Chlorine in PDB 8b7r: Bacterial Chalcone Isomerase with Taxifolin Chalcone

All present enzymatic activity of Bacterial Chalcone Isomerase with Taxifolin Chalcone:
5.5.1.6;

The structure of Bacterial Chalcone Isomerase with Taxifolin Chalcone, PDB code: 8b7r was solved by W.Hinrichs, G.J.Palm, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.29 / 2.15
Space group	I 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	173.823, 193.154, 205.288, 90, 90, 90
R / Rfree (%)	16.3 / 19

The structure of Bacterial Chalcone Isomerase with Taxifolin Chalcone also contains other interesting chemical elements:

Potassium

(K)

3 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 26;

Binding sites:

The binding sites of Chlorine atom in the Bacterial Chalcone Isomerase with Taxifolin Chalcone (pdb code 8b7r). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 26 binding sites of Chlorine where determined in the Bacterial Chalcone Isomerase with Taxifolin Chalcone, PDB code: 8b7r:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 26 in the Bacterial Chalcone Isomerase with Taxifolin Chalcone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Bacterial Chalcone Isomerase with Taxifolin Chalcone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:61.5 occ:1.00 O A:HOH512 3.5 39.6 1.0 N A:ASP247 3.6 50.4 1.0 CB A:GLN246 4.0 45.0 1.0 CA A:GLN246 4.1 45.5 1.0 CG A:ASP247 4.2 74.2 1.0 OD1 A:ASP247 4.2 72.6 1.0 CB A:ASP247 4.3 64.0 1.0 C A:GLN246 4.4 48.5 1.0 CA A:ASP247 4.5 55.2 1.0 O A:HOH681 4.7 43.8 1.0 OD2 A:ASP247 4.7 82.8 1.0

Chlorine binding site 2 out of 26 in the Bacterial Chalcone Isomerase with Taxifolin Chalcone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Bacterial Chalcone Isomerase with Taxifolin Chalcone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:59.3 occ:1.00 O A:HOH450 3.2 48.2 1.0 N A:GLU171 3.4 57.4 1.0 CA A:PRO170 3.9 50.4 1.0 CB A:PRO170 3.9 51.2 1.0 NE2 A:GLN245 3.9 45.7 1.0 CB A:GLU171 4.0 71.2 1.0 O A:HOH570 4.2 54.8 1.0 C A:PRO170 4.2 50.1 1.0 CG A:GLU171 4.2 84.7 1.0 CA A:GLU171 4.3 60.6 1.0 ND2 A:ASN257 4.6 38.8 1.0 OD1 A:ASN257 4.7 43.3 1.0

Chlorine binding site 3 out of 26 in the Bacterial Chalcone Isomerase with Taxifolin Chalcone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Bacterial Chalcone Isomerase with Taxifolin Chalcone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:69.3 occ:1.00 N A:GLU19 3.4 40.9 1.0 O B:HOH635 3.5 48.5 1.0 O A:HOH606 3.7 41.0 1.0 OG A:SER18 3.9 44.6 1.0 CA A:SER18 4.0 39.5 1.0 CB A:GLU19 4.2 38.6 1.0 C A:SER18 4.2 39.7 1.0 CB A:SER18 4.2 41.3 1.0 CA A:GLU19 4.4 37.4 1.0 CG A:GLU19 4.5 39.7 1.0 N A:ASP20 5.0 34.3 1.0

Chlorine binding site 4 out of 26 in the Bacterial Chalcone Isomerase with Taxifolin Chalcone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Bacterial Chalcone Isomerase with Taxifolin Chalcone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:83.7 occ:1.00 NH1 E:ARG276 2.9 73.9 1.0 NH1 C:ARG276 2.9 79.2 1.0 NH2 A:ARG276 3.4 93.9 1.0 NH1 A:ARG276 3.9 84.1 1.0 CZ E:ARG276 4.1 70.5 1.0 CZ A:ARG276 4.1 82.6 1.0 CZ C:ARG276 4.3 73.3 1.0 NH2 E:ARG276 4.4 70.0 1.0 O B:ALA273 4.7 39.7 1.0 CA B:ALA273 4.7 38.7 1.0 O D:ALA273 4.8 44.8 1.0 CA D:ALA273 4.9 38.3 1.0 NH2 C:ARG276 4.9 74.6 1.0 O F:ALA273 4.9 42.3 1.0 O B:LEU272 4.9 41.8 1.0 CA F:ALA273 4.9 36.7 1.0

Chlorine binding site 5 out of 26 in the Bacterial Chalcone Isomerase with Taxifolin Chalcone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Bacterial Chalcone Isomerase with Taxifolin Chalcone within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:62.6 occ:1.00 O B:HOH711 2.9 42.3 1.0 O B:HOH414 3.1 32.3 1.0 N B:GLU239 3.3 47.7 1.0 CB B:GLU239 3.6 64.2 1.0 CD2 B:LEU238 3.8 43.0 1.0 CD B:LYS185 3.9 54.2 1.0 CA B:LEU238 4.0 43.9 1.0 CA B:GLU239 4.1 52.5 1.0 O B:HOH630 4.1 42.0 1.0 C B:LEU238 4.1 45.9 1.0 CE B:LYS185 4.2 61.4 1.0 CG B:LYS185 4.2 50.0 1.0 O B:HOH676 4.3 49.3 1.0 O B:GLU239 4.4 45.7 1.0 CB B:LYS185 4.5 47.0 1.0 CB B:LEU238 4.5 42.4 1.0 O B:HOH620 4.7 55.8 1.0 C B:GLU239 4.8 47.7 1.0 CG B:LEU238 4.8 42.0 1.0 CG B:GLU239 4.8 78.5 1.0 O B:ALA237 4.9 42.5 1.0 OE2 B:GLU239 4.9 87.8 1.0

Chlorine binding site 6 out of 26 in the Bacterial Chalcone Isomerase with Taxifolin Chalcone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Bacterial Chalcone Isomerase with Taxifolin Chalcone within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:62.3 occ:1.00 N B:ASP247 3.4 44.1 1.0 O B:HOH435 3.7 37.0 1.0 CG B:ASP247 3.7 63.6 1.0 OD2 B:ASP247 3.9 76.2 1.0 OD1 B:ASP247 3.9 62.2 1.0 CB B:ASP247 4.0 54.4 1.0 CB B:GLN246 4.0 41.8 1.0 CA B:GLN246 4.1 41.1 1.0 C B:GLN246 4.2 41.5 1.0 CA B:ASP247 4.3 47.6 1.0 O B:HOH600 4.9 40.2 1.0 O B:HOH636 5.0 48.8 1.0 O B:HOH695 5.0 40.7 1.0

Chlorine binding site 7 out of 26 in the Bacterial Chalcone Isomerase with Taxifolin Chalcone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Bacterial Chalcone Isomerase with Taxifolin Chalcone within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl304 b:75.4 occ:1.00 O B:HOH639 3.2 57.5 1.0 O B:HOH512 3.4 34.5 1.0 O B:HOH699 3.6 50.1 1.0 N A:ALA159 3.7 36.0 1.0 CG B:LYS24 3.7 40.4 1.0 CA A:GLY158 4.0 37.5 1.0 CD B:ARG27 4.1 34.9 1.0 CB A:ALA159 4.1 37.0 1.0 CE B:LYS24 4.3 47.5 1.0 C A:GLY158 4.4 37.7 1.0 NE B:ARG27 4.4 34.4 1.0 CD B:LYS24 4.4 42.8 1.0 CB B:LYS24 4.5 37.0 1.0 CA A:ALA159 4.5 37.3 1.0 CA B:LYS24 4.7 34.7 1.0 O B:HOH656 4.9 47.9 1.0 O A:HOH504 5.0 43.9 1.0

Chlorine binding site 8 out of 26 in the Bacterial Chalcone Isomerase with Taxifolin Chalcone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Bacterial Chalcone Isomerase with Taxifolin Chalcone within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl305 b:68.7 occ:1.00 O B:HOH619 3.0 47.0 1.0 O B:HOH465 3.2 45.2 1.0 N B:GLU171 3.4 53.2 1.0 NE2 B:GLN245 3.9 44.4 1.0 CA B:PRO170 3.9 43.2 1.0 CB B:PRO170 3.9 44.2 1.0 CB B:GLU171 4.1 69.9 1.0 C B:PRO170 4.2 45.9 1.0 O B:HOH638 4.2 41.5 1.0 CG B:GLU171 4.2 82.1 1.0 CA B:GLU171 4.3 57.6 1.0 ND2 B:ASN257 4.5 35.8 1.0 OD1 B:ASN257 4.6 38.6 1.0

Chlorine binding site 9 out of 26 in the Bacterial Chalcone Isomerase with Taxifolin Chalcone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Bacterial Chalcone Isomerase with Taxifolin Chalcone within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl306 b:66.3 occ:1.00 N B:GLU19 3.3 37.4 1.0 O B:HOH652 3.3 44.2 1.0 OG B:SER18 3.8 44.5 1.0 CA B:SER18 3.8 39.6 1.0 CB B:GLU19 4.0 39.9 1.0 C B:SER18 4.1 39.0 1.0 CB B:SER18 4.2 42.8 1.0 CA B:GLU19 4.2 38.5 1.0 CG B:GLU19 4.3 40.6 1.0 O B:HOH478 4.8 33.9 1.0 N B:ASP20 4.9 37.0 1.0 O B:VAL17 5.0 38.2 1.0

Chlorine binding site 10 out of 26 in the Bacterial Chalcone Isomerase with Taxifolin Chalcone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Bacterial Chalcone Isomerase with Taxifolin Chalcone within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl307 b:69.3 occ:1.00 N B:ASP2 3.4 54.5 1.0 CG B:ASP2 3.9 49.5 1.0 CB B:ALA1 3.9 53.6 1.0 CB B:ASP2 3.9 47.2 1.0 CA B:ALA1 4.0 56.1 1.0 OD2 B:ASP2 4.1 48.1 1.0 C B:ALA1 4.3 56.2 1.0 CA B:ASP2 4.3 50.6 1.0 OD1 B:ASP2 4.3 45.8 1.0

G.J.Palm, M.Thomsen, L.Berndt, W.Hinrichs. Structural Basis For (2 R ,3 R )-Taxifolin Binding and Reaction Products to the Bacterial Chalcone Isomerase of Eubacterium Ramulus . Molecules V. 27 2022.
ISSN: ESSN 1420-3049
PubMed: 36432010
DOI: 10.3390/MOLECULES27227909