Bromine in PDB 8i7x: Crystal Structure of Human Clpp in Complex with ZG36

All present enzymatic activity of Crystal Structure of Human Clpp in Complex with ZG36:
3.4.21.92;

The structure of Crystal Structure of Human Clpp in Complex with ZG36, PDB code: 8i7x was solved by P.Y.Wang, J.H.Gan, C.-G.Yang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.85 / 1.99
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	113.24, 96.08, 127, 90, 92.72, 90
R / Rfree (%)	23.1 / 26

Pages:

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

Binding sites:

The binding sites of Bromine atom in the Crystal Structure of Human Clpp in Complex with ZG36 (pdb code 8i7x). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 14 binding sites of Bromine where determined in the Crystal Structure of Human Clpp in Complex with ZG36, PDB code: 8i7x:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 14 in the Crystal Structure of Human Clpp in Complex with ZG36


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human Clpp in Complex with ZG36 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br301 b:67.2 occ:1.00 BR B:OSR301 0.0 67.2 1.0 C25 B:OSR301 1.9 61.2 1.0 C24 B:OSR301 2.8 60.6 1.0 C26 B:OSR301 2.8 59.6 1.0 CD1 C:ILE75 3.5 73.5 1.0 CG C:ARG78 3.6 67.9 1.0 O C:ILE75 3.7 74.1 1.0 CG1 C:ILE75 3.7 73.8 1.0 CB C:ARG78 3.7 66.1 1.0 CB B:PHE105 3.9 42.8 1.0 N C:LEU79 4.0 58.9 1.0 CG C:LEU79 4.0 57.9 1.0 O B:ALA101 4.1 34.9 1.0 C23 B:OSR301 4.1 59.1 1.0 C27 B:OSR301 4.1 58.5 1.0 CD2 C:LEU79 4.2 57.4 1.0 C C:ARG78 4.2 61.1 1.0 CA C:LEU79 4.5 57.7 1.0 CD1 B:PHE105 4.5 43.6 1.0 CA C:ARG78 4.6 64.3 1.0 C C:ILE75 4.6 74.2 1.0 CG B:PHE105 4.6 43.3 1.0 O C:ARG78 4.6 57.3 1.0 CA B:PHE105 4.6 42.0 1.0 C22 B:OSR301 4.7 57.5 1.0 CA C:ILE75 4.8 74.7 1.0 C B:ALA101 4.8 34.9 1.0 CB C:LEU79 4.8 58.0 1.0 CB C:ILE75 4.8 74.3 1.0 N B:PHE105 4.9 41.0 1.0 CB B:ALA101 5.0 34.5 1.0

Bromine binding site 2 out of 14 in the Crystal Structure of Human Clpp in Complex with ZG36


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Human Clpp in Complex with ZG36 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br302 b:64.3 occ:1.00 BR B:OSR302 0.0 64.3 1.0 C25 B:OSR302 1.9 60.8 1.0 C24 B:OSR302 2.8 59.5 1.0 C26 B:OSR302 2.8 59.9 1.0 CG B:ARG78 3.5 58.0 1.0 CD1 B:ILE75 3.5 67.3 1.0 O B:ILE75 3.6 63.7 1.0 N B:LEU79 3.8 51.8 1.0 CB A:PHE105 3.8 39.3 1.0 CB B:ARG78 3.8 57.0 1.0 CG1 B:ILE75 3.9 67.4 1.0 CG B:LEU79 3.9 52.4 1.0 O A:ALA101 4.1 34.2 1.0 CD1 A:PHE105 4.1 40.5 1.0 C B:ARG78 4.1 53.8 1.0 C23 B:OSR302 4.1 57.9 1.0 C27 B:OSR302 4.1 58.3 1.0 CD2 B:LEU79 4.2 52.6 1.0 CA B:LEU79 4.2 51.4 1.0 CG A:PHE105 4.4 40.0 1.0 CA A:PHE105 4.4 38.4 1.0 C B:ILE75 4.5 65.3 1.0 CB B:LEU79 4.5 52.0 1.0 O B:ARG78 4.6 51.6 1.0 CA B:ARG78 4.6 56.1 1.0 C22 B:OSR302 4.7 56.7 1.0 N A:PHE105 4.7 37.1 1.0 CA B:ILE75 4.8 67.0 1.0 C A:ALA101 4.8 31.9 1.0 CD1 B:LEU79 4.9 53.0 1.0 CD B:ARG78 4.9 58.5 1.0 CB B:ILE75 5.0 67.5 1.0

Bromine binding site 3 out of 14 in the Crystal Structure of Human Clpp in Complex with ZG36


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Human Clpp in Complex with ZG36 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br301 b:99.8 occ:1.00 BR C:OSR301 0.0 99.8 1.0 C25 C:OSR301 1.9 89.8 1.0 C24 C:OSR301 2.8 87.6 1.0 C26 C:OSR301 2.8 86.6 1.0 CB D:ARG78 3.5 47.3 1.0 CD1 C:PHE105 3.6 53.1 1.0 CB C:PHE105 3.6 51.1 1.0 N D:LEU79 3.9 43.6 1.0 C D:ARG78 3.9 44.7 1.0 CD2 D:LEU79 4.0 44.3 1.0 CA C:PHE105 4.0 49.8 1.0 CG D:LEU79 4.0 43.9 1.0 CG C:PHE105 4.1 52.2 1.0 C23 C:OSR301 4.1 84.2 1.0 C27 C:OSR301 4.1 83.3 1.0 O D:ARG78 4.1 44.4 1.0 CA D:LEU79 4.3 42.9 1.0 O D:ILE75 4.3 45.9 1.0 CD1 D:ILE75 4.4 47.8 1.0 CD D:ARG78 4.4 50.2 1.0 CA D:ARG78 4.4 45.9 1.0 N C:PHE105 4.4 48.8 1.0 CG D:ARG78 4.6 48.9 1.0 CG1 D:ILE75 4.7 48.0 1.0 C22 C:OSR301 4.7 80.8 1.0 CE1 C:PHE105 4.7 53.8 1.0 O C:ALA101 4.8 37.7 1.0 CB D:LEU79 4.8 43.5 1.0

Bromine binding site 4 out of 14 in the Crystal Structure of Human Clpp in Complex with ZG36


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Human Clpp in Complex with ZG36 within 5.0Å range: probe atom residue distance (Å) B Occ D:Br301 b:57.1 occ:1.00 BR D:OSR301 0.0 57.1 1.0 C25 D:OSR301 1.9 50.6 1.0 C24 D:OSR301 2.8 49.3 1.0 C26 D:OSR301 2.8 49.6 1.0 O E:ILE75 3.6 72.5 1.0 CG E:ARG78 3.7 56.1 1.0 CB D:PHE105 3.9 33.7 1.0 N E:LEU79 3.9 46.4 1.0 CD1 E:LEU79 3.9 46.1 1.0 CD1 E:ILE75 4.0 75.3 1.0 CB E:ARG78 4.0 55.0 1.0 C23 D:OSR301 4.1 47.7 1.0 C27 D:OSR301 4.1 48.1 1.0 O D:ALA101 4.2 28.1 1.0 CA E:LEU79 4.2 45.0 1.0 C E:ARG78 4.3 49.2 1.0 CD1 D:PHE105 4.3 35.1 1.0 CB E:LEU79 4.4 45.2 1.0 CA D:PHE105 4.5 32.9 1.0 CG D:PHE105 4.5 34.5 1.0 C22 D:OSR301 4.7 46.8 1.0 O E:ARG78 4.7 46.3 1.0 N D:PHE105 4.7 31.8 1.0 C E:ILE75 4.7 72.5 1.0 CG E:LEU79 4.8 46.3 1.0 C D:ALA101 4.8 27.7 1.0 CA E:ARG78 4.8 53.2 1.0 CG1 E:ILE75 4.9 75.3 1.0

Bromine binding site 5 out of 14 in the Crystal Structure of Human Clpp in Complex with ZG36


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of Human Clpp in Complex with ZG36 within 5.0Å range: probe atom residue distance (Å) B Occ F:Br301 b:45.4 occ:1.00 BR F:OSR301 0.0 45.4 1.0 C25 F:OSR301 1.9 40.2 1.0 C24 F:OSR301 2.8 39.5 1.0 C26 F:OSR301 2.8 39.7 1.0 CG1 F:ILE75 3.5 62.4 1.0 CG F:ARG78 3.5 54.6 1.0 O F:ILE75 3.8 61.8 1.0 CB F:ARG78 3.8 52.8 1.0 CB E:PHE105 3.8 31.0 1.0 O E:ALA101 3.9 23.7 1.0 CD1 F:ILE75 4.1 61.8 1.0 N F:LEU79 4.1 45.7 1.0 C23 F:OSR301 4.1 38.0 1.0 C27 F:OSR301 4.1 38.1 1.0 CD2 F:LEU79 4.2 44.1 1.0 CG F:LEU79 4.2 44.3 1.0 C F:ARG78 4.4 48.1 1.0 CD1 E:PHE105 4.5 32.6 1.0 CA E:PHE105 4.5 30.2 1.0 CG E:PHE105 4.5 32.1 1.0 CA F:LEU79 4.6 44.6 1.0 C E:ALA101 4.6 23.2 1.0 C22 F:OSR301 4.7 37.1 1.0 N E:PHE105 4.7 28.7 1.0 C F:ILE75 4.7 62.6 1.0 CB E:ALA101 4.7 22.2 1.0 CA F:ARG78 4.7 51.0 1.0 CB F:ILE75 4.8 63.4 1.0 O F:ARG78 4.8 46.5 1.0 CA F:ILE75 4.9 64.1 1.0 CB F:LEU79 4.9 44.3 1.0 CD F:ARG78 5.0 56.0 1.0

Bromine binding site 6 out of 14 in the Crystal Structure of Human Clpp in Complex with ZG36


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of Human Clpp in Complex with ZG36 within 5.0Å range: probe atom residue distance (Å) B Occ G:Br301 b:48.2 occ:1.00 BR G:OSR301 0.0 48.2 1.0 C25 G:OSR301 1.9 44.0 1.0 C24 G:OSR301 2.8 43.5 1.0 C26 G:OSR301 2.8 43.9 1.0 CG1 A:ILE75 3.5 60.4 1.0 O A:ILE75 3.8 58.7 1.0 CB G:PHE105 3.9 37.8 1.0 CG A:ARG78 4.0 49.4 1.0 O G:ALA101 4.0 30.8 1.0 N A:LEU79 4.0 41.7 1.0 CB A:ARG78 4.1 48.1 1.0 CG A:LEU79 4.1 41.2 1.0 CD A:ARG78 4.1 50.7 1.0 CD2 A:LEU79 4.1 41.2 1.0 C23 G:OSR301 4.1 42.6 1.0 C27 G:OSR301 4.1 42.7 1.0 CD1 A:ILE75 4.2 60.2 1.0 CD1 G:PHE105 4.3 40.1 1.0 C A:ARG78 4.4 44.0 1.0 CA A:LEU79 4.4 40.9 1.0 CA G:PHE105 4.4 37.0 1.0 CG G:PHE105 4.5 39.0 1.0 N G:PHE105 4.7 35.9 1.0 C22 G:OSR301 4.7 41.8 1.0 C G:ALA101 4.7 29.9 1.0 C A:ILE75 4.7 59.3 1.0 CB A:LEU79 4.8 40.9 1.0 CB A:ILE75 4.8 60.5 1.0 O A:ARG78 4.8 43.0 1.0 CA A:ARG78 4.8 46.8 1.0 CA A:ILE75 5.0 60.2 1.0 CB G:ALA101 5.0 29.2 1.0

Bromine binding site 7 out of 14 in the Crystal Structure of Human Clpp in Complex with ZG36


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure of Human Clpp in Complex with ZG36 within 5.0Å range: probe atom residue distance (Å) B Occ G:Br302 b:60.7 occ:1.00 BR G:OSR302 0.0 60.7 1.0 C25 G:OSR302 1.9 53.6 1.0 C24 G:OSR302 2.8 52.6 1.0 C26 G:OSR302 2.8 52.5 1.0 CG G:ARG78 3.6 51.6 1.0 CD1 G:ILE75 3.7 51.1 1.0 CB F:PHE105 3.7 34.6 1.0 CG1 G:ILE75 3.8 51.3 1.0 O G:ILE75 3.9 52.7 1.0 N G:LEU79 3.9 47.4 1.0 CG G:LEU79 3.9 48.3 1.0 CB G:ARG78 3.9 50.5 1.0 O F:ALA101 4.1 27.5 1.0 C23 G:OSR302 4.1 50.9 1.0 C27 G:OSR302 4.1 50.9 1.0 CD1 F:PHE105 4.2 35.9 1.0 C G:ARG78 4.2 47.8 1.0 CD2 G:LEU79 4.2 48.3 1.0 CA G:LEU79 4.3 47.4 1.0 CA F:PHE105 4.3 33.3 1.0 CG F:PHE105 4.4 35.3 1.0 O G:ARG78 4.6 46.4 1.0 N F:PHE105 4.6 32.4 1.0 CB G:LEU79 4.6 47.9 1.0 C22 G:OSR302 4.7 49.8 1.0 CA G:ARG78 4.7 49.1 1.0 C G:ILE75 4.8 52.7 1.0 C F:ALA101 4.9 27.0 1.0 CD G:ARG78 5.0 52.5 1.0 CD1 G:LEU79 5.0 49.0 1.0

Bromine binding site 8 out of 14 in the Crystal Structure of Human Clpp in Complex with ZG36


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Crystal Structure of Human Clpp in Complex with ZG36 within 5.0Å range: probe atom residue distance (Å) B Occ H:Br301 b:56.9 occ:1.00 BR H:OSR301 0.0 56.9 1.0 C25 H:OSR301 1.9 50.4 1.0 C24 H:OSR301 2.8 49.1 1.0 C26 H:OSR301 2.8 49.0 1.0 CG H:ARG78 3.5 55.6 1.0 CG1 H:ILE75 3.6 60.2 1.0 CB H:ARG78 3.7 53.7 1.0 CB N:PHE105 3.8 34.2 1.0 O H:ILE75 3.8 58.9 1.0 N H:LEU79 3.9 46.2 1.0 CG H:LEU79 4.0 45.7 1.0 CD2 H:LEU79 4.1 46.0 1.0 CD1 N:PHE105 4.1 35.0 1.0 C23 H:OSR301 4.1 47.7 1.0 C27 H:OSR301 4.1 47.8 1.0 C H:ARG78 4.2 48.8 1.0 CD1 H:ILE75 4.2 60.2 1.0 O N:ALA101 4.3 27.7 1.0 CG N:PHE105 4.3 34.2 1.0 CA H:LEU79 4.3 45.5 1.0 CA N:PHE105 4.4 33.6 1.0 CA H:ARG78 4.6 51.8 1.0 O H:ARG78 4.6 47.0 1.0 N N:PHE105 4.6 33.0 1.0 C22 H:OSR301 4.7 46.9 1.0 CB H:LEU79 4.7 45.5 1.0 C H:ILE75 4.8 60.6 1.0 CB H:ILE75 4.9 61.0 1.0 CD H:ARG78 5.0 57.1 1.0 C N:ALA101 5.0 26.9 1.0

Bromine binding site 9 out of 14 in the Crystal Structure of Human Clpp in Complex with ZG36


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Crystal Structure of Human Clpp in Complex with ZG36 within 5.0Å range: probe atom residue distance (Å) B Occ I:Br301 b:54.1 occ:1.00 BR I:OSR301 0.0 54.1 1.0 C25 I:OSR301 1.9 48.9 1.0 C24 I:OSR301 2.8 48.1 1.0 C26 I:OSR301 2.8 47.6 1.0 CG I:ARG78 3.5 59.7 1.0 O I:ILE75 3.6 73.0 1.0 CB I:ARG78 3.8 59.2 1.0 CB H:PHE105 3.9 32.9 1.0 CG I:LEU79 3.9 53.1 1.0 N I:LEU79 3.9 53.9 1.0 O H:ALA101 4.0 27.5 1.0 CD1 I:ILE75 4.0 72.3 1.0 C23 I:OSR301 4.1 46.6 1.0 CD2 I:LEU79 4.1 52.9 1.0 C27 I:OSR301 4.1 45.8 1.0 C I:ARG78 4.2 55.7 1.0 CA I:LEU79 4.4 52.8 1.0 CG1 I:ILE75 4.4 72.8 1.0 CA H:PHE105 4.5 32.5 1.0 CD1 H:PHE105 4.5 34.7 1.0 C I:ILE75 4.5 73.4 1.0 CG H:PHE105 4.6 33.9 1.0 C22 I:OSR301 4.7 45.0 1.0 CA I:ARG78 4.7 58.6 1.0 CB I:LEU79 4.7 52.8 1.0 O I:ARG78 4.7 52.7 1.0 CA I:ILE75 4.7 73.8 1.0 N H:PHE105 4.7 31.0 1.0 C H:ALA101 4.7 26.6 1.0 CD I:ARG78 4.9 60.4 1.0 CB H:ALA101 5.0 25.7 1.0 CD1 I:LEU79 5.0 53.6 1.0

Bromine binding site 10 out of 14 in the Crystal Structure of Human Clpp in Complex with ZG36


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Crystal Structure of Human Clpp in Complex with ZG36 within 5.0Å range: probe atom residue distance (Å) B Occ J:Br301 b:66.7 occ:1.00 BR J:OSR301 0.0 66.7 1.0 C25 J:OSR301 1.9 61.3 1.0 C24 J:OSR301 2.8 60.5 1.0 C26 J:OSR301 2.8 60.7 1.0 CG J:ARG78 3.5 66.5 1.0 CD1 J:ILE75 3.5 70.3 1.0 O J:ILE75 3.6 71.3 1.0 CB I:PHE105 3.8 42.9 1.0 CB J:ARG78 3.8 64.6 1.0 O I:ALA101 4.0 34.8 1.0 N J:LEU79 4.0 59.1 1.0 CG J:LEU79 4.1 57.9 1.0 CG1 J:ILE75 4.1 71.0 1.0 C23 J:OSR301 4.1 59.0 1.0 C27 J:OSR301 4.1 59.0 1.0 C J:ARG78 4.2 60.5 1.0 CD1 I:PHE105 4.3 45.0 1.0 CD2 J:LEU79 4.4 57.7 1.0 CG I:PHE105 4.4 44.5 1.0 CA J:LEU79 4.5 58.3 1.0 CA I:PHE105 4.5 41.9 1.0 C J:ILE75 4.5 71.2 1.0 CA J:ILE75 4.6 71.8 1.0 O J:ARG78 4.7 59.1 1.0 CA J:ARG78 4.7 62.9 1.0 C22 J:OSR301 4.7 57.5 1.0 N I:PHE105 4.7 41.2 1.0 C I:ALA101 4.8 33.8 1.0 CB J:LEU79 4.8 58.5 1.0 CD J:ARG78 5.0 67.9 1.0

R.Zhang, P.Wang, B.Wei, L.Chen, X.Song, Y.Pan, J.Li, J.Gan, T.Zhang, C.G.Yang. Assessment of the Structure-Activity Relationship and Antileukemic Activity of Diacylpyramide Compounds As Human Clpp Agonists. Eur.J.Med.Chem. V. 258 15577 2023.
ISSN: ISSN 0223-5234
PubMed: 37352796
DOI: 10.1016/J.EJMECH.2023.115577