Chlorine in PDB 5iqv: WELO5 Bound to Fe, Cl, 2-Oxoglutarate, 12-Epifischerindole U, and Nitric Oxide

The structure of WELO5 Bound to Fe, Cl, 2-Oxoglutarate, 12-Epifischerindole U, and Nitric Oxide, PDB code: 5iqv 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 (°)	70.729, 84.576, 142.075, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 24.1

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

Iron

(Fe)

3 atoms

The binding sites of Chlorine atom in the WELO5 Bound to Fe, Cl, 2-Oxoglutarate, 12-Epifischerindole U, and Nitric Oxide (pdb code 5iqv). 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, Cl, 2-Oxoglutarate, 12-Epifischerindole U, and Nitric Oxide, PDB code: 5iqv:
Jump to Chlorine binding site number: 1; 2; 3;

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


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, Cl, 2-Oxoglutarate, 12-Epifischerindole U, and Nitric Oxide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:44.0 occ:1.00 FE A:FE2301 2.2 32.6 1.0 N A:NO305 3.0 30.4 1.0 O A:HOH402 3.2 25.9 1.0 CE1 A:HIS259 3.4 32.0 1.0 NE2 A:HIS259 3.4 32.2 1.0 CA A:GLY166 3.4 34.2 1.0 O1 A:AKG302 3.4 37.9 1.0 OG A:SER189 3.4 28.3 1.0 N A:GLY166 3.5 34.5 1.0 CD2 A:HIS164 3.6 35.5 1.0 CE2 A:PHE169 3.6 40.1 1.0 CE1 A:PHE276 3.6 29.6 1.0 NE2 A:HIS164 3.7 35.6 1.0 O A:GLY254 4.0 32.4 1.0 O A:NO305 4.2 31.6 1.0 C A:VAL165 4.2 35.1 1.0 CZ A:PHE169 4.3 40.2 1.0 C A:GLY254 4.3 31.7 1.0 CD1 A:PHE276 4.3 29.5 1.0 CD2 A:PHE169 4.3 40.1 1.0 O5 A:AKG302 4.4 34.8 1.0 NE2 A:GLN187 4.5 35.3 1.0 C1 A:AKG302 4.5 37.2 1.0 CA A:GLY254 4.6 30.7 1.0 CZ A:PHE276 4.6 29.6 1.0 ND1 A:HIS259 4.7 32.4 1.0 CD2 A:HIS259 4.7 32.4 1.0 CA A:VAL165 4.7 35.6 1.0 CB A:SER189 4.7 28.1 1.0 C A:GLY166 4.8 34.1 1.0 CG A:HIS164 4.9 35.9 1.0 O A:VAL165 4.9 34.9 1.0 CE1 A:HIS164 5.0 35.7 1.0 C2 A:AKG302 5.0 36.0 1.0

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


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, Cl, 2-Oxoglutarate, 12-Epifischerindole U, and Nitric Oxide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl304 b:48.9 occ:1.00 FE B:FE2301 2.4 33.6 1.0 N B:NO305 3.1 33.3 1.0 O B:HOH415 3.2 28.2 1.0 OG B:SER189 3.3 26.3 1.0 CA B:GLY166 3.3 28.0 1.0 O1 B:AKG302 3.4 33.0 1.0 CE1 B:HIS259 3.4 29.0 1.0 CE2 B:PHE169 3.5 36.5 1.0 N B:GLY166 3.5 27.3 1.0 NE2 B:HIS259 3.6 29.0 1.0 CE1 B:PHE276 3.6 26.0 1.0 CD2 B:HIS164 3.7 28.1 1.0 O B:GLY254 3.9 27.0 1.0 NE2 B:HIS164 3.9 28.0 1.0 CD2 B:PHE169 4.1 36.5 1.0 C B:GLY254 4.2 26.6 1.0 CZ B:PHE169 4.2 36.3 1.0 O B:NO305 4.2 33.6 1.0 C B:VAL165 4.2 27.5 1.0 CD1 B:PHE276 4.3 25.2 1.0 NE2 B:GLN187 4.3 31.5 1.0 CZ B:PHE276 4.5 26.0 1.0 CA B:GLY254 4.5 26.3 1.0 C1 B:AKG302 4.6 33.4 1.0 CB B:SER189 4.6 25.8 1.0 ND1 B:HIS259 4.7 29.3 1.0 C B:GLY166 4.8 28.0 1.0 O5 B:AKG302 4.8 33.0 1.0 CA B:VAL165 4.8 27.7 1.0 N B:GLY255 4.8 27.3 1.0 O B:VAL165 4.9 27.3 1.0 CD2 B:HIS259 5.0 29.0 1.0 CG B:HIS164 5.0 28.5 1.0

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


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, Cl, 2-Oxoglutarate, 12-Epifischerindole U, and Nitric Oxide within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl304 b:53.4 occ:1.00 FE C:FE2301 2.3 47.6 1.0 O C:HOH401 3.2 29.5 1.0 CA C:GLY166 3.3 37.1 1.0 OG C:SER189 3.4 34.9 1.0 O2 C:AKG302 3.4 48.6 1.0 CE1 C:HIS259 3.5 36.6 1.0 CE1 C:PHE276 3.5 34.5 1.0 CE2 C:PHE169 3.5 54.0 1.0 NE2 C:HIS259 3.6 36.9 1.0 N C:GLY166 3.6 37.1 1.0 NE2 C:HIS164 3.6 35.8 1.0 CD2 C:HIS164 3.7 35.6 1.0 CZ C:PHE169 3.9 54.2 1.0 O C:GLY254 4.1 38.8 1.0 CD1 C:PHE276 4.2 34.1 1.0 C C:VAL165 4.4 36.8 1.0 CD2 C:PHE169 4.4 53.8 1.0 C C:GLY254 4.4 38.1 1.0 CZ C:PHE276 4.4 35.1 1.0 C1 C:AKG302 4.5 47.3 1.0 NE2 C:GLN187 4.6 39.8 1.0 O5 C:AKG302 4.6 44.7 1.0 CB C:SER189 4.7 34.3 1.0 CA C:GLY254 4.7 38.1 1.0 C C:GLY166 4.7 37.7 1.0 ND1 C:HIS259 4.7 36.9 1.0 CE1 C:HIS164 4.9 35.7 1.0 CD2 C:HIS259 4.9 36.5 1.0 O C:VAL165 5.0 36.0 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