Chlorine in PDB 6n80: S. Aureus Clpp Bound to Anti-4A

All present enzymatic activity of S. Aureus Clpp Bound to Anti-4A:
3.4.21.92;

The structure of S. Aureus Clpp Bound to Anti-4A, PDB code: 6n80 was solved by R.E.Lee, E.C.Griffith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.24 / 1.96
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	94.332, 126.115, 145.461, 90.00, 93.80, 90.00
R / Rfree (%)	17.1 / 20.1

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

The binding sites of Chlorine atom in the S. Aureus Clpp Bound to Anti-4A (pdb code 6n80). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 14 binding sites of Chlorine where determined in the S. Aureus Clpp Bound to Anti-4A, PDB code: 6n80:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 14 in the S. Aureus Clpp Bound to Anti-4A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of S. Aureus Clpp Bound to Anti-4A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:86.4 occ:1.00 CL01 A:JT7301 0.0 86.4 1.0 C25 A:JT7301 1.8 45.5 1.0 C20 A:JT7301 2.7 43.7 1.0 C24 A:JT7301 2.8 41.3 1.0 N17 A:JT7301 3.0 31.9 1.0 C18 A:JT7301 3.0 41.9 1.0 O A:LEU126 3.1 30.8 1.0 O A:HOH480 3.2 45.4 1.0 CA A:GLY127 3.6 35.2 1.0 C14 A:JT7301 3.6 45.2 1.0 O A:HOH500 3.7 65.6 1.0 O19 A:JT7301 3.8 37.9 1.0 C12 A:JT7301 4.0 38.7 1.0 C21 A:JT7301 4.0 41.7 1.0 C13 A:JT7301 4.1 38.4 1.0 C23 A:JT7301 4.1 41.6 1.0 C A:LEU126 4.1 31.4 1.0 N A:GLY127 4.3 32.0 1.0 C15 A:JT7301 4.5 41.9 1.0 C16 A:JT7301 4.5 42.2 1.0 C22 A:JT7301 4.6 41.0 1.0 C A:GLY127 4.7 32.2 1.0 N A:GLY128 4.9 31.0 1.0

Chlorine binding site 2 out of 14 in the S. Aureus Clpp Bound to Anti-4A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of S. Aureus Clpp Bound to Anti-4A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:0.1 occ:1.00 CL01 B:JT7301 0.0 0.1 1.0 C25 B:JT7301 1.8 47.0 1.0 C20 B:JT7301 2.8 43.1 1.0 C24 B:JT7301 2.8 47.5 1.0 N17 B:JT7301 3.0 37.7 1.0 C18 B:JT7301 3.0 43.2 1.0 O B:HOH437 3.1 48.3 1.0 O B:LEU126 3.2 35.0 1.0 CA B:GLY127 3.5 31.2 1.0 C14 B:JT7301 3.7 41.4 1.0 O19 B:JT7301 3.9 39.2 1.0 C21 B:JT7301 4.1 40.0 1.0 C23 B:JT7301 4.1 45.6 1.0 C12 B:JT7301 4.1 38.1 1.0 C B:LEU126 4.1 35.3 1.0 C13 B:JT7301 4.2 39.4 1.0 N B:GLY127 4.3 34.1 1.0 C16 B:JT7301 4.5 36.8 1.0 C15 B:JT7301 4.5 44.3 1.0 C22 B:JT7301 4.6 41.8 1.0 C B:GLY127 4.7 37.1 1.0 N B:GLY128 4.8 35.4 1.0

Chlorine binding site 3 out of 14 in the S. Aureus Clpp Bound to Anti-4A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of S. Aureus Clpp Bound to Anti-4A within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:90.5 occ:1.00 CL01 C:JT7301 0.0 90.5 1.0 C25 C:JT7301 1.8 44.8 1.0 C20 C:JT7301 2.8 40.1 1.0 C24 C:JT7301 2.8 43.5 1.0 N17 C:JT7301 3.0 30.4 1.0 C18 C:JT7301 3.0 39.0 1.0 O C:HOH484 3.1 45.8 1.0 O C:LEU126 3.2 28.7 1.0 CA C:GLY127 3.5 32.8 1.0 C14 C:JT7301 3.7 38.2 1.0 O19 C:JT7301 3.9 34.8 1.0 C12 C:JT7301 4.1 30.1 1.0 C21 C:JT7301 4.1 40.2 1.0 C23 C:JT7301 4.1 42.3 1.0 C13 C:JT7301 4.1 35.9 1.0 C C:LEU126 4.1 29.4 1.0 N C:GLY127 4.3 26.9 1.0 C22 C:JT7301 4.6 38.0 1.0 C15 C:JT7301 4.6 39.9 1.0 C16 C:JT7301 4.6 35.1 1.0 C C:GLY127 4.7 33.5 1.0 N C:GLY128 4.8 31.5 1.0

Chlorine binding site 4 out of 14 in the S. Aureus Clpp Bound to Anti-4A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of S. Aureus Clpp Bound to Anti-4A within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl301 b:84.4 occ:1.00 CL01 D:JT7301 0.0 84.4 1.0 C25 D:JT7301 1.8 40.9 1.0 C24 D:JT7301 2.8 40.5 1.0 C20 D:JT7301 2.8 32.6 1.0 O D:HOH475 3.0 42.6 1.0 N17 D:JT7301 3.0 25.3 1.0 C18 D:JT7301 3.0 30.7 1.0 O D:LEU126 3.3 26.1 1.0 CA D:GLY127 3.5 25.3 1.0 C14 D:JT7301 3.7 33.2 1.0 O19 D:JT7301 3.9 26.1 1.0 C23 D:JT7301 4.1 38.2 1.0 C21 D:JT7301 4.1 33.9 1.0 C12 D:JT7301 4.1 26.3 1.0 C D:LEU126 4.2 26.8 1.0 C13 D:JT7301 4.2 29.8 1.0 N D:GLY127 4.4 24.5 1.0 C16 D:JT7301 4.5 34.3 1.0 C22 D:JT7301 4.6 32.3 1.0 C15 D:JT7301 4.6 37.2 1.0 C D:GLY127 4.7 30.2 1.0 N D:GLY128 4.7 27.2 1.0

Chlorine binding site 5 out of 14 in the S. Aureus Clpp Bound to Anti-4A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of S. Aureus Clpp Bound to Anti-4A within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl301 b:88.6 occ:1.00 CL01 E:JT7301 0.0 88.6 1.0 C25 E:JT7301 1.8 38.4 1.0 C20 E:JT7301 2.8 30.4 1.0 C24 E:JT7301 2.8 38.3 1.0 O E:HOH481 2.9 43.8 1.0 N17 E:JT7301 3.0 26.1 1.0 C18 E:JT7301 3.0 34.9 1.0 O E:LEU126 3.1 25.3 1.0 CA E:GLY127 3.4 25.6 1.0 C14 E:JT7301 3.7 40.1 1.0 O19 E:JT7301 3.9 25.8 1.0 C E:LEU126 4.0 26.3 1.0 C12 E:JT7301 4.0 27.1 1.0 C21 E:JT7301 4.1 33.5 1.0 C23 E:JT7301 4.1 38.2 1.0 C13 E:JT7301 4.1 29.1 1.0 N E:GLY127 4.2 24.1 1.0 C15 E:JT7301 4.5 39.2 1.0 C16 E:JT7301 4.5 34.8 1.0 C E:GLY127 4.5 27.7 1.0 C22 E:JT7301 4.6 30.9 1.0 N E:GLY128 4.6 24.4 1.0 O E:HOH524 4.7 67.8 1.0

Chlorine binding site 6 out of 14 in the S. Aureus Clpp Bound to Anti-4A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of S. Aureus Clpp Bound to Anti-4A within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl301 b:88.2 occ:1.00 CL01 F:JT7301 0.0 88.2 1.0 C25 F:JT7301 1.8 43.2 1.0 C20 F:JT7301 2.7 34.9 1.0 C24 F:JT7301 2.8 41.1 1.0 C18 F:JT7301 3.0 32.4 1.0 N17 F:JT7301 3.0 27.0 1.0 O F:HOH466 3.1 42.8 1.0 O F:LEU126 3.3 25.6 1.0 CA F:GLY127 3.7 27.9 1.0 C14 F:JT7301 3.7 35.6 1.0 O19 F:JT7301 3.8 31.0 1.0 C21 F:JT7301 4.0 34.8 1.0 C23 F:JT7301 4.1 36.4 1.0 C12 F:JT7301 4.1 28.4 1.0 C13 F:JT7301 4.2 33.9 1.0 O F:HOH504 4.2 60.4 1.0 C F:LEU126 4.2 27.3 1.0 N F:GLY127 4.5 25.2 1.0 C16 F:JT7301 4.5 34.2 1.0 C22 F:JT7301 4.6 34.4 1.0 C15 F:JT7301 4.6 35.1 1.0 C F:GLY127 4.8 27.3 1.0 N F:GLY128 4.9 24.2 1.0

Chlorine binding site 7 out of 14 in the S. Aureus Clpp Bound to Anti-4A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of S. Aureus Clpp Bound to Anti-4A within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl301 b:87.2 occ:1.00 CL01 G:JT7301 0.0 87.2 1.0 C25 G:JT7301 1.8 41.2 1.0 C20 G:JT7301 2.7 39.1 1.0 C24 G:JT7301 2.8 39.1 1.0 N17 G:JT7301 3.0 32.4 1.0 C18 G:JT7301 3.0 35.8 1.0 O G:HOH459 3.1 45.9 1.0 O G:LEU126 3.1 28.5 1.0 CA G:GLY127 3.5 37.0 1.0 C14 G:JT7301 3.6 41.1 1.0 O19 G:JT7301 3.8 32.0 1.0 C12 G:JT7301 4.0 36.7 1.0 C21 G:JT7301 4.1 38.5 1.0 C G:LEU126 4.1 33.0 1.0 C23 G:JT7301 4.1 38.2 1.0 C13 G:JT7301 4.1 39.6 1.0 O G:HOH506 4.1 60.9 1.0 N G:GLY127 4.3 31.1 1.0 C16 G:JT7301 4.4 42.5 1.0 C15 G:JT7301 4.5 44.9 1.0 C22 G:JT7301 4.6 37.1 1.0 C G:GLY127 4.7 33.7 1.0 N G:GLY128 4.8 27.7 1.0

Chlorine binding site 8 out of 14 in the S. Aureus Clpp Bound to Anti-4A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of S. Aureus Clpp Bound to Anti-4A within 5.0Å range: probe atom residue distance (Å) B Occ I:Cl301 b:86.3 occ:1.00 CL01 I:JT7301 0.0 86.3 1.0 C25 I:JT7301 1.8 46.6 1.0 C20 I:JT7301 2.8 42.9 1.0 C24 I:JT7301 2.8 46.8 1.0 O I:HOH452 2.9 46.5 1.0 C18 I:JT7301 3.1 40.5 1.0 N17 I:JT7301 3.1 37.5 1.0 O I:LEU126 3.3 29.5 1.0 CA I:GLY127 3.6 31.8 1.0 C14 I:JT7301 3.7 37.1 1.0 O19 I:JT7301 3.9 32.8 1.0 C21 I:JT7301 4.1 39.8 1.0 C23 I:JT7301 4.1 41.5 1.0 C12 I:JT7301 4.2 38.0 1.0 C13 I:JT7301 4.2 38.9 1.0 C I:LEU126 4.3 33.2 1.0 C16 I:JT7301 4.4 34.5 1.0 N I:GLY127 4.5 31.4 1.0 C22 I:JT7301 4.6 38.8 1.0 C15 I:JT7301 4.6 44.0 1.0 C I:GLY127 4.7 34.4 1.0 N I:GLY128 4.8 31.8 1.0

Chlorine binding site 9 out of 14 in the S. Aureus Clpp Bound to Anti-4A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of S. Aureus Clpp Bound to Anti-4A within 5.0Å range: probe atom residue distance (Å) B Occ K:Cl301 b:80.9 occ:1.00 CL01 K:JT7301 0.0 80.9 1.0 C25 K:JT7301 1.8 42.3 1.0 C24 K:JT7301 2.8 36.1 1.0 C20 K:JT7301 2.8 31.1 1.0 O K:HOH481 3.0 48.8 1.0 N17 K:JT7301 3.0 27.2 1.0 C18 K:JT7301 3.1 35.4 1.0 O K:LEU126 3.1 26.5 1.0 CA K:GLY127 3.5 29.1 1.0 C14 K:JT7301 3.7 33.9 1.0 O19 K:JT7301 4.0 29.9 1.0 C23 K:JT7301 4.1 35.6 1.0 C21 K:JT7301 4.1 36.3 1.0 C K:LEU126 4.1 26.7 1.0 C12 K:JT7301 4.1 28.5 1.0 C13 K:JT7301 4.1 29.6 1.0 N K:GLY127 4.3 28.2 1.0 O K:HOH507 4.4 53.9 1.0 C16 K:JT7301 4.5 31.4 1.0 C22 K:JT7301 4.6 32.4 1.0 C15 K:JT7301 4.6 34.9 1.0 C K:GLY127 4.7 29.4 1.0 N K:GLY128 4.8 31.4 1.0

Chlorine binding site 10 out of 14 in the S. Aureus Clpp Bound to Anti-4A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of S. Aureus Clpp Bound to Anti-4A within 5.0Å range: probe atom residue distance (Å) B Occ L:Cl301 b:87.6 occ:1.00 CL01 L:JT7301 0.0 87.6 1.0 C25 L:JT7301 1.8 38.7 1.0 C20 L:JT7301 2.7 32.2 1.0 C24 L:JT7301 2.8 41.5 1.0 N17 L:JT7301 3.0 25.1 1.0 O L:HOH508 3.0 48.7 1.0 C18 L:JT7301 3.0 34.5 1.0 O L:LEU126 3.2 28.1 1.0 CA L:GLY127 3.5 25.7 1.0 C14 L:JT7301 3.7 33.0 1.0 O19 L:JT7301 3.9 27.6 1.0 C21 L:JT7301 4.1 34.9 1.0 C23 L:JT7301 4.1 34.7 1.0 C12 L:JT7301 4.1 26.9 1.0 C L:LEU126 4.2 24.8 1.0 C13 L:JT7301 4.2 25.2 1.0 N L:GLY127 4.4 24.9 1.0 C16 L:JT7301 4.5 31.9 1.0 C22 L:JT7301 4.6 33.0 1.0 C L:GLY127 4.6 29.3 1.0 C15 L:JT7301 4.7 40.1 1.0 N L:GLY128 4.7 24.8 1.0

J.Tan, J.J.Grouleff, Y.Jitkova, D.B.Diaz, E.C.Griffith, W.Shao, A.F.Bogdanchikova, G.Poda, A.D.Schimmer, R.E.Lee, A.K.Yudin. De Novo Design of Boron-Based Peptidomimetics As Potent Inhibitors of Human Clpp in the Presence of Human Clpx. J.Med.Chem. V. 62 6377 2019.
ISSN: ISSN 0022-2623
PubMed: 31187989
DOI: 10.1021/ACS.JMEDCHEM.9B00878