 A:ARG165 4.6 23.2 1.0 OD1 A:ASN160 4.7 20.3 1.0 O A:HOH610 4.7 17.2 1.0 O A:HOH735 4.8 7.4 1.0 CD1 A:PHE159 4.8 11.5 1.0 C A:GLY131 4.8 13.5 1.0 CA A:ASN160 4.9 10.4 1.0 N A:PHE159 4.9 9.4 1.0 OD1 A:ASP126 4.9 18.5 1.0 CG A:ARG165 4.9 17.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of M. Tuberculosis Lipoyl Synthase with 6- Thiooctanoyl Peptide Intermediate


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 M. Tuberculosis Lipoyl Synthase with 6- Thiooctanoyl Peptide Intermediate within 5.0Å range: probe atom residue distance (Å) B Occ K:Cl405 b:22.3 occ:1.00 O K:HOH550 2.6 27.1 1.0 NH2 K:ARG165 3.1 14.0 0.7 C K:PHE159 3.5 16.3 1.0 O K:PHE159 3.5 15.3 1.0 CA K:PHE159 3.6 12.1 1.0 CD K:ARG165 3.7 16.8 0.7 CA K:GLY131 3.7 15.6 1.0 CZ K:ARG165 3.8 18.9 0.7 ND2 K:ASN160 3.8 21.8 1.0 NE K:ARG165 4.0 20.8 0.7 CG K:ASN160 4.0 18.1 1.0 N K:ASN160 4.1 12.7 1.0 N K:GLY131 4.2 18.2 1.0 CB K:PHE159 4.2 18.4 1.0 CB K:ASN160 4.3 13.0 1.0 O K:ASP130 4.4 18.7 1.0 C K:ASP130 4.4 21.2 1.0 OD1 K:ASN160 4.5 21.5 1.0 O K:HOH655 4.7 12.7 1.0 NH1 K:ARG165 4.7 17.7 0.7 OD1 K:ASP126 4.8 20.1 1.0 O K:HOH524 4.8 19.3 1.0 CD1 K:PHE159 4.8 16.8 1.0 C K:GLY131 4.8 18.8 1.0 CA K:ASN160 4.8 11.5 1.0 N K:PHE159 4.9 14.0 1.0

M.I.Mclaughlin, N.D.Lanz, P.J.Goldman, K.H.Lee, S.J.Booker, C.L.Drennan. Crystallographic Snapshots of Sulfur Insertion By Lipoyl Synthase. Proc.Natl.Acad.Sci.Usa V. 113 9446 2016.
ISSN: ESSN 1091-6490
PubMed: 27506792
DOI: 10.1073/PNAS.1602486113