Iron 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:

Chlorine

(Cl)

3 atoms

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

Iron 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 Iron with other atoms in the Fe 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:Fe301 b:44.0 occ:1.00 O2 A:AKG303 2.1 39.9 1.0 NE2 A:HIS164 2.3 34.5 1.0 CL A:CL302 2.3 66.4 1.0 O5 A:AKG303 2.5 38.1 1.0 NE2 A:HIS259 2.6 34.2 1.0 C1 A:AKG303 2.9 40.0 1.0 C2 A:AKG303 3.0 39.1 1.0 CD2 A:HIS164 3.1 34.8 1.0 CE1 A:HIS259 3.4 34.2 1.0 CE1 A:HIS164 3.4 35.0 1.0 CD2 A:HIS259 3.5 34.2 1.0 O1 A:AKG303 4.1 40.6 1.0 CAL A:6CU304 4.2 56.1 1.0 OG A:SER189 4.2 28.6 1.0 CG A:HIS164 4.3 35.3 1.0 O A:HOH490 4.4 34.6 1.0 ND1 A:HIS164 4.4 35.5 1.0 CAK A:6CU304 4.5 56.3 1.0 CE1 A:PHE276 4.5 29.7 1.0 ND1 A:HIS259 4.5 34.8 1.0 C3 A:AKG303 4.5 38.1 1.0 CG A:HIS259 4.6 34.9 1.0 O A:HOH416 5.0 35.9 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe301 b:40.9 occ:1.00 O2 B:AKG303 2.0 33.6 1.0 O5 B:AKG303 2.2 34.9 1.0 NE2 B:HIS164 2.3 39.3 1.0 CL B:CL302 2.3 53.0 1.0 NE2 B:HIS259 2.4 37.4 1.0 C1 B:AKG303 2.8 34.5 1.0 C2 B:AKG303 2.9 34.2 1.0 CE1 B:HIS259 3.2 37.5 1.0 CD2 B:HIS164 3.2 39.9 1.0 CE1 B:HIS164 3.3 39.9 1.0 CD2 B:HIS259 3.4 37.7 1.0 O1 B:AKG303 4.0 35.3 1.0 OG B:SER189 4.1 36.0 1.0 ND1 B:HIS259 4.3 38.2 1.0 ND1 B:HIS164 4.3 40.6 1.0 CG B:HIS164 4.3 40.6 1.0 C3 B:AKG303 4.4 34.1 1.0 CG B:HIS259 4.5 38.3 1.0 CAL B:6CU304 4.5 45.9 1.0 CE1 B:PHE276 4.7 34.5 1.0 CAK B:6CU304 4.8 46.1 1.0 CB B:SER189 4.8 35.0 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe301 b:39.9 occ:1.00 O2 C:AKG303 2.0 39.5 1.0 CL C:CL302 2.3 55.9 1.0 O5 C:AKG303 2.4 41.5 1.0 O C:HOH435 2.4 39.6 1.0 NE2 C:HIS164 2.4 34.5 1.0 NE2 C:HIS259 2.5 39.2 1.0 C1 C:AKG303 2.8 41.4 1.0 C2 C:AKG303 2.9 41.2 1.0 CE1 C:HIS164 3.1 35.0 1.0 CE1 C:HIS259 3.3 39.1 1.0 CD2 C:HIS259 3.5 39.4 1.0 CD2 C:HIS164 3.5 35.1 1.0 O1 C:AKG303 4.0 43.0 1.0 OG C:SER189 4.2 37.3 1.0 ND1 C:HIS164 4.2 35.2 1.0 CE1 C:PHE276 4.4 36.4 1.0 C3 C:AKG303 4.4 40.6 1.0 CG C:HIS164 4.5 35.5 1.0 ND1 C:HIS259 4.5 39.7 1.0 CG C:HIS259 4.5 39.8 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