Chlorine in PDB 5iqs: WELO5 Bound to Fe(II), Cl, and 2-Oxoglutarate

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

Resolution Low / High (Å)	50.00 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	70.757, 86.339, 141.312, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 21.9

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

Iron

(Fe)

3 atoms

The binding sites of Chlorine atom in the WELO5 Bound to Fe(II), Cl, and 2-Oxoglutarate (pdb code 5iqs). 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, and 2-Oxoglutarate, PDB code: 5iqs:
Jump to Chlorine binding site number: 1; 2; 3;

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


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, and 2-Oxoglutarate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:31.1 occ:1.00 FE A:FE2301 2.1 18.4 1.0 O A:HOH533 2.9 21.1 1.0 O A:HOH412 2.9 16.4 1.0 NE2 A:HIS259 3.1 17.3 1.0 O1 A:AKG302 3.2 16.2 1.0 O A:HOH500 3.2 16.9 1.0 CE1 A:HIS259 3.3 17.8 1.0 CD2 A:HIS164 3.4 21.4 1.0 NE2 A:HIS164 3.4 20.6 1.0 CA A:GLY166 3.6 19.8 1.0 CE1 A:PHE276 3.7 15.7 1.0 OG A:SER189 3.8 14.9 1.0 N A:GLY166 3.8 20.4 1.0 O A:HOH534 4.0 25.6 1.0 O5 A:AKG302 4.2 16.8 1.0 C1 A:AKG302 4.4 16.7 1.0 CD2 A:HIS259 4.4 17.5 1.0 CZ A:PHE276 4.4 16.0 1.0 O A:GLY254 4.4 18.7 1.0 C A:VAL165 4.4 21.4 1.0 CD1 A:PHE276 4.5 15.2 1.0 NE2 A:GLN187 4.5 19.7 1.0 O A:HOH402 4.6 26.6 1.0 ND1 A:HIS259 4.6 18.2 1.0 CE1 A:HIS164 4.7 21.2 1.0 CG A:HIS164 4.7 22.4 1.0 C A:GLY254 4.8 17.9 1.0 C2 A:AKG302 4.8 17.0 1.0 O A:HOH473 4.9 23.7 1.0 O A:VAL165 4.9 21.9 1.0

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


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, and 2-Oxoglutarate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:28.9 occ:1.00 FE B:FE2301 2.2 15.2 1.0 O B:HOH545 2.8 17.4 1.0 O B:HOH404 2.8 11.8 1.0 O B:HOH513 3.1 18.9 1.0 NE2 B:HIS259 3.2 13.7 1.0 O2 B:AKG302 3.3 16.7 1.0 CE1 B:HIS259 3.3 14.2 1.0 NE2 B:HIS164 3.4 14.6 1.0 CD2 B:HIS164 3.4 14.9 1.0 CA B:GLY166 3.6 15.9 1.0 CE1 B:PHE276 3.7 14.0 1.0 N B:GLY166 3.7 15.9 1.0 OG B:SER189 3.9 15.1 1.0 O B:HOH544 3.9 24.0 1.0 C B:VAL165 4.3 16.1 1.0 O B:GLY254 4.4 16.5 1.0 O5 B:AKG302 4.5 17.3 1.0 CD1 B:PHE276 4.5 14.1 1.0 C1 B:AKG302 4.5 17.1 1.0 CZ B:PHE276 4.5 14.0 1.0 CD2 B:HIS259 4.5 13.8 1.0 CE1 B:HIS164 4.6 14.7 1.0 NE2 B:GLN187 4.6 19.3 1.0 ND1 B:HIS259 4.6 14.5 1.0 O B:HOH418 4.7 19.5 1.0 CG B:HIS164 4.7 15.4 1.0 C B:GLY254 4.8 16.3 1.0 O B:VAL165 4.8 16.2 1.0 O B:HOH472 4.8 17.7 1.0 CA B:VAL165 4.9 16.2 1.0 C2 B:AKG302 5.0 17.2 1.0

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


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, and 2-Oxoglutarate within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl303 b:32.8 occ:1.00 FE C:FE2301 2.1 14.7 1.0 O C:HOH401 2.8 13.9 1.0 O C:HOH559 2.9 18.0 1.0 O C:HOH532 3.1 15.8 1.0 NE2 C:HIS259 3.1 14.1 1.0 O2 C:AKG302 3.2 15.7 1.0 NE2 C:HIS164 3.4 15.7 1.0 CE1 C:HIS259 3.4 14.4 1.0 CD2 C:HIS164 3.5 16.1 1.0 CE1 C:PHE276 3.6 11.6 1.0 CA C:GLY166 3.6 16.0 1.0 OG C:SER189 3.8 12.9 1.0 N C:GLY166 3.8 16.4 1.0 O C:HOH556 3.9 21.3 1.0 CZ C:PHE276 4.3 11.8 1.0 O5 C:AKG302 4.4 16.2 1.0 C1 C:AKG302 4.4 16.1 1.0 CD1 C:PHE276 4.4 11.4 1.0 C C:VAL165 4.4 16.8 1.0 CD2 C:HIS259 4.4 14.3 1.0 O C:GLY254 4.5 15.5 1.0 OE1 C:GLN187 4.5 19.1 1.0 O C:HOH438 4.6 19.1 1.0 CE1 C:HIS164 4.6 16.0 1.0 ND1 C:HIS259 4.7 14.6 1.0 O C:HOH509 4.8 18.7 1.0 CG C:HIS164 4.8 16.7 1.0 C C:GLY254 4.8 15.2 1.0 C2 C:AKG302 4.9 16.4 1.0 O C:VAL165 4.9 17.0 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