Iron 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:

Chlorine

(Cl)

3 atoms

The binding sites of Iron 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 Iron atom.
In total 3 binding sites of Iron where determined in the WELO5 Bound to Fe, Cl, 2-Oxoglutarate, 12-Epifischerindole U, and Nitric Oxide, PDB code: 5iqv:
Jump to Iron binding site number: 1; 2; 3;

Iron 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 Iron with other atoms in the Fe 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:Fe301 b:32.6 occ:1.00 N A:NO305 2.1 30.4 1.0 O1 A:AKG302 2.2 37.9 1.0 O5 A:AKG302 2.2 34.8 1.0 CL A:CL304 2.2 44.0 1.0 NE2 A:HIS259 2.2 32.2 1.0 NE2 A:HIS164 2.4 35.6 1.0 C2 A:AKG302 2.9 36.0 1.0 C1 A:AKG302 2.9 37.2 1.0 O A:NO305 2.9 31.6 1.0 CE1 A:HIS259 3.1 32.0 1.0 CD2 A:HIS164 3.2 35.5 1.0 CD2 A:HIS259 3.3 32.4 1.0 CE1 A:HIS164 3.5 35.7 1.0 OG A:SER189 3.9 28.3 1.0 O2 A:AKG302 4.1 37.8 1.0 ND1 A:HIS259 4.3 32.4 1.0 C3 A:AKG302 4.3 35.4 1.0 CG A:HIS259 4.4 32.4 1.0 CG A:HIS164 4.4 35.9 1.0 ND1 A:HIS164 4.5 36.2 1.0 CE1 A:PHE276 4.5 29.6 1.0 CAL A:6CU303 4.7 40.0 1.0 CB A:SER189 4.8 28.1 1.0 CE2 A:PHE169 4.8 40.1 1.0 O A:HOH422 4.9 35.1 1.0 CAK A:6CU303 4.9 40.8 1.0 C4 A:AKG302 4.9 35.2 1.0 O A:HOH402 5.0 25.9 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe301 b:33.6 occ:1.00 N B:NO305 2.0 33.3 1.0 O1 B:AKG302 2.0 33.0 1.0 NE2 B:HIS259 2.3 29.0 1.0 CL B:CL304 2.4 48.9 1.0 NE2 B:HIS164 2.4 28.0 1.0 O5 B:AKG302 2.4 33.0 1.0 C1 B:AKG302 2.8 33.4 1.0 O B:NO305 2.9 33.6 1.0 C2 B:AKG302 3.0 33.3 1.0 CE1 B:HIS259 3.0 29.0 1.0 CD2 B:HIS164 3.1 28.1 1.0 CD2 B:HIS259 3.4 29.0 1.0 CE1 B:HIS164 3.6 28.5 1.0 OG B:SER189 3.8 26.3 1.0 O2 B:AKG302 4.0 34.5 1.0 ND1 B:HIS259 4.2 29.3 1.0 CG B:HIS164 4.3 28.5 1.0 CG B:HIS259 4.4 29.2 1.0 C3 B:AKG302 4.5 32.5 1.0 CE1 B:PHE276 4.5 26.0 1.0 ND1 B:HIS164 4.5 28.6 1.0 CE2 B:PHE169 4.6 36.5 1.0 CAL B:6CU303 4.6 32.2 1.0 CB B:SER189 4.7 25.8 1.0 O B:HOH434 4.8 37.2 1.0 CAK B:6CU303 4.9 32.0 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe301 b:47.6 occ:1.00 O2 C:AKG302 2.1 48.6 1.0 CL C:CL304 2.3 53.4 1.0 O5 C:AKG302 2.3 44.7 1.0 NE2 C:HIS259 2.4 36.9 1.0 NE2 C:HIS164 2.4 35.8 1.0 C1 C:AKG302 2.8 47.3 1.0 C2 C:AKG302 2.9 45.3 1.0 CE1 C:HIS259 3.1 36.6 1.0 CD2 C:HIS164 3.3 35.6 1.0 CE1 C:HIS164 3.4 35.7 1.0 CD2 C:HIS259 3.5 36.5 1.0 OG C:SER189 4.0 34.9 1.0 O1 C:AKG302 4.0 48.7 1.0 ND1 C:HIS259 4.3 36.9 1.0 C3 C:AKG302 4.4 44.0 1.0 CE1 C:PHE276 4.5 34.5 1.0 ND1 C:HIS164 4.5 35.9 1.0 CG C:HIS164 4.5 35.8 1.0 CG C:HIS259 4.5 36.7 1.0 CAL C:6CU303 4.5 46.0 1.0 CAK C:6CU303 4.8 46.0 1.0 CB C:SER189 4.8 34.3 1.0 CE2 C:PHE169 5.0 54.0 1.0 C4 C:AKG302 5.0 43.2 1.0 O C:HOH401 5.0 29.5 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