Chlorine in PDB 6t85: Urocanate Reductase in Complex with Adp

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

The structure of Urocanate Reductase in Complex with Adp, PDB code: 6t85 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)	63.19 / 1.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.839, 95.762, 63.2, 90, 91.04, 90
R / Rfree (%)	10.8 / 13

The binding sites of Chlorine atom in the Urocanate Reductase in Complex with Adp (pdb code 6t85). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Urocanate Reductase in Complex with Adp, PDB code: 6t85:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Urocanate Reductase in Complex with Adp


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 Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:9.2 occ:1.00 HE A:ARG411 2.6 11.1 1.0 H A:GLY246 2.7 10.4 1.0 HH22 A:ARG390 2.7 11.2 1.0 O A:HOH766 3.1 8.9 1.0 HE1 A:PHE391 3.1 11.9 1.0 O A:HOH958 3.2 9.1 1.0 O A:HOH859 3.2 15.7 1.0 HD1 A:PHE245 3.2 12.5 1.0 HG3 A:ARG411 3.3 10.4 1.0 HB3 A:PHE245 3.4 10.8 1.0 HZ A:PHE391 3.4 12.2 1.0 NH2 A:ARG390 3.4 9.3 1.0 NE A:ARG411 3.5 9.3 1.0 N A:GLY246 3.5 8.7 1.0 HE2 A:TYR373 3.5 12.4 1.0 HH12 A:ARG390 3.6 10.7 1.0 HG2 A:ARG411 3.6 10.4 1.0 HA3 A:GLY246 3.7 10.9 1.0 HA3 A:GLY562 3.7 10.0 1.0 H A:GLY562 3.7 10.2 1.0 CE1 A:PHE391 3.7 9.9 1.0 HH21 A:ARG411 3.8 14.6 1.0 CG A:ARG411 3.8 8.7 1.0 CZ A:PHE391 3.9 10.2 1.0 HH21 A:ARG390 3.9 11.2 1.0 CD1 A:PHE245 4.0 10.4 1.0 CA A:GLY246 4.1 9.1 1.0 HH A:TYR373 4.1 11.9 1.0 NH1 A:ARG390 4.1 8.9 1.0 CB A:PHE245 4.2 8.9 1.0 CD A:ARG411 4.2 8.3 1.0 CZ A:ARG390 4.2 8.4 1.0 HA A:PHE245 4.2 10.6 1.0 CZ A:ARG411 4.4 10.0 1.0 NH2 A:ARG411 4.4 12.2 1.0 N A:GLY562 4.4 8.5 1.0 CE2 A:TYR373 4.4 10.4 1.0 CA A:GLY562 4.4 8.3 1.0 C A:PHE245 4.5 8.5 1.0 CA A:PHE245 4.6 8.8 1.0 CG A:PHE245 4.6 8.7 1.0 HD2 A:ARG411 4.6 10.0 1.0 O A:GLY246 4.8 9.3 1.0 HA2 A:GLY562 4.8 10.0 1.0 HA2 A:GLY246 4.9 10.9 1.0 HH11 A:ARG390 4.9 10.7 1.0 CD1 A:PHE391 4.9 10.0 1.0 OH A:TYR373 4.9 9.9 1.0 C A:GLY246 4.9 8.9 1.0 HB2 A:PHE245 5.0 10.8 1.0 HD3 A:ARG411 5.0 10.0 1.0

Chlorine binding site 2 out of 5 in the Urocanate Reductase in Complex with Adp


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 Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:10.8 occ:1.00 HO2 A:GOL607 2.3 9.3 0.6 HH11 A:ARG560 2.4 13.2 0.4 HH12 A:ARG411 2.4 14.0 1.0 HH11 A:ARG560 2.5 15.0 0.6 HH22 A:ARG411 2.7 14.6 1.0 O A:HOH1026 3.1 12.2 1.0 O A:HOH1089 3.1 10.4 1.0 HD3 A:ARG560 3.1 15.9 0.6 O2 A:GOL607 3.1 7.8 0.6 HD3 A:ARG560 3.2 11.1 0.4 NH1 A:ARG560 3.2 11.0 0.4 HD2 A:ARG560 3.2 15.9 0.6 NH1 A:ARG411 3.2 11.7 1.0 HD2 A:ARG560 3.3 11.1 0.4 NH1 A:ARG560 3.3 12.5 0.6 O A:HOH805 3.4 28.5 0.4 HH12 A:ARG560 3.5 13.2 0.4 NH2 A:ARG411 3.5 12.2 1.0 O A:HOH963 3.6 15.0 1.0 CD A:ARG560 3.6 13.3 0.6 H2 A:GOL607 3.6 10.5 0.6 CD A:ARG560 3.7 9.2 0.4 HH12 A:ARG560 3.7 15.0 0.6 CE1 A:HIS521 3.7 9.4 1.0 NE2 A:HIS521 3.7 10.4 1.0 HE1 A:HIS521 3.8 11.3 1.0 CZ A:ARG411 3.8 10.0 1.0 HH11 A:ARG411 3.8 14.0 1.0 HB3 A:ALA565 3.9 16.3 1.0 C2 A:GOL607 3.9 8.8 0.6 H32 A:GOL607 4.1 11.0 0.6 O A:HOH989 4.1 29.0 0.4 HB2 A:ALA565 4.1 16.3 1.0 O A:HOH770 4.1 8.4 0.6 HA2 A:GLY562 4.1 10.0 1.0 ND1 A:HIS521 4.2 9.9 1.0 CD2 A:HIS521 4.2 9.1 1.0 CZ A:ARG560 4.2 9.3 0.4 HH21 A:ARG411 4.2 14.6 1.0 O A:HOH1291 4.3 13.7 1.0 CZ A:ARG560 4.3 11.5 0.6 NE A:ARG560 4.4 9.3 0.4 NE A:ARG560 4.4 14.1 0.6 O A:HOH887 4.4 11.8 1.0 CG A:HIS521 4.5 8.9 1.0 CB A:ALA565 4.5 13.6 1.0 H A:GLY563 4.5 10.6 1.0 HG2 A:ARG560 4.6 13.7 0.6 C3 A:GOL607 4.6 9.1 0.6 HD1 A:HIS521 4.6 11.9 1.0 HD2 A:HIS521 4.6 10.9 1.0 H A:ALA565 4.6 11.3 1.0 HG3 A:ARG560 4.7 12.2 0.4 CG A:ARG560 4.7 11.4 0.6 O A:HOH1144 4.8 31.1 0.4 CG A:ARG560 4.9 10.2 0.4 HD21 A:ASN170 5.0 11.4 1.0

Chlorine binding site 3 out of 5 in the Urocanate Reductase in Complex with Adp


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 Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl604 b:17.3 occ:0.71 H A:GLU447 2.4 12.6 1.0 H A:GLY446 2.6 15.0 1.0 HA A:HIS444 2.8 11.7 1.0 O A:HOH896 2.9 13.2 1.0 O A:HOH1128 2.9 41.5 1.0 HG3 A:GLU447 2.9 14.2 1.0 O A:HOH1241 3.0 39.1 1.0 HA3 A:GLY446 3.1 15.2 1.0 HB3 A:HIS444 3.1 11.9 1.0 N A:GLU447 3.1 10.5 1.0 N A:GLY446 3.2 12.5 1.0 C A:HIS444 3.4 9.8 1.0 CA A:HIS444 3.4 9.7 1.0 CA A:GLY446 3.5 12.6 1.0 O A:HIS444 3.7 9.8 1.0 CB A:HIS444 3.7 9.9 1.0 C A:GLY446 3.8 11.5 1.0 N A:GLN445 3.8 11.5 1.0 CG A:GLU447 3.8 11.9 1.0 HB2 A:GLU447 3.8 12.7 1.0 H A:GLN445 4.0 13.8 1.0 CB A:GLU447 4.1 10.5 1.0 C A:GLN445 4.2 11.7 1.0 CA A:GLU447 4.2 10.2 1.0 O A:HOH1382 4.3 14.9 1.0 HG2 A:GLU447 4.4 14.2 1.0 ND1 A:HIS444 4.4 9.6 1.0 HA2 A:GLY446 4.4 15.2 1.0 O A:HOH1471 4.4 35.5 1.0 O A:HOH1415 4.4 42.1 1.0 HB2 A:HIS444 4.5 11.9 1.0 O A:HOH1035 4.5 20.6 0.5 CG A:HIS444 4.5 9.3 1.0 CA A:GLN445 4.6 12.4 1.0 HA A:GLU447 4.7 12.2 1.0 O A:HOH722 4.7 16.4 1.0 CD A:GLU447 4.7 11.4 1.0 O A:MET443 4.8 12.8 1.0 N A:HIS444 4.8 10.1 1.0 H A:LEU448 4.8 11.6 1.0 O A:HOH1253 4.8 16.5 1.0 O A:HOH1383 4.9 42.5 1.0 O A:GLY446 5.0 12.0 1.0 OE2 A:GLU447 5.0 13.1 1.0

Chlorine binding site 4 out of 5 in the Urocanate Reductase in Complex with Adp


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 Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl605 b:31.3 occ:0.71 H A:GLY368 2.2 11.6 1.0 O A:HOH1339 2.6 50.0 1.0 HA A:ASN366 2.9 11.3 1.0 N A:GLY368 3.0 9.6 1.0 HA3 A:GLY368 3.3 13.7 1.0 H A:MET367 3.3 10.6 1.0 C A:ASN366 3.4 9.1 1.0 N A:MET367 3.4 8.8 1.0 O A:HOH1257 3.5 40.8 1.0 CA A:ASN366 3.6 9.4 1.0 CA A:GLY368 3.6 11.4 1.0 H A:TYR369 3.8 10.7 1.0 H A:ASN366 3.9 12.2 1.0 O A:ASN366 3.9 9.7 1.0 O A:HOH1117 4.0 26.9 1.0 C A:MET367 4.0 9.5 1.0 N A:ASN366 4.1 10.1 1.0 O A:HOH1161 4.2 16.4 1.0 N A:TYR369 4.2 8.9 1.0 CE2 A:TYR369 4.2 17.9 1.0 CD2 A:TYR369 4.2 15.1 1.0 HE2 A:TYR369 4.3 21.4 1.0 HD2 A:TYR369 4.3 18.1 1.0 CA A:MET367 4.3 9.4 1.0 C A:GLY368 4.3 10.7 1.0 O A:HOH935 4.4 29.4 1.0 HA2 A:GLY368 4.4 13.7 1.0 HB2 A:MET367 4.5 11.4 1.0 O A:HOH1224 4.6 44.6 1.0 CZ A:TYR369 4.7 17.5 1.0 CG A:TYR369 4.8 13.2 1.0 CB A:ASN366 4.8 10.8 1.0 HB3 A:ASN366 4.9 13.0 1.0 OD1 A:ASN366 4.9 16.1 1.0

Chlorine binding site 5 out of 5 in the Urocanate Reductase in Complex with Adp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Urocanate Reductase in Complex with Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl606 b:29.6 occ:0.75 H A:LYS195 2.2 17.1 1.0 O A:HOH1310 2.8 48.3 1.0 HA A:SER194 2.9 17.5 1.0 HG3 A:LYS195 3.0 20.2 1.0 N A:LYS195 3.0 14.2 1.0 HB2 A:SER194 3.2 19.5 1.0 O A:HOH1107 3.2 18.7 0.6 HB2 A:LYS195 3.3 17.1 1.0 CA A:SER194 3.6 14.6 1.0 HE2 A:LYS195 3.7 27.6 1.0 CG A:LYS195 3.8 16.8 1.0 OE2 A:GLU196 3.8 21.1 0.4 C A:SER194 3.8 13.3 1.0 CB A:SER194 3.8 16.2 1.0 CB A:LYS195 3.8 14.3 1.0 CA A:LYS195 4.0 13.7 1.0 HE3 A:LYS195 4.2 27.6 1.0 H A:GLU196 4.2 15.8 0.6 H A:GLU196 4.2 15.8 0.4 HB3 A:SER194 4.2 19.5 1.0 CE A:LYS195 4.3 23.0 1.0 HG2 A:LYS195 4.4 20.2 1.0 O A:HOH956 4.5 24.4 1.0 CD A:LYS195 4.6 18.7 1.0 HA A:LYS195 4.7 16.4 1.0 CD A:GLU196 4.7 21.1 0.4 HB3 A:LYS195 4.8 17.1 1.0 O A:ASP193 4.8 17.0 1.0 O A:HOH1194 4.9 43.8 1.0 N A:GLU196 4.9 13.2 1.0 O A:HOH889 4.9 36.8 1.0 N A:SER194 4.9 14.6 1.0 OE1 A:GLU196 4.9 24.1 0.4 HD3 A:LYS195 5.0 22.4 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.