Chlorine in PDB 5iqt: WELO5 Bound to Fe(II), Cl, 2-Oxoglutarate, and 12-Epifischerindole U

The structure of WELO5 Bound to Fe(II), Cl, 2-Oxoglutarate, and 12-Epifischerindole U, PDB code: 5iqt was solved by A.J.Mitchell, A.K.Boal, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	71.045, 83.067, 141.944, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 23.4

The structure of WELO5 Bound to Fe(II), Cl, 2-Oxoglutarate, and 12-Epifischerindole U also contains other interesting chemical elements:

Iron

(Fe)

3 atoms

The binding sites of Chlorine atom in the WELO5 Bound to Fe(II), Cl, 2-Oxoglutarate, and 12-Epifischerindole U (pdb code 5iqt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the WELO5 Bound to Fe(II), Cl, 2-Oxoglutarate, and 12-Epifischerindole U, PDB code: 5iqt:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the WELO5 Bound to Fe(II), Cl, 2-Oxoglutarate, and 12-Epifischerindole U


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of WELO5 Bound to Fe(II), Cl, 2-Oxoglutarate, and 12-Epifischerindole U within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:66.4 occ:1.00 FE A:FE2301 2.3 44.0 1.0 O A:HOH416 3.1 35.9 1.0 O A:HOH490 3.2 34.6 1.0 O2 A:AKG303 3.4 39.9 1.0 CA A:GLY166 3.4 34.5 1.0 NE2 A:HIS259 3.5 34.2 1.0 CE1 A:HIS259 3.5 34.2 1.0 CD2 A:HIS164 3.6 34.8 1.0 OG A:SER189 3.6 28.6 1.0 CE1 A:PHE276 3.7 29.7 1.0 N A:GLY166 3.7 34.3 1.0 NE2 A:HIS164 3.8 34.5 1.0 O A:GLY254 4.2 33.8 1.0 C A:VAL165 4.3 34.4 1.0 CD1 A:PHE276 4.4 29.3 1.0 CZ A:PHE276 4.5 29.8 1.0 C A:GLY254 4.6 33.3 1.0 NE2 A:GLN187 4.6 35.7 1.0 C1 A:AKG303 4.6 40.0 1.0 O5 A:AKG303 4.8 38.1 1.0 ND1 A:HIS259 4.8 34.8 1.0 O A:VAL165 4.8 34.2 1.0 CD2 A:HIS259 4.8 34.2 1.0 C A:GLY166 4.9 35.3 1.0 CA A:GLY254 4.9 32.5 1.0 CG A:HIS164 4.9 35.3 1.0 CB A:SER189 4.9 28.5 1.0

Chlorine binding site 2 out of 3 in the WELO5 Bound to Fe(II), Cl, 2-Oxoglutarate, and 12-Epifischerindole U


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of WELO5 Bound to Fe(II), Cl, 2-Oxoglutarate, and 12-Epifischerindole U within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:53.0 occ:1.00 FE B:FE2301 2.3 40.9 1.0 O B:HOH414 3.2 43.9 1.0 O2 B:AKG303 3.3 33.6 1.0 OG B:SER189 3.5 36.0 1.0 CE1 B:HIS259 3.5 37.5 1.0 NE2 B:HIS259 3.5 37.4 1.0 CE2 B:PHE169 3.5 52.1 1.0 NE2 B:HIS164 3.6 39.3 1.0 CD2 B:HIS164 3.6 39.9 1.0 CA B:GLY166 3.6 40.9 1.0 CE1 B:PHE276 3.6 34.5 1.0 N B:GLY166 3.7 40.7 1.0 O B:GLY254 3.9 38.3 1.0 C B:VAL165 4.3 40.8 1.0 CD2 B:PHE169 4.3 52.3 1.0 CZ B:PHE169 4.4 52.6 1.0 C B:GLY254 4.4 37.8 1.0 CD1 B:PHE276 4.4 33.9 1.0 C1 B:AKG303 4.5 34.5 1.0 CZ B:PHE276 4.5 34.8 1.0 O5 B:AKG303 4.5 34.9 1.0 CA B:GLY254 4.7 37.2 1.0 CB B:SER189 4.7 35.0 1.0 ND1 B:HIS259 4.8 38.2 1.0 CA B:VAL165 4.8 41.2 1.0 CE1 B:HIS164 4.8 39.9 1.0 CG B:HIS164 4.9 40.6 1.0 CD2 B:HIS259 4.9 37.7 1.0 O B:VAL165 4.9 40.4 1.0 NE2 B:GLN187 4.9 42.1 1.0

Chlorine binding site 3 out of 3 in the WELO5 Bound to Fe(II), Cl, 2-Oxoglutarate, and 12-Epifischerindole U


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of WELO5 Bound to Fe(II), Cl, 2-Oxoglutarate, and 12-Epifischerindole U within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:55.9 occ:1.00 FE C:FE2301 2.3 39.9 1.0 O2 C:AKG303 3.2 39.5 1.0 O C:HOH404 3.3 45.7 1.0 O C:HOH435 3.3 39.6 1.0 NE2 C:HIS164 3.3 34.5 1.0 NE2 C:HIS259 3.5 39.2 1.0 CE1 C:PHE276 3.6 36.4 1.0 CD2 C:HIS164 3.6 35.1 1.0 CE1 C:HIS259 3.6 39.1 1.0 OG C:SER189 3.7 37.3 1.0 CA C:GLY166 3.7 36.2 1.0 N C:GLY166 3.9 36.3 1.0 CD1 C:PHE276 4.3 36.2 1.0 O C:GLY254 4.3 37.8 1.0 CZ C:PHE276 4.3 35.8 1.0 C1 C:AKG303 4.4 41.4 1.0 CE1 C:HIS164 4.5 35.0 1.0 C C:VAL165 4.5 36.0 1.0 NE2 C:GLN187 4.6 46.6 1.0 O5 C:AKG303 4.6 41.5 1.0 C C:GLY254 4.7 38.6 1.0 CG C:HIS164 4.8 35.5 1.0 CD2 C:HIS259 4.8 39.4 1.0 ND1 C:HIS259 4.9 39.7 1.0 CB C:SER189 5.0 37.1 1.0 CA C:GLY254 5.0 38.7 1.0

A.J.Mitchell, Q.Zhu, A.O.Maggiolo, N.R.Ananth, M.L.Hillwig, X.Liu, A.K.Boal. Structural Basis For Halogenation By Iron- and 2-Oxo-Glutarate-Dependent Enzyme WELO5. Nat.Chem.Biol. V. 12 636 2016.
ISSN: ESSN 1552-4469
PubMed: 27348090
DOI: 10.1038/NCHEMBIO.2112