Iron 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:

Chlorine

(Cl)

3 atoms

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

Iron 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 Iron with other atoms in the Fe 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:Fe301 b:18.4 occ:1.00 CL A:CL303 2.1 31.1 1.0 O5 A:AKG302 2.1 16.8 1.0 O1 A:AKG302 2.2 16.2 1.0 NE2 A:HIS259 2.3 17.3 1.0 O A:HOH500 2.3 16.9 1.0 NE2 A:HIS164 2.4 20.6 1.0 C2 A:AKG302 2.9 17.0 1.0 C1 A:AKG302 2.9 16.7 1.0 CD2 A:HIS164 3.2 21.4 1.0 CD2 A:HIS259 3.2 17.5 1.0 CE1 A:HIS259 3.3 17.8 1.0 CE1 A:HIS164 3.4 21.2 1.0 OG A:SER189 4.1 14.9 1.0 O2 A:AKG302 4.1 16.0 1.0 O A:HOH534 4.3 25.6 1.0 C3 A:AKG302 4.3 17.2 1.0 CG A:HIS164 4.4 22.4 1.0 O A:HOH520 4.4 22.9 1.0 CE1 A:PHE276 4.4 15.7 1.0 CG A:HIS259 4.4 18.1 1.0 ND1 A:HIS259 4.4 18.2 1.0 O A:HOH533 4.4 21.1 1.0 ND1 A:HIS164 4.4 22.4 1.0 O A:HOH412 4.5 16.4 1.0 CZ A:PHE276 5.0 16.0 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe301 b:15.2 occ:1.00 CL B:CL303 2.2 28.9 1.0 O2 B:AKG302 2.2 16.7 1.0 O B:HOH513 2.2 18.9 1.0 NE2 B:HIS259 2.3 13.7 1.0 NE2 B:HIS164 2.3 14.6 1.0 O5 B:AKG302 2.3 17.3 1.0 C1 B:AKG302 2.9 17.1 1.0 C2 B:AKG302 3.0 17.2 1.0 CD2 B:HIS164 3.2 14.9 1.0 CD2 B:HIS259 3.2 13.8 1.0 CE1 B:HIS164 3.2 14.7 1.0 CE1 B:HIS259 3.2 14.2 1.0 OG B:SER189 4.1 15.1 1.0 O1 B:AKG302 4.1 17.1 1.0 O B:HOH534 4.2 33.9 1.0 O B:HOH544 4.2 24.0 1.0 ND1 B:HIS164 4.3 15.3 1.0 CG B:HIS164 4.3 15.4 1.0 ND1 B:HIS259 4.3 14.5 1.0 CG B:HIS259 4.4 14.3 1.0 CE1 B:PHE276 4.4 14.0 1.0 O B:HOH404 4.4 11.8 1.0 O B:HOH470 4.4 27.0 1.0 O B:HOH545 4.4 17.4 1.0 C3 B:AKG302 4.4 17.1 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe301 b:14.7 occ:1.00 CL C:CL303 2.1 32.8 1.0 O2 C:AKG302 2.2 15.7 1.0 O C:HOH532 2.2 15.8 1.0 O5 C:AKG302 2.3 16.2 1.0 NE2 C:HIS164 2.3 15.7 1.0 NE2 C:HIS259 2.3 14.1 1.0 C1 C:AKG302 2.9 16.1 1.0 C2 C:AKG302 2.9 16.4 1.0 CE1 C:HIS164 3.2 16.0 1.0 CD2 C:HIS259 3.2 14.3 1.0 CD2 C:HIS164 3.2 16.1 1.0 CE1 C:HIS259 3.4 14.4 1.0 O C:HOH523 3.9 27.6 1.0 OG C:SER189 4.1 12.9 1.0 O1 C:AKG302 4.2 16.0 1.0 O C:HOH556 4.2 21.3 1.0 ND1 C:HIS164 4.3 16.7 1.0 O C:HOH401 4.3 13.9 1.0 CG C:HIS164 4.3 16.7 1.0 CE1 C:PHE276 4.4 11.6 1.0 CG C:HIS259 4.4 14.7 1.0 O C:HOH559 4.4 18.0 1.0 C3 C:AKG302 4.4 16.7 1.0 O C:HOH549 4.4 22.2 1.0 ND1 C:HIS259 4.4 14.6 1.0 CZ C:PHE276 4.9 11.8 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