Chlorine in PDB 8szu: Structure of KDAC1-Citarinostat Complex From Acinetobacter Baumannii

The structure of Structure of KDAC1-Citarinostat Complex From Acinetobacter Baumannii, PDB code: 8szu was solved by P.R.Watson, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.73 / 1.75
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	80.594, 80.594, 204.645, 90, 90, 90
R / Rfree (%)	18.3 / 21.1

The structure of Structure of KDAC1-Citarinostat Complex From Acinetobacter Baumannii also contains other interesting chemical elements:

Potassium	(K)	4 atoms
Zinc	(Zn)	2 atoms

The binding sites of Chlorine atom in the Structure of KDAC1-Citarinostat Complex From Acinetobacter Baumannii (pdb code 8szu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of KDAC1-Citarinostat Complex From Acinetobacter Baumannii, PDB code: 8szu:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of KDAC1-Citarinostat Complex From Acinetobacter Baumannii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of KDAC1-Citarinostat Complex From Acinetobacter Baumannii within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:24.8 occ:1.00 CL14 A:X4U401 0.0 24.8 1.0 C13 A:X4U401 1.8 18.0 1.0 C12 A:X4U401 2.7 17.0 1.0 C08 A:X4U401 2.8 20.4 1.0 N07 A:X4U401 3.1 19.6 1.0 C04 A:X4U401 3.5 19.3 1.0 C03 A:X4U401 3.5 20.7 1.0 C15 A:X4U401 3.9 17.7 1.0 C06 B:X4U401 3.9 20.5 1.0 CD2 B:LEU339 3.9 29.0 1.0 C11 A:X4U401 4.0 20.3 1.0 O B:HIS316 4.0 16.3 1.0 C09 A:X4U401 4.0 18.1 1.0 CB B:HIS316 4.1 14.8 1.0 N20 A:X4U401 4.2 19.4 1.0 C01 B:X4U401 4.3 17.4 1.0 CG B:LEU339 4.4 25.0 1.0 C B:HIS316 4.5 16.2 1.0 CD2 B:HIS316 4.5 18.7 1.0 CD1 B:LEU339 4.5 25.0 1.0 C10 A:X4U401 4.5 20.7 1.0 C05 A:X4U401 4.5 22.6 1.0 C02 A:X4U401 4.6 22.2 1.0 CA B:HIS316 4.6 17.4 1.0 CG B:HIS316 4.7 18.3 1.0 N16 A:X4U401 4.7 18.8 1.0 CG B:PRO338 4.7 25.6 1.0 CE2 B:PHE320 4.9 21.8 1.0 CG2 A:ILE31 4.9 20.8 1.0

Chlorine binding site 2 out of 4 in the Structure of KDAC1-Citarinostat Complex From Acinetobacter Baumannii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of KDAC1-Citarinostat Complex From Acinetobacter Baumannii within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:28.1 occ:1.00 CL14 A:X4U402 0.0 28.1 1.0 C13 A:X4U402 1.8 28.2 1.0 C08 A:X4U402 2.7 21.0 1.0 C12 A:X4U402 2.8 24.9 1.0 N07 A:X4U402 2.9 21.4 1.0 C15 A:X4U402 3.3 22.4 1.0 N16 A:X4U402 3.4 21.4 1.0 C26 B:X4U402 3.6 24.8 1.0 C25 B:X4U402 3.8 26.0 1.0 C04 A:X4U402 4.0 21.2 1.0 C09 A:X4U402 4.0 24.4 1.0 C11 A:X4U402 4.0 21.7 1.0 C05 A:X4U402 4.1 19.6 1.0 CD2 B:LEU276 4.2 17.1 1.0 C24 B:X4U402 4.2 23.9 1.0 N20 A:X4U402 4.2 21.7 1.0 CD1 B:LEU276 4.4 17.2 1.0 C17 A:X4U402 4.4 21.2 1.0 CB B:PHE209 4.4 19.4 1.0 CD2 B:PHE209 4.5 21.8 1.0 CB B:LEU276 4.5 12.0 1.0 C10 A:X4U402 4.5 26.3 1.0 NE2 B:HIS183 4.5 15.6 1.0 CG B:LEU276 4.6 15.8 1.0 CG B:PHE209 4.7 16.0 1.0 O B:LEU276 4.7 15.5 1.0 N23 B:X4U402 4.8 19.0 1.0 O B:CYS208 4.9 21.0 1.0 CA B:LEU276 5.0 13.5 1.0

Chlorine binding site 3 out of 4 in the Structure of KDAC1-Citarinostat Complex From Acinetobacter Baumannii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of KDAC1-Citarinostat Complex From Acinetobacter Baumannii within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:25.9 occ:1.00 CL14 B:X4U401 0.0 25.9 1.0 C13 B:X4U401 1.8 25.7 1.0 C08 B:X4U401 2.7 21.2 1.0 C12 B:X4U401 2.7 22.8 1.0 N07 B:X4U401 2.9 19.3 1.0 C15 B:X4U401 3.3 22.2 1.0 N16 B:X4U401 3.3 20.9 1.0 C26 A:X4U401 3.8 23.6 1.0 C04 B:X4U401 3.9 20.6 1.0 C09 B:X4U401 4.0 20.9 1.0 C11 B:X4U401 4.0 23.1 1.0 C03 B:X4U401 4.1 19.3 1.0 C25 A:X4U401 4.1 21.2 1.0 C24 A:X4U401 4.1 21.2 1.0 N20 B:X4U401 4.2 21.7 1.0 C17 B:X4U401 4.3 24.7 1.0 CD2 A:LEU276 4.3 14.0 1.0 CD1 A:LEU276 4.4 15.8 1.0 C10 B:X4U401 4.5 24.4 1.0 CB A:PHE209 4.5 15.9 1.0 CB A:LEU276 4.6 11.1 1.0 NE2 A:HIS183 4.6 11.1 1.0 CG A:LEU276 4.7 13.0 1.0 N23 A:X4U401 4.7 18.2 1.0 O A:LEU276 4.7 13.9 1.0 CD1 A:PHE209 4.8 19.6 1.0 CE B:MET346 4.9 24.0 1.0 CG A:PHE209 4.9 17.2 1.0 CA A:LEU276 5.0 10.2 1.0 O A:CYS208 5.0 20.6 1.0 C19 B:X4U401 5.0 25.3 1.0

Chlorine binding site 4 out of 4 in the Structure of KDAC1-Citarinostat Complex From Acinetobacter Baumannii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of KDAC1-Citarinostat Complex From Acinetobacter Baumannii within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:23.9 occ:1.00 CL14 B:X4U402 0.0 23.9 1.0 C13 B:X4U402 1.8 19.6 1.0 C08 B:X4U402 2.7 18.2 1.0 C12 B:X4U402 2.8 19.1 1.0 N07 B:X4U402 3.0 18.0 1.0 C05 B:X4U402 3.4 24.1 1.0 C04 B:X4U402 3.5 21.2 1.0 CD2 A:LEU339 3.8 26.5 1.0 C15 B:X4U402 3.8 18.5 1.0 CB A:HIS316 3.9 13.8 1.0 O A:HIS316 4.0 13.3 1.0 C11 B:X4U402 4.0 19.1 1.0 C02 A:X4U402 4.0 22.7 1.0 C09 B:X4U402 4.0 18.8 1.0 N16 B:X4U402 4.1 18.3 1.0 CD2 A:HIS316 4.3 19.1 1.0 CG A:LEU339 4.3 22.5 1.0 C A:HIS316 4.4 14.2 1.0 C01 A:X4U402 4.4 19.0 1.0 CA A:HIS316 4.4 14.0 1.0 CG A:HIS316 4.5 17.0 1.0 C06 B:X4U402 4.5 25.3 1.0 CD1 A:LEU339 4.5 25.6 1.0 C10 B:X4U402 4.6 21.9 1.0 C03 B:X4U402 4.6 26.2 1.0 CG2 B:ILE31 4.6 17.1 1.0 N20 B:X4U402 4.7 20.4 1.0 CE2 A:PHE320 4.7 15.0 1.0

P.R.Watson, D.W.Christianson. Structure and Function of KDAC1, A Class II Deacetylase From the Multidrug-Resistant Pathogen Acinetobacter Baumannii. Biochemistry 2023.
ISSN: ISSN 0006-2960
PubMed: 37624144
DOI: 10.1021/ACS.BIOCHEM.3C00288