Chlorine in PDB 2fct: SYRB2 with Fe(II), Chloride, and Alpha-Ketoglutarate

The structure of SYRB2 with Fe(II), Chloride, and Alpha-Ketoglutarate, PDB code: 2fct was solved by L.C.Blasiak, C.L.Drennan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.80 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.150, 89.600, 124.890, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 20.4

The structure of SYRB2 with Fe(II), Chloride, and Alpha-Ketoglutarate also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the SYRB2 with Fe(II), Chloride, and Alpha-Ketoglutarate (pdb code 2fct). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the SYRB2 with Fe(II), Chloride, and Alpha-Ketoglutarate, PDB code: 2fct:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the SYRB2 with Fe(II), Chloride, and Alpha-Ketoglutarate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of SYRB2 with Fe(II), Chloride, and Alpha-Ketoglutarate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl901 b:13.6 occ:1.00 FE A:FE2900 2.5 10.1 1.0 O A:HOH915 3.1 15.8 1.0 O A:HOH1072 3.2 14.6 1.0 O A:HOH946 3.2 17.2 1.0 O2 A:AKG897 3.3 12.0 1.0 NE2 A:HIS235 3.4 8.6 1.0 CE1 A:HIS235 3.5 9.0 1.0 NE2 A:HIS116 3.6 6.5 1.0 CD2 A:HIS116 3.7 7.5 1.0 CB A:ALA118 3.8 9.8 1.0 NH2 A:ARG254 3.9 12.3 1.0 CZ A:PHE121 3.9 11.7 1.0 CB A:SER231 3.9 8.5 1.0 CE1 A:PHE121 4.1 13.6 1.0 NH1 A:ARG254 4.2 10.8 1.0 CZ A:ARG254 4.3 12.5 1.0 O A:SER231 4.3 8.7 1.0 C1 A:AKG897 4.5 12.7 1.0 CA A:SER231 4.5 8.3 1.0 N A:ALA118 4.6 9.6 1.0 O5 A:AKG897 4.6 11.3 1.0 CE2 A:PHE121 4.8 11.8 1.0 ND1 A:HIS235 4.8 7.3 1.0 CD2 A:HIS235 4.8 7.5 1.0 CA A:ALA118 4.8 9.7 1.0 CE1 A:HIS116 4.9 6.9 1.0 C A:SER231 4.9 7.4 1.0 CG A:HIS116 5.0 7.9 1.0 O A:HOH1010 5.0 27.6 1.0

Chlorine binding site 2 out of 4 in the SYRB2 with Fe(II), Chloride, and Alpha-Ketoglutarate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of SYRB2 with Fe(II), Chloride, and Alpha-Ketoglutarate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl903 b:22.8 occ:1.00 N A:ASP212 3.1 11.6 1.0 O A:HOH1106 3.5 22.9 1.0 O A:HOH1008 3.5 20.1 1.0 CB A:ASP212 3.7 11.5 1.0 CZ2 A:TRP209 3.9 10.3 1.0 CD1 A:ILE161 3.9 9.7 1.0 CA A:PRO211 3.9 11.7 1.0 CE A:MET234 4.0 10.1 1.0 CG A:MET234 4.0 7.9 1.0 CA A:ASP212 4.0 11.2 1.0 C A:PRO211 4.0 11.1 1.0 CG2 A:THR164 4.2 10.5 1.0 CG2 A:ILE161 4.3 9.8 1.0 ND2 A:ASN169 4.4 12.4 1.0 SD A:MET234 4.4 10.5 1.0 CH2 A:TRP209 4.6 12.4 1.0 CB A:PRO211 4.6 11.7 1.0 CB A:ILE161 4.7 9.0 1.0 CE2 A:TRP209 4.8 11.4 1.0 C A:ASP212 4.8 11.5 1.0 CB A:MET234 4.9 7.8 1.0 CG1 A:ILE161 4.9 8.8 1.0 O A:LYS210 4.9 11.5 1.0 O A:HOH970 5.0 23.4 1.0 CB A:THR164 5.0 9.2 1.0 NE1 A:TRP209 5.0 13.3 1.0

Chlorine binding site 3 out of 4 in the SYRB2 with Fe(II), Chloride, and Alpha-Ketoglutarate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of SYRB2 with Fe(II), Chloride, and Alpha-Ketoglutarate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl902 b:19.4 occ:1.00 FE B:FE2899 2.4 11.9 1.0 O B:HOH927 3.0 14.5 1.0 O B:HOH1019 3.1 16.1 1.0 O2 B:AKG898 3.3 13.8 1.0 NE2 B:HIS235 3.4 9.8 1.0 CE1 B:HIS235 3.5 9.2 1.0 NE2 B:HIS116 3.5 12.1 1.0 CD2 B:HIS116 3.6 11.1 1.0 CB B:ALA118 3.9 13.4 1.0 NH2 B:ARG254 3.9 17.5 1.0 CZ B:PHE121 4.0 15.1 1.0 CB B:SER231 4.1 10.9 1.0 CE2 B:PHE121 4.3 17.1 1.0 O B:SER231 4.3 9.5 1.0 NH1 B:ARG254 4.3 14.7 1.0 CZ B:ARG254 4.4 15.4 1.0 C1 B:AKG898 4.5 11.4 1.0 CA B:SER231 4.6 9.7 1.0 N B:ALA118 4.6 12.0 1.0 O5 B:AKG898 4.7 11.9 1.0 CD2 B:HIS235 4.8 11.4 1.0 CE1 B:HIS116 4.8 13.0 1.0 ND1 B:HIS235 4.8 9.2 1.0 CA B:ALA118 4.9 13.1 1.0 C B:SER231 4.9 10.0 1.0 CG B:HIS116 4.9 11.3 1.0

Chlorine binding site 4 out of 4 in the SYRB2 with Fe(II), Chloride, and Alpha-Ketoglutarate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of SYRB2 with Fe(II), Chloride, and Alpha-Ketoglutarate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl904 b:26.0 occ:1.00 N B:ASP212 3.2 15.5 1.0 O B:HOH1022 3.3 27.7 1.0 O B:HOH907 3.3 27.8 1.0 CB B:ASP212 3.7 15.3 1.0 CZ2 B:TRP209 3.8 17.7 1.0 CD1 B:ILE161 3.8 12.5 1.0 CA B:PRO211 3.9 16.2 1.0 CG B:MET234 4.0 10.3 1.0 CA B:ASP212 4.0 15.3 1.0 C B:PRO211 4.0 15.5 1.0 CE B:MET234 4.0 14.7 1.0 CG2 B:THR164 4.2 12.5 1.0 O B:HOH1091 4.2 34.8 1.0 CG2 B:ILE161 4.2 10.5 1.0 ND2 B:ASN169 4.3 14.5 1.0 O B:HOH1113 4.5 28.8 1.0 SD B:MET234 4.5 12.3 1.0 CH2 B:TRP209 4.6 18.2 1.0 CB B:PRO211 4.6 15.6 1.0 CB B:ILE161 4.7 10.7 1.0 CE2 B:TRP209 4.8 19.0 1.0 CG1 B:ILE161 4.8 12.0 1.0 C B:ASP212 4.9 14.7 1.0 CB B:MET234 4.9 8.6 1.0 O B:LYS210 4.9 16.8 1.0

L.C.Blasiak, F.H.Vaillancourt, C.T.Walsh, C.L.Drennan. Crystal Structure of the Non-Haem Iron Halogenase SYRB2 in Syringomycin Biosynthesis. Nature V. 440 368 2006.
ISSN: ISSN 0028-0836
PubMed: 16541079
DOI: 10.1038/NATURE04544