Chlorine in PDB 8tsx: Pseudomonas Fluorescens G150T Isocyanide Hydratase at 100 K

The structure of Pseudomonas Fluorescens G150T Isocyanide Hydratase at 100 K, PDB code: 8tsx was solved by M.A.Wilson, N.Smith, M.Dasgupta, C.Dolamore, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.87 / 1.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.563, 58.648, 68.869, 90, 110.92, 90
R / Rfree (%)	14.2 / 16.8

The binding sites of Chlorine atom in the Pseudomonas Fluorescens G150T Isocyanide Hydratase at 100 K (pdb code 8tsx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Pseudomonas Fluorescens G150T Isocyanide Hydratase at 100 K, PDB code: 8tsx:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Pseudomonas Fluorescens G150T Isocyanide Hydratase at 100 K


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pseudomonas Fluorescens G150T Isocyanide Hydratase at 100 K within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:17.3 occ:0.82 H A:VAL44 2.4 11.8 1.0 O A:HOH533 3.0 32.7 1.0 HA A:VAL43 3.0 12.0 1.0 HG23 A:VAL44 3.1 15.8 1.0 HG3 A:PRO11 3.1 19.6 1.0 HB3 A:PRO11 3.1 16.5 1.0 N A:VAL44 3.2 9.8 1.0 HB A:VAL44 3.3 13.0 1.0 HG13 A:VAL43 3.7 13.6 1.0 HA A:PRO11 3.8 13.6 1.0 CG2 A:VAL44 3.8 13.2 1.0 CB A:PRO11 3.9 13.7 1.0 CB A:VAL44 3.9 10.8 1.0 CG A:PRO11 3.9 16.4 1.0 CA A:VAL43 3.9 10.0 1.0 C A:VAL43 4.0 10.4 1.0 CA A:VAL44 4.1 9.9 1.0 HG21 A:VAL44 4.2 15.8 1.0 HG2 A:PRO11 4.3 19.6 1.0 CA A:PRO11 4.4 11.3 1.0 O A:VAL44 4.5 10.1 1.0 O A:PRO42 4.5 14.0 1.0 CG1 A:VAL43 4.5 11.3 1.0 HG22 A:VAL44 4.6 15.8 1.0 HG12 A:VAL43 4.7 13.6 1.0 HB2 A:PRO11 4.7 16.5 1.0 CB A:VAL43 4.8 10.2 1.0 O A:HOH573 4.8 42.9 0.9 C A:VAL44 4.8 9.3 1.0 HG22 A:VAL43 4.8 14.3 1.0 N A:VAL43 4.8 11.2 1.0 HA A:VAL44 4.9 11.8 1.0

Chlorine binding site 2 out of 5 in the Pseudomonas Fluorescens G150T Isocyanide Hydratase at 100 K


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pseudomonas Fluorescens G150T Isocyanide Hydratase at 100 K within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:23.9 occ:1.00 H A:ASN188 2.2 16.3 1.0 HE21 B:GLN173 2.4 21.2 1.0 HB3 A:PHE187 3.0 16.9 1.0 HD1 A:PHE187 3.1 19.6 1.0 O A:HOH497 3.1 30.9 1.0 N A:ASN188 3.1 13.6 1.0 NE2 B:GLN173 3.2 17.6 1.0 HA A:PHE187 3.4 15.4 1.0 HB3 A:ASN188 3.4 22.2 1.0 HE22 B:GLN173 3.5 21.2 1.0 HG2 B:GLN173 3.7 16.6 1.0 CB A:PHE187 3.8 14.0 1.0 CA A:PHE187 3.9 12.8 1.0 CA A:ASN188 3.9 14.8 1.0 CD1 A:PHE187 3.9 16.3 1.0 HB2 A:ALA189 4.0 16.4 1.0 C A:PHE187 4.0 12.8 1.0 CB A:ASN188 4.0 18.5 1.0 C A:ASN188 4.1 14.2 1.0 HB2 A:ASN188 4.2 22.2 1.0 CD B:GLN173 4.3 15.9 1.0 N A:ALA189 4.3 12.6 1.0 CG A:PHE187 4.4 15.2 1.0 H A:ALA189 4.4 15.2 1.0 CG B:GLN173 4.4 13.8 1.0 HD3 A:PRO196 4.5 19.5 0.7 O B:HOH541 4.5 33.7 1.0 HD3 A:PRO196 4.6 19.1 0.3 HB2 A:PHE187 4.6 16.9 1.0 O A:ASN188 4.6 16.6 1.0 CB A:ALA189 4.8 13.7 1.0 HG3 B:GLN173 4.8 16.6 1.0 HA A:ASN188 4.8 17.7 1.0 O A:HOH545 4.9 47.0 1.0 HB3 A:ALA189 5.0 16.4 1.0

Chlorine binding site 3 out of 5 in the Pseudomonas Fluorescens G150T Isocyanide Hydratase at 100 K


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Pseudomonas Fluorescens G150T Isocyanide Hydratase at 100 K within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:24.4 occ:1.00 H B:ASN188 2.2 17.4 1.0 HE21 A:GLN173 2.4 22.2 1.0 O B:HOH512 3.0 32.2 1.0 HB3 B:PHE187 3.1 17.9 1.0 HD1 B:PHE187 3.1 21.5 1.0 N B:ASN188 3.1 14.5 1.0 NE2 A:GLN173 3.2 18.5 1.0 HA B:PHE187 3.4 16.6 1.0 HB3 B:ASN188 3.5 22.1 1.0 HE22 A:GLN173 3.6 22.2 1.0 HG2 A:GLN173 3.6 17.3 1.0 CB B:PHE187 3.8 14.9 1.0 CA B:PHE187 3.9 13.8 1.0 CA B:ASN188 3.9 15.3 1.0 CD1 B:PHE187 3.9 17.9 1.0 HB2 B:ALA189 4.0 18.0 1.0 C B:PHE187 4.0 13.6 1.0 CB B:ASN188 4.1 18.4 1.0 C B:ASN188 4.1 14.6 1.0 HB2 B:ASN188 4.2 22.1 1.0 CD A:GLN173 4.3 16.7 1.0 N B:ALA189 4.3 12.9 1.0 CG A:GLN173 4.4 14.4 1.0 CG B:PHE187 4.4 15.6 1.0 H B:ALA189 4.4 15.5 1.0 HD3 B:PRO196 4.5 19.8 1.0 O B:ASN188 4.6 17.0 1.0 HB2 B:PHE187 4.6 17.9 1.0 HG3 A:GLN173 4.7 17.3 1.0 O B:HOH557 4.8 37.5 1.0 CB B:ALA189 4.8 15.0 1.0 O A:HOH528 4.8 35.4 1.0 HA B:ASN188 4.8 18.4 1.0 HB3 B:ALA189 5.0 18.0 1.0

Chlorine binding site 4 out of 5 in the Pseudomonas Fluorescens G150T Isocyanide Hydratase at 100 K


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Pseudomonas Fluorescens G150T Isocyanide Hydratase at 100 K within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:20.4 occ:0.76 HH21 A:ARG139 2.2 34.1 0.6 H A:THR153 2.3 14.8 0.5 HG1 A:THR153 2.3 19.3 0.5 HG1 A:THR153 2.4 14.6 0.6 HA3 A:GLY151 2.7 13.2 0.5 H B:ALA182 2.7 16.4 0.5 HH21 A:ARG139 2.7 28.3 0.4 HD1 B:TYR181 2.8 15.8 0.5 HA B:TYR181 2.8 15.1 0.5 HE A:ARG139 2.9 29.2 0.6 OG1 A:THR153 2.9 12.2 0.6 HA B:TYR181 2.9 13.8 0.5 N B:ALA182 3.1 12.5 0.5 OG1 A:THR153 3.1 16.1 0.5 NH2 A:ARG139 3.1 28.4 0.6 HA3 A:GLY151 3.1 15.5 0.6 H A:THR153 3.1 11.6 0.6 N A:THR153 3.1 12.4 0.5 HE A:ARG139 3.3 26.6 0.4 H A:ILE152 3.3 14.1 0.5 CA A:GLY151 3.4 11.0 0.5 N B:ALA182 3.4 13.6 0.5 N A:ILE152 3.4 11.7 0.5 C A:GLY151 3.4 11.0 0.5 HA B:PRO183 3.5 18.6 0.5 HD1 B:TYR181 3.5 12.9 0.5 C B:ALA182 3.5 15.3 0.5 H A:ALA154 3.5 18.0 0.5 NH2 A:ARG139 3.5 23.6 0.4 HA B:PRO183 3.5 19.1 0.5 NE A:ARG139 3.6 24.4 0.6 HA2 A:GLY151 3.6 13.2 0.5 HH22 A:ARG139 3.6 34.1 0.6 O B:ALA182 3.7 16.7 0.5 O B:GLU180 3.7 11.9 0.5 N B:PRO183 3.7 14.7 0.5 CD1 B:TYR181 3.7 13.2 0.5 O B:GLU180 3.7 11.5 0.5 CA B:TYR181 3.7 12.5 0.5 CA B:TYR181 3.8 11.5 0.5 CZ A:ARG139 3.8 26.4 0.6 HG23 A:THR153 3.8 16.7 0.5 HD3 B:PRO183 3.8 18.2 0.5 CA A:THR153 3.8 12.2 0.5 N A:THR153 3.8 9.6 0.6 O B:HOH471 3.9 19.0 1.0 C B:TYR181 3.9 11.5 0.5 CA B:ALA182 3.9 14.2 0.5 CB A:THR153 3.9 14.3 0.5 N A:ALA154 3.9 14.9 0.5 CA A:GLY151 3.9 12.9 0.6 HG13 A:ILE152 4.0 15.7 0.5 NE A:ARG139 4.0 22.1 0.4 C B:ALA182 4.0 14.6 0.5 O A:HOH404 4.0 21.7 0.4 C B:TYR181 4.0 12.5 0.5 HH22 A:ARG139 4.0 28.3 0.4 CB A:THR153 4.1 11.0 0.6 CA B:PRO183 4.1 15.4 0.5 N B:PRO183 4.1 15.0 0.5 CD1 B:TYR181 4.1 10.8 0.5 C A:ILE152 4.1 12.3 0.5 O A:GLY151 4.1 11.2 0.5 HG3 B:PRO183 4.1 20.3 0.5 H A:ALA154 4.1 11.6 0.6 C A:THR153 4.1 10.4 0.6 N A:ALA154 4.1 9.7 0.6 CA A:THR153 4.2 10.0 0.6 C A:THR153 4.2 15.1 0.5 C A:GLY151 4.2 9.7 0.6 HD3 B:PRO183 4.2 18.6 0.5 CD B:PRO183 4.2 15.1 0.5 CA B:PRO183 4.2 15.9 0.5 CZ A:ARG139 4.2 22.8 0.4 HA2 A:GLY151 4.2 15.5 0.6 HE1 B:TYR181 4.3 15.5 0.5 CA A:ILE152 4.3 11.8 0.5 HB3 B:PRO183 4.3 19.6 0.5 O B:ALA182 4.3 16.3 0.5 O A:THR150 4.3 16.5 0.5 HG12 A:ILE152 4.3 15.7 0.5 HA A:ALA154 4.3 12.8 0.6 O A:THR150 4.4 17.1 0.6 CG2 A:THR153 4.4 13.9 0.5 CA B:ALA182 4.4 14.8 0.5 H A:ILE152 4.4 12.0 0.6 N A:ILE152 4.5 10.0 0.6 CE1 B:TYR181 4.5 12.9 0.5 HB3 B:ALA182 4.5 18.6 0.5 C B:GLU180 4.5 10.9 0.5 CG1 A:ILE152 4.6 13.1 0.5 C B:GLU180 4.6 10.3 0.5 CG B:PRO183 4.6 16.9 0.5 CB B:TYR181 4.6 11.9 0.5 HA B:ALA182 4.6 17.0 0.5 HG22 A:ILE152 4.6 13.0 0.6 CG B:TYR181 4.6 12.5 0.5 N B:TYR181 4.6 11.9 0.5 HB2 A:ALA154 4.6 17.1 0.5 N A:GLY151 4.6 10.5 0.5 O A:GLY151 4.6 10.0 0.6 N B:TYR181 4.7 11.3 0.5 HB A:THR153 4.7 13.3 0.6 O A:THR153 4.7 9.9 0.6 CD B:PRO183 4.7 15.5 0.5 HB2 B:TYR181 4.7 14.3 0.5 HG23 A:THR153 4.7 15.1 0.6 HE1 B:TYR181 4.7 15.9 0.5 HA A:THR153 4.7 14.7 0.5 CB B:TYR181 4.7 12.2 0.5 CG B:TYR181 4.8 11.0 0.5 CA A:ALA154 4.8 10.7 0.6 CE1 B:TYR181 4.8 13.2 0.5 HB A:THR153 4.8 17.1 0.5 CB B:PRO183 4.8 16.3 0.5 CB B:ALA182 4.8 15.5 0.5 HG21 A:THR153 4.8 16.7 0.5 HB2 A:ALA154 4.9 15.3 0.6 CD A:ARG139 4.9 20.7 0.6 CB B:PRO183 4.9 17.6 0.5 HB3 B:ALA182 4.9 17.6 0.5 HD2 A:ARG139 4.9 24.9 0.6 CA A:ALA154 4.9 15.4 0.5 C A:THR150 4.9 11.2 0.5 HA A:ALA154 4.9 18.5 0.5 HB2 B:TYR181 4.9 14.7 0.5 CG2 A:THR153 5.0 12.6 0.6 HB3 B:PRO183 5.0 21.2 0.5 HA A:ILE152 5.0 14.2 0.5

Chlorine binding site 5 out of 5 in the Pseudomonas Fluorescens G150T Isocyanide Hydratase at 100 K


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Pseudomonas Fluorescens G150T Isocyanide Hydratase at 100 K within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:25.4 occ:1.00 H B:THR153 2.2 17.6 0.5 H A:ALA182 2.3 14.2 0.4 HH21 B:ARG139 2.3 34.5 0.6 HG1 B:THR153 2.3 21.0 0.5 HH21 B:ARG139 2.4 29.9 0.4 HG1 B:THR153 2.4 12.8 0.5 H A:ALA182 2.5 22.1 0.6 HA3 B:GLY151 2.6 16.0 0.5 HA A:TYR181 2.8 19.3 0.6 HD1 A:TYR181 2.9 19.2 0.6 HA A:TYR181 2.9 14.6 0.4 OG1 B:THR153 2.9 10.7 0.5 H B:THR153 3.0 9.8 0.5 HE B:ARG139 3.1 27.8 0.4 HA3 B:GLY151 3.1 13.7 0.5 N B:THR153 3.1 14.7 0.5 N A:ALA182 3.1 11.8 0.4 OG1 B:THR153 3.1 17.5 0.5 H B:ILE152 3.1 16.2 0.5 HE B:ARG139 3.1 31.8 0.6 NH2 B:ARG139 3.1 28.7 0.6 NH2 B:ARG139 3.2 24.9 0.4 N A:ALA182 3.3 18.4 0.6 N B:ILE152 3.3 13.5 0.5 CA B:GLY151 3.3 13.3 0.5 C B:GLY151 3.4 13.5 0.5 HA A:PRO183 3.5 23.3 0.6 HD1 A:TYR181 3.5 11.5 0.4 H B:ALA154 3.5 20.9 0.5 HA2 B:GLY151 3.6 16.0 0.5 C A:ALA182 3.6 13.5 0.4 HA A:PRO183 3.6 18.6 0.4 HH22 B:ARG139 3.7 34.5 0.6 O A:GLU180 3.7 12.1 1.0 CA A:TYR181 3.7 16.1 0.6 CD1 A:TYR181 3.7 15.9 0.6 CA A:TYR181 3.8 12.1 0.4 NE B:ARG139 3.8 23.2 0.4 O A:ALA182 3.8 14.9 0.4 HH22 B:ARG139 3.8 29.9 0.4 HG23 B:THR153 3.8 20.4 0.5 N B:THR153 3.8 8.2 0.5 NE B:ARG139 3.8 26.4 0.6 N A:PRO183 3.8 14.0 0.4 CA B:THR153 3.8 16.1 0.5 HG13 B:ILE152 3.9 18.9 0.5 HD3 A:PRO183 3.9 17.4 0.4 O A:HOH473 3.9 19.3 1.0 C A:ALA182 3.9 18.9 0.6 C A:TYR181 3.9 11.5 0.4 CB B:THR153 3.9 16.6 0.5 CZ B:ARG139 3.9 27.5 0.6 CA B:GLY151 3.9 11.4 0.5 N B:ALA154 3.9 17.4 0.5 C A:TYR181 4.0 16.8 0.6 N A:PRO183 4.0 19.1 0.6 CA A:ALA182 4.0 12.9 0.4 CZ B:ARG139 4.0 23.6 0.4 C B:ILE152 4.0 13.4 0.5 O B:GLY151 4.1 12.7 0.5 CB B:THR153 4.1 9.4 0.5 HG3 A:PRO183 4.1 17.7 0.4 H B:ALA154 4.1 10.9 0.5 C B:THR153 4.1 8.5 0.5 N B:ALA154 4.1 9.1 0.5 CD1 A:TYR181 4.1 9.6 0.4 CA A:PRO183 4.1 19.4 0.6 CA B:THR153 4.1 8.9 0.5 C B:GLY151 4.2 8.4 0.5 O B:HOH413 4.2 17.7 0.4 C B:THR153 4.2 17.2 0.5 CA B:ILE152 4.2 12.9 0.5 O A:ALA182 4.2 20.6 0.6 HG12 B:ILE152 4.2 18.9 0.5 CA A:ALA182 4.2 19.5 0.6 CA A:PRO183 4.2 15.5 0.4 HD3 A:PRO183 4.3 22.6 0.6 O B:THR150 4.3 15.5 0.5 CD A:PRO183 4.3 14.5 0.4 HA2 B:GLY151 4.3 13.7 0.5 H B:ILE152 4.3 10.7 0.5 HA B:ALA154 4.3 12.1 0.5 O B:THR150 4.3 17.9 0.5 HE1 A:TYR181 4.4 19.8 0.6 CG2 B:THR153 4.4 17.0 0.5 HB3 A:PRO183 4.4 23.5 0.6 N B:ILE152 4.4 8.9 0.5 HB2 B:ALA154 4.4 23.0 0.5 CG1 B:ILE152 4.5 15.8 0.5 CE1 A:TYR181 4.5 16.5 0.6 C A:GLU180 4.5 12.3 1.0 HB3 A:ALA182 4.6 15.8 0.4 CB A:TYR181 4.6 16.4 0.6 N B:GLY151 4.6 13.2 0.5 HG22 B:ILE152 4.6 11.4 0.5 N A:TYR181 4.6 14.0 0.6 CG A:TYR181 4.6 15.1 0.6 CG A:PRO183 4.6 14.8 0.4 N A:TYR181 4.6 12.0 0.4 O B:GLY151 4.6 8.3 0.5 HB2 A:TYR181 4.7 19.7 0.6 HB3 A:ALA182 4.7 22.9 0.6 O B:THR153 4.7 8.9 0.5 CD A:PRO183 4.7 18.8 0.6 HA A:ALA182 4.7 15.5 0.4 HB B:THR153 4.7 11.3 0.5 HG23 B:THR153 4.7 12.7 0.5 CB A:TYR181 4.7 10.9 0.4 HA B:THR153 4.7 19.3 0.5 CG A:TYR181 4.8 10.5 0.4 CA B:ALA154 4.8 10.0 0.5 HG21 B:THR153 4.8 20.4 0.5 HB B:THR153 4.8 19.9 0.5 HE1 A:TYR181 4.8 13.3 0.4 CB A:PRO183 4.8 19.6 0.6 CE1 A:TYR181 4.8 11.1 0.4 HB2 B:ALA154 4.9 17.2 0.5 HB2 A:TYR181 4.9 13.1 0.4 CB A:ALA182 4.9 13.2 0.4 HA B:ALA154 4.9 21.7 0.5 C B:THR150 4.9 13.3 0.5 HA B:ILE152 4.9 15.5 0.5 CA B:ALA154 4.9 18.0 0.5 HA A:ALA182 4.9 23.4 0.6 C B:ILE152 5.0 7.9 0.5 CG2 B:THR153 5.0 10.6 0.5 CB A:PRO183 5.0 16.6 0.4

N.Smith, M.Dasgupta, D.C.Wych, C.Dolamore, R.G.Sierra, S.Lisova, D.Marchany-Rivera, A.E.Cohen, S.Boutet, M.S.Hunter, C.Kupitz, F.Poitevin, F.R.Moss, A.S.Brewster, N.K.Sauter, I.D.Young, A.M.Wolff, V.K.Tiwari, N.Kumar, D.B.Berkowitz, R.G.Hadt, M.C.Thompson, A.H.Follmer, M.E.Wall, M.A.Wilson. Changes in An Enzyme Ensemble During Catalysis Observed By High Resolution Xfel Crystallography. Biorxiv 2023.
ISSN: ISSN 2692-8205
PubMed: 37645800
DOI: 10.1101/2023.08.15.553460