Chlorine in PDB 4omj: Crystal Structure of Spf Bound to 2,3-Oxidosqualene

The structure of Crystal Structure of Spf Bound to 2,3-Oxidosqualene, PDB code: 4omj was solved by M.Christen, M.J.Marcaida, C.Lamprakis, M.Cascella, A.Stocker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.89 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	71.880, 73.800, 94.450, 90.00, 96.29, 90.00
R / Rfree (%)	15.4 / 17.9

The binding sites of Chlorine atom in the Crystal Structure of Spf Bound to 2,3-Oxidosqualene (pdb code 4omj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Crystal Structure of Spf Bound to 2,3-Oxidosqualene, PDB code: 4omj:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in the Crystal Structure of Spf Bound to 2,3-Oxidosqualene


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 Spf Bound to 2,3-Oxidosqualene within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:58.2 occ:1.00 O A:HOH874 2.7 54.5 1.0 HH12 A:ARG188 2.9 46.6 0.5 HH22 A:ARG188 2.9 45.2 0.5 O A:HOH835 3.1 48.0 1.0 HE2 A:HIS231 3.1 27.0 1.0 HH12 A:ARG188 3.2 57.3 0.5 NH1 A:ARG188 3.7 38.8 0.5 NH2 A:ARG188 3.7 37.6 0.5 HE1 A:MET218 3.8 52.5 0.5 NE2 A:HIS231 3.9 22.5 1.0 NH1 A:ARG188 3.9 47.8 0.5 HH11 A:ARG188 4.0 46.6 0.5 HE1 A:HIS231 4.1 21.9 1.0 HH22 A:ARG188 4.1 56.1 0.5 CZ A:ARG188 4.3 34.8 0.5 HH21 A:ARG188 4.3 45.2 0.5 CE1 A:HIS231 4.4 18.3 1.0 O A:HOH850 4.6 51.5 1.0 CE A:MET218 4.6 43.7 0.5 HH11 A:ARG188 4.6 57.3 0.5 CZ A:ARG188 4.7 43.1 0.5 NH2 A:ARG188 4.7 46.7 0.5 HE3 A:MET218 4.9 52.5 0.5

Chlorine binding site 2 out of 9 in the Crystal Structure of Spf Bound to 2,3-Oxidosqualene


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 Spf Bound to 2,3-Oxidosqualene within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:60.6 occ:1.00 HZ1 A:LYS165 2.3 40.8 1.0 HZ2 B:LYS206 2.7 29.2 1.0 HH22 B:ARG214 3.0 37.5 0.6 NZ A:LYS165 3.1 34.0 1.0 O A:HOH853 3.2 48.1 1.0 HD3 B:LYS206 3.3 23.4 1.0 O B:HOH706 3.3 44.9 1.0 NZ B:LYS206 3.5 24.4 1.0 HZ2 A:LYS165 3.6 40.8 1.0 HZ3 A:LYS165 3.6 40.8 1.0 HZ1 B:LYS206 3.6 29.2 1.0 NH2 B:ARG214 3.7 31.2 0.6 HE3 A:LYS165 3.7 45.2 1.0 HE2 A:LYS165 3.7 45.2 1.0 CE A:LYS165 3.8 37.7 1.0 HH12 B:ARG214 3.9 27.0 0.6 CD B:LYS206 4.0 19.5 1.0 HH21 B:ARG214 4.1 37.5 0.6 HZ3 B:LYS206 4.1 29.2 1.0 HD2 B:LYS206 4.1 23.4 1.0 CE B:LYS206 4.3 23.3 1.0 NH1 B:ARG214 4.4 22.5 0.6 HE2 B:LYS206 4.5 27.9 1.0 CZ B:ARG214 4.5 20.1 0.6 OD1 B:ASN203 4.7 19.4 1.0 O A:HOH817 4.9 42.2 1.0 O A:HOH772 4.9 41.6 1.0

Chlorine binding site 3 out of 9 in the Crystal Structure of Spf Bound to 2,3-Oxidosqualene


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Spf Bound to 2,3-Oxidosqualene within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:67.3 occ:1.00 HH22 A:ARG214 2.1 62.0 1.0 HZ3 B:LYS165 2.5 39.6 1.0 NH2 A:ARG214 2.9 51.7 1.0 HZ2 A:LYS206 2.9 33.2 1.0 HH21 A:ARG214 3.2 62.0 1.0 O B:HOH879 3.4 53.0 1.0 NZ B:LYS165 3.4 33.0 1.0 O A:HOH749 3.4 44.5 1.0 HD3 A:LYS206 3.5 23.7 1.0 HZ1 B:LYS165 3.7 39.6 1.0 NZ A:LYS206 3.8 27.7 1.0 HH12 A:ARG214 3.8 61.6 1.0 HE3 B:LYS165 3.8 45.4 1.0 HZ1 A:LYS206 3.9 33.2 1.0 HZ2 B:LYS165 3.9 39.6 1.0 CZ A:ARG214 4.0 39.8 1.0 CE B:LYS165 4.0 37.8 1.0 HE2 B:LYS165 4.1 45.4 1.0 CD A:LYS206 4.2 19.7 1.0 HD2 A:LYS206 4.3 23.7 1.0 NH1 A:ARG214 4.3 51.3 1.0 HZ3 A:LYS206 4.3 33.2 1.0 CE A:LYS206 4.4 26.7 1.0 O A:HOH934 4.5 40.9 1.0 HE2 A:LYS206 4.6 32.0 1.0 O A:HOH842 4.8 38.9 1.0 OD1 A:ASN203 4.9 20.2 1.0

Chlorine binding site 4 out of 9 in the Crystal Structure of Spf Bound to 2,3-Oxidosqualene


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Spf Bound to 2,3-Oxidosqualene within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:51.7 occ:1.00 H A:ARG266 2.4 17.1 1.0 O A:HOH740 2.6 49.8 1.0 HA A:PRO265 3.0 17.9 1.0 HG2 A:ARG266 3.1 46.5 0.5 HG3 A:ARG266 3.1 46.5 0.5 N A:ARG266 3.3 14.3 1.0 NH1 A:ARG266 3.4 50.0 0.5 HB2 A:ARG266 3.4 28.6 0.5 HB2 A:ARG266 3.5 28.6 0.5 CZ A:ARG266 3.5 45.0 0.5 HH12 A:ARG266 3.5 60.0 0.5 HB3 A:PRO265 3.6 19.0 1.0 HH11 A:ARG266 3.6 60.0 0.5 O A:HOH724 3.7 35.1 1.0 CA A:PRO265 3.8 14.9 1.0 CG A:ARG266 3.8 38.8 0.5 NH2 A:ARG266 3.8 54.0 0.5 CG A:ARG266 3.9 38.7 0.5 HH22 A:ARG266 3.9 64.8 0.5 NE A:ARG266 4.0 47.0 0.5 HG3 A:ARG266 4.0 46.5 0.5 CB A:ARG266 4.0 23.8 0.5 CB A:ARG266 4.0 23.9 0.5 O A:HOH898 4.0 49.6 1.0 C A:PRO265 4.0 15.6 1.0 CB A:PRO265 4.2 15.8 1.0 HH21 A:ARG266 4.2 64.8 0.5 CA A:ARG266 4.2 15.8 0.5 CA A:ARG266 4.2 15.8 0.5 HE A:ARG266 4.4 56.4 0.5 CD A:ARG266 4.4 41.7 0.5 H A:LYS267 4.5 17.4 1.0 HG2 A:ARG266 4.6 46.5 0.5 O A:HOH889 4.7 48.9 1.0 HD3 A:ARG266 4.7 50.0 0.5 HB2 A:PRO265 4.8 19.0 1.0 HA A:ARG266 4.9 19.0 0.5 HB3 A:ARG266 4.9 28.6 0.5 HB3 A:ARG266 4.9 28.6 0.5 HG3 A:PRO265 4.9 21.6 1.0 O A:HOH602 4.9 32.5 1.0

Chlorine binding site 5 out of 9 in the Crystal Structure of Spf Bound to 2,3-Oxidosqualene


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Spf Bound to 2,3-Oxidosqualene within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl308 b:36.5 occ:1.00 H B:LYS165 2.2 15.6 1.0 HD21 A:ASN203 2.3 26.4 1.0 O A:HOH683 2.8 38.2 1.0 HA B:TRP164 2.9 15.4 1.0 HD1 B:TRP164 3.0 24.7 1.0 N B:LYS165 3.0 13.0 1.0 ND2 A:ASN203 3.1 22.0 1.0 O B:HOH806 3.1 31.7 1.0 HB2 B:LYS165 3.2 21.0 1.0 HD22 A:ASN203 3.2 26.4 1.0 HB3 B:LYS165 3.5 21.0 1.0 CB B:LYS165 3.7 17.5 1.0 CD1 B:TRP164 3.7 20.6 1.0 CA B:TRP164 3.8 12.9 1.0 C B:TRP164 3.9 12.5 1.0 CA B:LYS165 3.9 13.4 1.0 O A:HOH841 4.1 40.2 1.0 HD3 B:PRO166 4.1 15.7 1.0 O A:HOH749 4.1 44.5 1.0 CG A:ASN203 4.2 17.7 1.0 HE2 B:LYS165 4.3 45.4 1.0 HD2 B:PRO166 4.4 15.7 1.0 HA B:LYS165 4.4 16.1 1.0 O B:LEU163 4.4 14.5 1.0 CG B:TRP164 4.4 13.8 1.0 NE1 B:TRP164 4.5 20.5 1.0 CB B:TRP164 4.6 13.5 1.0 HE1 B:TRP164 4.6 24.6 1.0 OD1 A:ASN203 4.6 20.2 1.0 O B:HOH583 4.6 29.4 1.0 CD B:PRO166 4.7 13.1 1.0 O B:HOH612 4.8 28.0 1.0 N B:TRP164 4.8 12.6 1.0 O A:HOH491 4.9 21.9 1.0 HB2 B:TRP164 4.9 16.2 1.0 HB3 A:PRO199 4.9 20.5 1.0

Chlorine binding site 6 out of 9 in the Crystal Structure of Spf Bound to 2,3-Oxidosqualene


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Spf Bound to 2,3-Oxidosqualene within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl309 b:55.8 occ:1.00 O A:HOH888 2.8 45.9 1.0 OE2 A:GLU78 2.9 16.7 1.0 HH A:TYR268 3.2 17.0 1.0 O A:HOH547 3.6 24.6 1.0 OH A:TYR268 3.6 14.2 1.0 HG3 A:GLN82 3.6 17.8 1.0 CD A:GLU78 3.7 15.9 1.0 HG3 A:GLU78 4.0 16.1 1.0 HG2 A:GLU78 4.1 16.1 1.0 CG A:GLU78 4.2 13.4 1.0 O A:HOH465 4.2 21.1 1.0 O A:HOH682 4.3 42.6 1.0 HZ1 A:LYS267 4.3 23.9 1.0 O A:HOH583 4.3 26.4 1.0 CG A:GLN82 4.4 14.9 1.0 OE1 A:GLU78 4.5 15.5 1.0 CD A:GLN82 4.6 21.1 1.0 HZ2 A:LYS267 4.7 23.9 1.0 HE21 A:GLN82 4.7 24.9 1.0 NE2 A:GLN82 4.8 20.7 1.0 HG2 A:GLN82 4.8 17.8 1.0 CZ A:TYR268 4.9 12.5 1.0 NZ A:LYS267 4.9 19.9 1.0

Chlorine binding site 7 out of 9 in the Crystal Structure of Spf Bound to 2,3-Oxidosqualene


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Spf Bound to 2,3-Oxidosqualene within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl305 b:48.8 occ:1.00 H B:ARG266 2.5 17.8 1.0 O B:HOH759 2.5 49.4 1.0 HA B:PRO265 3.0 17.5 1.0 HG2 B:ARG266 3.2 54.8 1.0 N B:ARG266 3.3 14.8 1.0 HB2 B:ARG266 3.5 27.4 1.0 HB3 B:PRO265 3.6 21.6 1.0 CA B:PRO265 3.8 14.6 1.0 O B:HOH904 3.8 38.5 1.0 CG B:ARG266 3.9 45.6 1.0 CB B:ARG266 4.0 22.9 1.0 C B:PRO265 4.1 16.4 1.0 HG3 B:ARG266 4.2 54.8 1.0 CB B:PRO265 4.2 18.0 1.0 CA B:ARG266 4.3 15.4 1.0 H B:LYS267 4.6 16.5 1.0 O B:HOH812 4.6 49.2 1.0 O B:HOH647 4.7 36.8 1.0 HB2 B:PRO265 4.8 21.6 1.0 HA B:ARG266 4.9 18.5 1.0 HB3 B:ARG266 4.9 27.4 1.0 HG3 B:PRO265 4.9 21.6 1.0

Chlorine binding site 8 out of 9 in the Crystal Structure of Spf Bound to 2,3-Oxidosqualene


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Spf Bound to 2,3-Oxidosqualene within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl306 b:43.2 occ:1.00 O B:HOH691 2.6 37.1 1.0 O B:PRO105 2.6 14.9 1.0 OD1 B:ASP263 2.7 27.6 1.0 HB2 B:ASP107 3.1 16.8 1.0 O B:HOH719 3.1 43.0 1.0 HA B:PRO105 3.2 18.5 1.0 O B:HOH674 3.2 45.7 1.0 C B:PRO105 3.3 16.0 1.0 O B:HOH773 3.5 39.6 1.0 N B:ASP263 3.6 13.7 1.0 HA B:ASP263 3.6 15.1 1.0 C B:GLY262 3.6 12.1 1.0 HA2 B:GLY262 3.7 17.6 1.0 CG B:ASP263 3.7 35.5 1.0 CA B:PRO105 3.7 15.4 1.0 H B:ASP263 3.8 16.5 1.0 H B:GLY262 3.8 16.8 1.0 HA B:ASP107 3.9 13.2 1.0 HZ1 B:LYS161 3.9 41.9 1.0 O B:GLY262 3.9 12.2 1.0 CB B:ASP107 4.0 14.0 1.0 N B:ASP107 4.0 11.8 1.0 C B:LEU106 4.1 16.6 1.0 CA B:GLY262 4.1 14.7 1.0 CA B:ASP263 4.1 12.6 1.0 O B:LEU106 4.2 16.5 1.0 CA B:ASP107 4.2 11.0 1.0 N B:LEU106 4.3 12.7 1.0 H B:ASP107 4.3 14.1 1.0 HZ3 B:LYS161 4.4 41.9 1.0 N B:GLY262 4.4 14.0 1.0 HB2 B:PRO105 4.4 21.6 1.0 O B:GLY104 4.5 14.2 1.0 CB B:ASP263 4.5 19.3 1.0 CB B:PRO105 4.5 18.0 1.0 OD2 B:ASP263 4.6 31.5 1.0 NZ B:LYS161 4.6 35.0 1.0 HB3 B:PRO105 4.6 21.6 1.0 HB3 B:ASP107 4.6 16.8 1.0 CA B:LEU106 4.7 12.7 1.0 O B:HOH511 4.7 28.0 1.0 CG B:ASP107 4.8 14.2 1.0 HA B:LEU106 4.8 15.2 1.0 O B:HOH764 4.8 29.9 1.0 O B:HOH756 4.9 47.8 1.0 H B:LEU106 4.9 15.2 1.0 HE3 B:LYS161 4.9 37.9 1.0 HB2 B:ASP263 5.0 23.1 1.0 HA3 B:GLY262 5.0 17.6 1.0 O B:HOH711 5.0 40.0 1.0 N B:PRO105 5.0 12.7 1.0

Chlorine binding site 9 out of 9 in the Crystal Structure of Spf Bound to 2,3-Oxidosqualene


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Spf Bound to 2,3-Oxidosqualene within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl307 b:45.1 occ:1.00 H B:ALA222 2.1 14.6 1.0 O B:HOH616 2.7 37.1 1.0 HA3 B:GLY221 2.9 16.3 1.0 N B:ALA222 3.0 12.2 1.0 HB2 B:ALA222 3.3 18.4 1.0 HB3 B:ALA222 3.4 18.4 1.0 CA B:GLY221 3.6 13.6 1.0 CB B:ALA222 3.7 15.3 1.0 HA2 B:GLY221 3.7 16.3 1.0 C B:GLY221 3.8 13.3 1.0 O B:HOH623 3.9 37.6 1.0 CA B:ALA222 3.9 12.7 1.0 O B:HOH865 4.1 46.8 1.0 H B:ASN223 4.4 14.0 1.0 HA B:ALA222 4.5 15.2 1.0 HB1 B:ALA222 4.6 18.4 1.0 O B:HOH713 4.7 42.2 1.0 N B:GLY221 4.9 13.7 1.0 N B:ASN223 5.0 11.6 1.0 O B:GLY221 5.0 12.1 1.0

M.Christen, M.J.Marcaida, C.Lamprakis, M.Cascella, A.Stocker. Structure of Delta-275-403_SPF Bound to Squalene and 2,3-Oxidosqualene To Be Published.