Chlorine in PDB 6t86: Urocanate Reductase in Complex with Fad

All present enzymatic activity of Urocanate Reductase in Complex with Fad:
1.3.99.33;

The structure of Urocanate Reductase in Complex with Fad, PDB code: 6t86 was solved by R.Venskutonyte, K.Lindkvist-Petersson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.13 / 2.56
Space group	P 6 2 2
Cell size a, b, c (Å), α, β, γ (°)	159.786, 159.786, 75.491, 90, 90, 120
R / Rfree (%)	17.5 / 23.2

The structure of Urocanate Reductase in Complex with Fad also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Urocanate Reductase in Complex with Fad (pdb code 6t86). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Urocanate Reductase in Complex with Fad, PDB code: 6t86:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Urocanate Reductase in Complex with Fad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Urocanate Reductase in Complex with Fad within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl605 b:55.8 occ:1.00 N A:THR132 4.2 33.7 1.0 O A:GLU130 4.5 45.8 1.0 CB A:THR132 4.5 30.1 1.0 OG1 A:THR132 4.7 37.4 1.0 CA A:TYR131 4.8 35.1 1.0 O A:THR132 4.9 33.4 1.0 C A:TYR131 4.9 35.1 1.0 CA A:THR132 4.9 27.8 1.0

Chlorine binding site 2 out of 3 in the Urocanate Reductase in Complex with Fad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Urocanate Reductase in Complex with Fad within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl606 b:54.8 occ:1.00 O A:HOH837 3.0 32.6 1.0 N A:ASN366 3.2 37.1 1.0 O A:HOH869 3.3 41.4 1.0 CG A:LYS365 3.7 48.6 1.0 CA A:LYS365 4.0 39.1 1.0 CA A:ASN366 4.0 34.7 1.0 C A:LYS365 4.1 38.6 1.0 CB A:LYS365 4.4 41.8 1.0 OD1 A:ASN366 4.4 36.0 1.0 N A:MET367 4.8 36.5 1.0 CD A:LYS365 4.9 52.6 1.0 NZ A:LYS365 4.9 55.0 1.0 CE A:LYS365 4.9 53.5 1.0 O A:ALA364 4.9 41.6 1.0 CG A:ASN366 4.9 32.1 1.0 C A:ASN366 5.0 34.2 1.0

Chlorine binding site 3 out of 3 in the Urocanate Reductase in Complex with Fad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Urocanate Reductase in Complex with Fad within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl607 b:57.8 occ:1.00 O A:HOH776 2.8 31.1 1.0 OE2 A:GLU150 3.4 35.0 1.0 NE1 A:TRP228 3.5 25.7 1.0 CD1 A:TRP228 4.0 24.6 1.0 CD A:GLU150 4.1 32.7 1.0 OE1 A:GLU150 4.2 33.8 1.0 CB A:ALA153 4.3 30.3 1.0 CZ A:TYR232 4.3 29.2 1.0 CE1 A:TYR232 4.3 29.1 1.0 NH2 A:ARG574 4.4 26.0 1.0 CE2 A:TYR232 4.4 26.4 1.0 CD1 A:TYR232 4.4 29.6 1.0 CD2 A:TYR232 4.4 26.8 1.0 CG A:TYR232 4.4 28.2 1.0 CE2 A:TRP228 4.7 26.4 1.0 OH A:TYR232 4.9 35.1 1.0

R.Venskutonyte, A.Koh, M.T.Khan, F.Backhed, K.Lindkvist-Petersson. Urocanate Reductase: Structural Characterization of A Microbial Enzyme Producing Imidazole Propionate To Be Published.