Chlorine in PDB 6f8b: Lasb Bound to Thiol Based Inhibitor

All present enzymatic activity of Lasb Bound to Thiol Based Inhibitor:
3.4.24.26;

The structure of Lasb Bound to Thiol Based Inhibitor, PDB code: 6f8b was solved by J.Koehnke, A.Sikandar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.00 / 1.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	40.293, 89.998, 41.857, 90.00, 114.08, 90.00
R / Rfree (%)	14.3 / 15.9

The structure of Lasb Bound to Thiol Based Inhibitor also contains other interesting chemical elements:

Calcium	(Ca)	1 atom
Zinc	(Zn)	1 atom

The binding sites of Chlorine atom in the Lasb Bound to Thiol Based Inhibitor (pdb code 6f8b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Lasb Bound to Thiol Based Inhibitor, PDB code: 6f8b:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Lasb Bound to Thiol Based Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Lasb Bound to Thiol Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:16.4 occ:1.00 CL1 A:CXH403 0.0 16.4 1.0 C02 A:CXH403 1.7 13.9 1.0 C03 A:CXH403 2.7 10.8 1.0 C12 A:CXH403 2.7 12.1 1.0 CL2 A:CXH403 3.2 18.9 1.0 O A:HOH676 3.3 9.7 1.0 O A:HOH626 3.5 11.0 1.0 O A:HOH547 3.6 31.7 1.0 NH1 A:ARG198 3.7 6.3 1.0 O09 A:CXH404 3.9 21.3 1.0 C04 A:CXH403 4.0 12.4 1.0 CB A:LEU197 4.0 9.3 1.0 C11 A:CXH403 4.0 15.3 1.0 O A:LEU197 4.4 9.5 1.0 C10 A:CXH403 4.5 14.7 1.0 CD2 A:LEU197 4.5 20.1 1.0 CG A:LEU197 4.6 16.1 1.0 CD1 A:LEU197 4.6 17.9 1.0 C A:LEU197 4.7 8.6 1.0 CA A:LEU197 4.7 9.4 1.0 CZ A:ARG198 4.8 6.5 1.0 CG A:ARG198 4.9 6.1 1.0 C03 A:CXH404 4.9 18.9 1.0

Chlorine binding site 2 out of 4 in the Lasb Bound to Thiol Based Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Lasb Bound to Thiol Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:18.9 occ:1.00 CL2 A:CXH403 0.0 18.9 1.0 C12 A:CXH403 1.7 12.1 1.0 C11 A:CXH403 2.7 15.3 1.0 C02 A:CXH403 2.7 13.9 1.0 CL1 A:CXH403 3.2 16.4 1.0 O A:HOH676 3.7 9.7 1.0 C10 A:CXH403 4.0 14.7 1.0 NE2 A:HIS224 4.0 11.2 1.0 C03 A:CXH403 4.0 10.8 1.0 CE1 A:HIS224 4.3 8.7 1.0 O A:HOH626 4.3 11.0 1.0 C04 A:CXH403 4.5 12.4 1.0 CB A:HIS223 4.6 7.9 1.0 O A:HOH547 4.8 31.7 1.0 CD2 A:HIS224 5.0 9.8 1.0

Chlorine binding site 3 out of 4 in the Lasb Bound to Thiol Based Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Lasb Bound to Thiol Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:17.2 occ:1.00 CL1 A:CXH404 0.0 17.2 1.0 C02 A:CXH404 1.8 13.9 1.0 C12 A:CXH404 2.7 14.5 1.0 C03 A:CXH404 2.7 18.9 1.0 CL2 A:CXH404 3.1 17.4 1.0 O09 A:CXH403 3.5 11.2 1.0 CD1 A:LEU197 3.5 17.9 1.0 NH2 A:ARG198 3.6 7.2 1.0 CG2 A:ILE186 3.6 7.9 1.0 C11 A:CXH404 4.0 16.3 1.0 C04 A:CXH404 4.0 17.0 1.0 CG2 A:VAL137 4.1 14.1 1.0 C06 A:CXH403 4.1 11.6 1.0 CZ A:ARG198 4.1 6.5 1.0 NH1 A:ARG198 4.1 6.3 1.0 C03 A:CXH403 4.3 10.8 1.0 CB A:LEU197 4.5 9.3 1.0 C10 A:CXH404 4.5 13.6 1.0 CG A:LEU197 4.6 16.1 1.0 C07 A:CXH403 4.7 12.4 1.0 N05 A:CXH403 4.8 11.3 1.0 CB A:ILE186 5.0 7.7 1.0 O09 A:CXH404 5.0 21.3 1.0

Chlorine binding site 4 out of 4 in the Lasb Bound to Thiol Based Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Lasb Bound to Thiol Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:17.4 occ:1.00 CL2 A:CXH404 0.0 17.4 1.0 C12 A:CXH404 1.7 14.5 1.0 C02 A:CXH404 2.7 13.9 1.0 C11 A:CXH404 2.7 16.3 1.0 CL1 A:CXH404 3.1 17.2 1.0 CG1 A:VAL137 3.4 15.2 1.0 C07 A:CXH403 3.4 12.4 1.0 O A:VAL137 3.7 8.6 1.0 CD2 A:HIS140 3.7 5.7 1.0 CA A:VAL137 3.8 8.6 1.0 CG A:HIS140 3.8 5.5 1.0 CB A:VAL137 3.9 11.5 1.0 CG2 A:VAL137 3.9 14.1 1.0 CG A:GLU141 3.9 9.5 1.0 O09 A:CXH403 4.0 11.2 1.0 C06 A:CXH403 4.0 11.6 1.0 C03 A:CXH404 4.0 18.9 1.0 C10 A:CXH404 4.0 13.6 1.0 CD A:GLU141 4.1 10.3 1.0 CB A:HIS140 4.1 6.0 1.0 OE2 A:GLU141 4.1 13.8 1.0 C A:VAL137 4.2 8.3 1.0 NE2 A:HIS140 4.3 6.1 1.0 ND1 A:HIS140 4.4 5.8 1.0 C04 A:CXH404 4.6 17.0 1.0 CE1 A:HIS140 4.6 6.7 1.0 NH2 A:ARG198 4.8 7.2 1.0 OE1 A:GLU141 4.8 8.9 1.0 N A:GLU141 5.0 6.0 1.0

A.M.Kany, A.Sikandar, J.Haupenthal, S.Yahiaoui, C.K.Maurer, E.Proschak, J.Kohnke, R.W.Hartmann. Binding Mode Characterization and Early in Vivo Evaluation of Fragment-Like Thiols As Inhibitors of the Virulence Factor Lasb From Pseudomonas Aeruginosa. Acs Infect Dis V. 4 988 2018.
ISSN: ESSN 2373-8227
PubMed: 29485268
DOI: 10.1021/ACSINFECDIS.8B00010