Chlorine in PDB 5k7h: Crystal Structure of Aibr in Complex with the Effector Molecule Isovaleryl Coenzyme A

The structure of Crystal Structure of Aibr in Complex with the Effector Molecule Isovaleryl Coenzyme A, PDB code: 5k7h was solved by T.Bock, C.Volz, R.Mueller, W.Blankenfeldt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.89 / 2.35
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	89.780, 89.780, 132.118, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 23.5

The structure of Crystal Structure of Aibr in Complex with the Effector Molecule Isovaleryl Coenzyme A also contains other interesting chemical elements:

Nickel

(Ni)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Aibr in Complex with the Effector Molecule Isovaleryl Coenzyme A (pdb code 5k7h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Aibr in Complex with the Effector Molecule Isovaleryl Coenzyme A, PDB code: 5k7h:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Aibr in Complex with the Effector Molecule Isovaleryl Coenzyme A


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 Aibr in Complex with the Effector Molecule Isovaleryl Coenzyme A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:50.0 occ:1.00 NI A:NI301 2.2 43.9 1.0 HD11 A:ILE83 3.3 46.2 1.0 HB1 A:ALA92 3.4 50.6 1.0 NE2 A:HIS96 3.5 44.9 1.0 CL A:CL303 3.5 46.9 1.0 HG12 A:VAL80 3.8 46.2 1.0 HB2 A:ALA92 4.0 50.6 1.0 HE1 A:HIS96 4.1 44.7 1.0 CB A:ALA92 4.1 42.1 1.0 CE1 A:HIS96 4.2 37.2 1.0 CD1 A:ILE83 4.2 38.5 1.0 HD13 A:ILE83 4.4 46.2 1.0 CD2 A:HIS96 4.5 37.4 1.0 O A:ARG79 4.6 41.8 1.0 HB3 A:ALA92 4.6 50.6 1.0 HD12 A:ILE83 4.7 46.2 1.0 CG1 A:VAL80 4.7 38.5 1.0 HD2 A:HIS96 4.7 44.9 1.0 HB3 A:ARG79 4.8 47.5 1.0 HG13 A:VAL80 4.9 46.2 1.0 HA A:VAL80 5.0 42.6 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Aibr in Complex with the Effector Molecule Isovaleryl Coenzyme A


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 Aibr in Complex with the Effector Molecule Isovaleryl Coenzyme A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:46.9 occ:1.00 NI A:NI301 2.2 43.9 1.0 HD2 A:HIS96 3.2 44.9 1.0 NE2 A:HIS96 3.3 44.9 1.0 HD2 A:ARG95 3.3 57.9 0.5 HD2 A:ARG95 3.4 57.8 0.5 HA A:ALA92 3.4 45.8 1.0 CL A:CL302 3.5 50.0 1.0 CD2 A:HIS96 3.6 37.4 1.0 HB1 A:ALA92 3.6 50.6 1.0 HH11 A:ARG95 3.7 53.1 0.5 HB2 A:ARG95 3.8 55.1 0.5 HB2 A:ARG95 3.8 49.5 0.5 HD3 A:ARG95 3.9 57.8 0.5 HB2 A:ALA92 4.0 50.6 1.0 CB A:ALA92 4.1 42.1 1.0 CD A:ARG95 4.1 48.2 0.5 CA A:ALA92 4.2 38.2 1.0 CD A:ARG95 4.2 48.2 0.5 HB3 A:ARG95 4.3 49.5 0.5 HB3 A:ARG95 4.4 55.1 0.5 CB A:ARG95 4.4 41.2 0.5 HD3 A:ARG95 4.5 57.9 0.5 CB A:ARG95 4.5 45.9 0.5 NH1 A:ARG95 4.5 44.3 0.5 CE1 A:HIS96 4.5 37.2 1.0 O A:ALA92 4.6 39.3 1.0 HH12 A:ARG95 4.9 53.1 0.5 C A:ALA92 4.9 38.6 1.0 CG A:HIS96 4.9 39.8 1.0 CG A:ARG95 4.9 46.8 0.5 CG A:ARG95 4.9 46.6 0.5 HE1 A:HIS96 4.9 44.7 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Aibr in Complex with the Effector Molecule Isovaleryl Coenzyme A


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 Aibr in Complex with the Effector Molecule Isovaleryl Coenzyme A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:49.3 occ:1.00 H31 B:IVC302 2.2 54.4 1.0 HZ3 A:LYS131 2.5 70.2 1.0 HZ2 A:LYS131 2.6 70.2 1.0 NZ A:LYS131 2.9 58.5 1.0 H30 B:IVC302 3.1 50.7 1.0 N7 B:IVC302 3.1 45.3 1.0 H23 B:IVC302 3.4 63.9 1.0 HZ1 A:LYS131 3.4 70.2 1.0 HD23 A:LEU113 3.5 54.7 1.0 HB2 A:HIS116 3.6 63.5 1.0 HD2 A:LYS131 3.7 55.4 1.0 C18 B:IVC302 3.8 42.2 1.0 HA A:LEU113 3.8 55.0 1.0 CG A:HIS116 3.9 67.8 1.0 CD2 A:HIS116 3.9 65.9 1.0 H21 B:IVC302 3.9 63.9 1.0 HD3 A:LYS131 3.9 55.4 1.0 C14 B:IVC302 3.9 53.2 1.0 C19 B:IVC302 3.9 45.6 1.0 H22 B:IVC302 4.0 63.9 1.0 H32 B:IVC302 4.0 52.0 1.0 HD2 A:HIS116 4.0 79.0 1.0 CE A:LYS131 4.1 50.7 1.0 CD A:LYS131 4.1 46.2 1.0 H29 B:IVC302 4.1 50.7 1.0 HD22 A:LEU113 4.1 54.7 1.0 CB A:HIS116 4.2 52.9 1.0 C20 B:IVC302 4.2 43.3 1.0 CD2 A:LEU113 4.2 45.6 1.0 ND1 A:HIS116 4.3 68.6 1.0 NE2 A:HIS116 4.3 65.4 1.0 HB3 A:HIS116 4.4 63.5 1.0 H35 B:IVC302 4.5 57.1 1.0 CE1 A:HIS116 4.5 66.7 1.0 O A:ILE112 4.6 44.5 1.0 HE2 A:LYS131 4.7 60.8 1.0 HD21 A:LEU113 4.7 54.7 1.0 HG22 A:ILE112 4.7 52.4 1.0 HE3 A:LYS131 4.7 60.8 1.0 HE2 A:HIS116 4.7 78.5 1.0 CA A:LEU113 4.8 45.8 1.0 HD3 B:LYS172 4.8 58.2 1.0 HZ2 B:LYS172 4.9 70.2 1.0 H33 B:IVC302 4.9 52.0 1.0 HZ2 B:TRP169 4.9 48.7 1.0 C21 B:IVC302 4.9 47.6 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Aibr in Complex with the Effector Molecule Isovaleryl Coenzyme A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Aibr in Complex with the Effector Molecule Isovaleryl Coenzyme A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:54.6 occ:1.00 H31 A:IVC305 2.1 48.3 1.0 HZ3 B:LYS131 2.3 67.9 1.0 N7 A:IVC305 3.0 40.2 1.0 H30 A:IVC305 3.0 51.4 1.0 NZ B:LYS131 3.2 56.6 1.0 HD23 B:LEU113 3.3 58.2 1.0 HB2 B:HIS116 3.4 68.4 1.0 HD3 B:LYS131 3.5 54.7 1.0 HZ1 B:LYS131 3.5 67.9 1.0 HB3 B:HIS116 3.6 68.4 1.0 HZ2 B:LYS131 3.7 67.9 1.0 HA B:LEU113 3.8 60.1 1.0 H22 A:IVC305 3.8 61.9 1.0 C18 A:IVC305 3.8 42.9 1.0 H21 A:IVC305 3.8 61.9 1.0 HD22 B:LEU113 3.8 58.2 1.0 C19 A:IVC305 3.8 42.0 1.0 HE2 B:LYS131 3.9 54.7 1.0 CB B:HIS116 3.9 57.0 1.0 H32 A:IVC305 3.9 46.8 1.0 CE B:LYS131 3.9 45.6 1.0 CD2 B:LEU113 4.0 48.5 1.0 C20 A:IVC305 4.0 39.0 1.0 H29 A:IVC305 4.1 51.4 1.0 C14 A:IVC305 4.2 51.6 1.0 H35 A:IVC305 4.2 54.6 1.0 CD B:LYS131 4.2 45.6 1.0 CG B:HIS116 4.2 61.4 1.0 H23 A:IVC305 4.3 61.9 1.0 HD21 B:LEU113 4.4 58.2 1.0 HD2 B:LYS131 4.6 54.7 1.0 O B:ILE112 4.6 48.5 1.0 ND1 B:HIS116 4.6 72.5 1.0 C21 A:IVC305 4.6 45.5 1.0 CA B:LEU113 4.7 50.1 1.0 CD2 B:HIS116 4.8 63.8 1.0 O17 A:IVC305 4.8 58.5 1.0 H33 A:IVC305 4.8 46.8 1.0 HD3 A:LYS172 4.8 57.6 1.0 HZ2 A:TRP169 4.8 50.8 1.0 HG22 B:ILE112 4.9 57.8 1.0 HE3 B:LYS131 4.9 54.7 1.0 O B:LEU113 4.9 47.6 1.0 O16 A:IVC305 5.0 39.8 1.0 HD2 B:HIS116 5.0 76.6 1.0 O15 A:IVC305 5.0 54.1 1.0

T.Bock, C.Volz, V.Hering, A.Scrima, R.Muller, W.Blankenfeldt. The Aibr-Isovaleryl Coenzyme A Regulator and Its Dna Binding Site - A Model For the Regulation of Alternative De Novo Isovaleryl Coenzyme A Biosynthesis in Myxococcus Xanthus. Nucleic Acids Res. V. 45 2166 2017.
ISSN: ESSN 1362-4962
PubMed: 27940564
DOI: 10.1093/NAR/GKW1238