Chlorine in PDB 6t88: Urocanate Reductase in Complex with Imidazole Propionate

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

The structure of Urocanate Reductase in Complex with Imidazole Propionate, PDB code: 6t88 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)	45.25 / 1.40
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	123.834, 123.834, 66.294, 90, 90, 120
R / Rfree (%)	11.6 / 14.6

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

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Urocanate Reductase in Complex with Imidazole Propionate (pdb code 6t88). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Urocanate Reductase in Complex with Imidazole Propionate, PDB code: 6t88:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Urocanate Reductase in Complex with Imidazole Propionate


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 Imidazole Propionate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl610 b:28.1 occ:0.70 HZ3 A:LYS251 2.0 45.5 1.0 H A:LEU242 2.2 18.0 1.0 HA A:GLN241 2.7 19.5 1.0 O A:HOH833 2.8 44.4 1.0 HE1 A:MET189 2.8 22.1 1.0 NZ A:LYS251 2.9 38.0 1.0 N A:LEU242 3.1 15.0 1.0 O A:HOH1131 3.1 40.1 1.0 HZ2 A:LYS251 3.1 45.5 1.0 O A:LEU242 3.2 19.4 1.0 HZ1 A:LYS251 3.2 45.5 1.0 HE3 A:MET189 3.3 22.1 1.0 CA A:GLN241 3.5 16.2 1.0 CE A:MET189 3.5 18.4 1.0 HB3 A:GLN241 3.6 22.9 1.0 HD3 A:LYS251 3.7 30.5 1.0 C A:GLN241 3.8 16.0 1.0 CE A:LYS251 3.9 34.6 1.0 CB A:GLN241 4.0 19.1 1.0 HE2 A:LYS251 4.0 41.5 1.0 C A:LEU242 4.0 17.0 1.0 CA A:LEU242 4.1 15.5 1.0 HE2 A:MET189 4.1 22.1 1.0 HG2 A:GLN241 4.1 25.7 1.0 HB2 A:LEU242 4.1 19.9 1.0 O A:HOH1172 4.3 43.5 1.0 CD A:LYS251 4.3 25.4 1.0 O A:ASP240 4.3 17.7 1.0 HD2 A:LYS251 4.6 30.5 1.0 N A:GLN241 4.6 14.5 1.0 CG A:GLN241 4.6 21.4 1.0 CB A:LEU242 4.7 16.6 1.0 SD A:MET189 4.7 17.8 1.0 HE3 A:LYS251 4.7 41.5 1.0 HB2 A:GLN241 4.8 22.9 1.0 HA A:LEU242 4.9 18.6 1.0 C A:ASP240 4.9 15.7 1.0

Chlorine binding site 2 out of 4 in the Urocanate Reductase in Complex with Imidazole Propionate


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 Imidazole Propionate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl611 b:17.5 occ:0.48 O A:HOH1031 1.5 17.8 0.5 O A:HOH760 1.6 28.9 0.5 HE A:ARG410 1.8 28.3 0.5 HH11 A:ARG410 2.3 28.4 0.5 NE A:ARG410 2.6 23.6 0.5 H A:ARG411 2.7 18.0 0.5 H A:ARG411 2.7 18.0 0.5 O A:HOH1183 2.8 37.2 0.6 O A:HOH1062 2.9 20.1 1.0 NH1 A:ARG410 3.0 23.6 0.5 HA3 A:GLY246 3.0 23.3 1.0 HB3 A:ARG410 3.1 21.6 0.5 O A:HOH704 3.1 23.2 0.5 O A:HOH704 3.1 14.8 0.5 HB3 A:ARG410 3.2 19.2 0.5 CZ A:ARG410 3.2 25.3 0.5 HG2 A:ARG410 3.4 22.4 0.5 N A:ARG411 3.5 15.0 1.0 HB3 A:ARG411 3.5 20.1 1.0 HA A:ARG410 3.6 18.0 0.5 HA A:ARG410 3.6 19.4 0.5 C A:GLY246 3.6 18.4 1.0 HB2 A:ARG411 3.7 20.1 1.0 HD21 A:ASN559 3.7 35.3 1.0 O A:GLY246 3.7 17.5 1.0 CA A:GLY246 3.7 19.4 1.0 HH12 A:ARG410 3.7 28.4 0.5 HD2 A:ARG410 3.7 27.6 0.5 CD A:ARG410 3.7 23.0 0.5 HD22 A:LEU561 3.8 18.7 1.0 CB A:ARG410 3.8 16.0 0.5 CB A:ARG410 3.9 18.0 0.5 CB A:ARG411 4.0 16.7 1.0 HH11 A:ARG411 4.0 31.4 1.0 HH12 A:ARG411 4.0 31.4 1.0 CG A:ARG410 4.0 18.6 0.5 CA A:ARG410 4.0 15.0 0.5 CA A:ARG410 4.1 16.1 0.5 NH1 A:ARG411 4.1 26.2 1.0 H A:ASP412 4.2 17.8 0.5 H A:ASP412 4.2 17.0 0.5 N A:GLY247 4.2 19.4 1.0 C A:ARG410 4.2 14.8 0.5 C A:ARG410 4.2 15.6 0.5 CA A:ARG411 4.4 14.8 1.0 HD23 A:LEU561 4.4 18.7 1.0 HA2 A:GLY246 4.4 23.3 1.0 CG A:ARG410 4.4 20.9 0.5 HA3 A:GLY247 4.4 22.5 1.0 HD2 A:ARG410 4.4 25.4 0.5 CD2 A:LEU561 4.5 15.6 1.0 HD3 A:ARG410 4.5 27.6 0.5 NH2 A:ARG410 4.5 27.3 0.5 H A:GLY246 4.5 20.6 1.0 H A:GLY247 4.5 23.3 1.0 ND2 A:ASN559 4.5 29.4 1.0 N A:GLY246 4.6 17.1 1.0 HG3 A:ARG410 4.6 25.1 0.5 HB2 A:ARG410 4.6 21.6 0.5 HA A:LEU561 4.6 15.2 1.0 HD21 A:LEU561 4.7 18.7 1.0 HB2 A:ARG410 4.7 19.2 0.5 O A:HOH1139 4.8 56.6 1.0 CL A:CL612 4.8 21.9 0.6 CD A:ARG410 4.8 21.1 0.5 CA A:GLY247 4.8 18.8 1.0 O3 A:GOL614 4.8 30.1 0.4 HG3 A:ARG410 4.8 22.4 0.5 HO3 A:GOL614 4.8 36.1 0.4 HD22 A:ASN559 4.9 35.3 1.0 N A:ASP412 4.9 14.8 0.5 N A:ASP412 4.9 14.2 0.5 CZ A:ARG411 4.9 26.4 1.0 HH21 A:ARG410 4.9 32.8 0.5 H A:GLY562 4.9 13.2 1.0

Chlorine binding site 3 out of 4 in the Urocanate Reductase in Complex with Imidazole Propionate


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 Imidazole Propionate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl612 b:21.9 occ:0.61 CL A:CL612 0.0 21.9 0.6 HO3 A:GOL614 1.2 36.1 0.4 O3 A:GOL614 1.7 30.1 0.4 CL A:CL612 1.8 33.4 0.4 HO3 A:GOL614 2.2 29.5 0.6 H A:GLY246 2.7 20.6 1.0 C3 A:GOL614 2.8 30.2 0.4 O A:HOH704 2.9 23.2 0.5 HD1 A:PHE245 2.9 19.6 1.0 HB2 A:ARG411 2.9 20.1 1.0 O3 A:GOL614 3.1 24.6 0.6 HB3 A:PHE245 3.1 19.1 1.0 H31 A:GOL614 3.1 36.3 0.4 H32 A:GOL614 3.1 36.3 0.4 O A:HOH704 3.2 14.8 0.5 HA3 A:GLY562 3.4 12.1 1.0 N A:GLY246 3.5 17.1 1.0 H31 A:GOL614 3.5 29.8 0.6 O A:HOH760 3.5 28.9 0.5 H2 A:GOL614 3.6 27.7 0.6 HD3 A:ARG411 3.6 24.4 1.0 CD1 A:PHE245 3.7 16.3 1.0 H A:GLY562 3.7 13.2 1.0 C3 A:GOL614 3.7 24.9 0.6 CB A:ARG411 3.9 16.7 1.0 CB A:PHE245 3.9 15.9 1.0 HA3 A:GLY246 3.9 23.3 1.0 HA A:PHE245 4.0 18.0 1.0 HG3 A:ARG411 4.0 21.2 1.0 H2 A:GOL614 4.0 35.0 0.4 C2 A:GOL614 4.0 29.2 0.4 C2 A:GOL614 4.1 23.1 0.6 O A:HOH1018 4.2 34.2 1.0 CG A:PHE245 4.2 15.1 1.0 HH11 A:ARG411 4.2 31.4 1.0 CA A:GLY562 4.2 10.1 1.0 CG A:ARG411 4.3 17.7 1.0 CA A:GLY246 4.3 19.4 1.0 CA A:PHE245 4.3 15.0 1.0 HB3 A:ARG411 4.3 20.1 1.0 CD A:ARG411 4.3 20.4 1.0 N A:GLY562 4.3 11.0 1.0 HE1 A:TYR373 4.3 17.3 1.0 H A:ARG411 4.4 18.0 0.5 H A:ARG411 4.4 18.0 0.5 C A:PHE245 4.4 16.9 1.0 HAB A:MWQ608 4.6 15.9 1.0 HA2 A:GLY562 4.6 12.1 1.0 H32 A:GOL614 4.6 29.8 0.6 HH22 A:ARG390 4.6 23.8 1.0 HB2 A:PHE245 4.7 19.1 1.0 CE1 A:PHE245 4.7 15.2 1.0 HD2 A:ARG411 4.7 24.4 1.0 HO2 A:GOL614 4.8 33.9 0.4 CL A:CL611 4.8 17.5 0.5 HE1 A:PHE245 4.8 18.3 1.0 HA A:ARG411 4.8 17.8 1.0 CA A:ARG411 4.8 14.8 1.0 O2 A:GOL614 4.8 28.3 0.4 N A:ARG411 4.9 15.0 1.0 H11 A:GOL614 4.9 35.9 0.4 O A:GLY246 4.9 17.5 1.0

Chlorine binding site 4 out of 4 in the Urocanate Reductase in Complex with Imidazole Propionate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Urocanate Reductase in Complex with Imidazole Propionate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl612 b:33.4 occ:0.39 CL A:CL612 0.0 33.4 0.4 CL A:CL612 1.8 21.9 0.6 O A:HOH1018 2.5 34.2 1.0 HO3 A:GOL614 2.9 36.1 0.4 HD3 A:ARG411 2.9 24.4 1.0 HA3 A:GLY562 3.1 12.1 1.0 HE1 A:TYR373 3.2 17.3 1.0 HAB A:MWQ608 3.2 15.9 1.0 HD1 A:PHE245 3.2 19.6 1.0 HO3 A:GOL614 3.3 29.5 0.6 O3 A:GOL614 3.3 30.1 0.4 O A:HOH704 3.4 23.2 0.5 HB2 A:ARG411 3.5 20.1 1.0 CD A:ARG411 3.6 20.4 1.0 HG3 A:ARG411 3.7 21.2 1.0 HA2 A:GLY562 3.7 12.1 1.0 HD2 A:ARG411 3.7 24.4 1.0 CA A:GLY562 3.7 10.1 1.0 H A:GLY562 3.8 13.2 1.0 CD1 A:PHE245 3.8 16.3 1.0 O A:HOH1032 3.9 36.9 1.0 HB3 A:PHE245 3.9 19.1 1.0 HD1 A:TYR373 3.9 17.0 1.0 HH11 A:ARG411 3.9 31.4 1.0 CE1 A:TYR373 4.0 14.4 1.0 HAD A:MWQ608 4.0 15.9 1.0 CG A:ARG411 4.0 17.7 1.0 O3 A:GOL614 4.1 24.6 0.6 CAC A:MWQ608 4.1 13.3 1.0 N A:GLY562 4.1 11.0 1.0 O A:HOH704 4.2 14.8 0.5 CB A:ARG411 4.2 16.7 1.0 C3 A:GOL614 4.2 30.2 0.4 H32 A:GOL614 4.3 36.3 0.4 HE1 A:PHE245 4.4 18.3 1.0 H A:GLY246 4.4 20.6 1.0 CD1 A:TYR373 4.4 14.2 1.0 CAI A:MWQ608 4.4 12.3 1.0 CE1 A:PHE245 4.4 15.2 1.0 H31 A:GOL614 4.5 36.3 0.4 CG A:PHE245 4.6 15.1 1.0 CAD A:MWQ608 4.6 13.3 1.0 HB3 A:ARG411 4.6 20.1 1.0 OAB A:MWQ608 4.7 12.6 1.0 CB A:PHE245 4.7 15.9 1.0 HAC A:MWQ608 4.8 15.9 1.0 NH1 A:ARG411 4.8 26.2 1.0 HH A:TYR373 4.8 20.6 1.0 O A:HOH760 4.9 28.9 0.5 H31 A:GOL614 4.9 29.8 0.6 NE A:ARG411 4.9 23.9 1.0 OAA A:MWQ608 4.9 11.5 1.0 HG2 A:ARG411 5.0 21.2 1.0 HH22 A:ARG390 5.0 23.8 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.