Chlorine in PDB 6w45: Crystal Structure of HAO1 in Complex with Biaryl Acid Inhibitor - Compound 3

All present enzymatic activity of Crystal Structure of HAO1 in Complex with Biaryl Acid Inhibitor - Compound 3:
1.1.3.15;

The structure of Crystal Structure of HAO1 in Complex with Biaryl Acid Inhibitor - Compound 3, PDB code: 6w45 was solved by A.D.Ferguson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.30 / 1.70
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	97.27, 97.27, 80.458, 90, 90, 90
R / Rfree (%)	14.7 / 18.6

The structure of Crystal Structure of HAO1 in Complex with Biaryl Acid Inhibitor - Compound 3 also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of HAO1 in Complex with Biaryl Acid Inhibitor - Compound 3 (pdb code 6w45). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of HAO1 in Complex with Biaryl Acid Inhibitor - Compound 3, PDB code: 6w45:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of HAO1 in Complex with Biaryl Acid Inhibitor - Compound 3


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 HAO1 in Complex with Biaryl Acid Inhibitor - Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:38.2 occ:1.00 CL1 A:SLG401 0.0 38.2 1.0 C21 A:SLG401 1.7 31.1 1.0 C20 A:SLG401 2.7 32.9 1.0 C22 A:SLG401 2.7 29.8 1.0 O A:SER22 3.4 29.9 1.0 C A:SER22 3.5 32.8 1.0 OG A:SER22 3.7 37.3 1.0 N A:ILE23 3.7 27.3 1.0 CB A:SER22 3.8 37.0 1.0 O A:HOH526 3.8 39.1 1.0 CA A:ILE23 3.9 26.7 1.0 C19 A:SLG401 4.0 33.3 1.0 C23 A:SLG401 4.0 27.7 1.0 CG1 A:ILE23 4.0 30.7 1.0 CB A:TYR26 4.2 24.4 1.0 CA A:SER22 4.2 34.5 1.0 C18 A:SLG401 4.5 28.0 1.0 CB A:ILE23 4.6 28.3 1.0 CG A:TYR26 4.9 22.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of HAO1 in Complex with Biaryl Acid Inhibitor - Compound 3


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 HAO1 in Complex with Biaryl Acid Inhibitor - Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:26.7 occ:1.00 CL A:SLG401 0.0 26.7 1.0 C13 A:SLG401 1.7 25.1 1.0 C14 A:SLG401 2.7 26.9 1.0 C11 A:SLG401 2.7 23.3 1.0 O1 A:SLG401 3.1 26.3 1.0 C12 A:SLG401 3.1 23.7 1.0 NE1 A:TRP110 3.3 32.5 1.0 OH A:TYR132 3.7 24.2 1.0 CD1 A:LEU164 3.8 39.2 1.0 CD2 A:LEU164 3.8 44.2 1.0 CE2 A:TYR132 3.9 21.8 1.0 CZ A:TYR132 3.9 22.2 1.0 CD1 A:TRP110 3.9 33.3 1.0 C8 A:SLG401 4.0 26.4 1.0 C10 A:SLG401 4.0 23.6 1.0 CG1 A:VAL209 4.1 45.1 1.0 CE2 A:TRP110 4.1 33.6 1.0 O A:SLG401 4.1 24.4 1.0 CG2 A:THR161 4.3 21.5 1.0 CD1 A:ILE213 4.3 38.0 1.0 CG A:LEU164 4.4 39.8 1.0 C9 A:SLG401 4.5 24.8 1.0 CZ2 A:TRP110 4.5 35.9 1.0 CG1 A:ILE213 4.5 38.0 1.0 CE1 A:TYR132 4.8 23.5 1.0 CD2 A:TYR132 4.8 23.1 1.0 CG A:TRP110 5.0 30.4 1.0

A.D.Ferguson, A.D.Ferguson. N/A N/A.
ISSN: ISSN 0022-2623
DOI: 10.1021/ACS.JMEDCHEM.0C02271