Iron in PDB 4q5o: Crystal Structure of Ectd From S. Alaskensis with 2-Oxoglutarate and 5-Hydroxyectoine

The structure of Crystal Structure of Ectd From S. Alaskensis with 2-Oxoglutarate and 5-Hydroxyectoine, PDB code: 4q5o was solved by A.Hoeppner, N.Widderich, E.Bremer, S.H.Smits, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.64
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	81.004, 87.076, 94.879, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 27.9

The binding sites of Iron atom in the Crystal Structure of Ectd From S. Alaskensis with 2-Oxoglutarate and 5-Hydroxyectoine (pdb code 4q5o). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Ectd From S. Alaskensis with 2-Oxoglutarate and 5-Hydroxyectoine, PDB code: 4q5o:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Ectd From S. Alaskensis with 2-Oxoglutarate and 5-Hydroxyectoine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Ectd From S. Alaskensis with 2-Oxoglutarate and 5-Hydroxyectoine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:61.7 occ:1.00 OG1 A:6CS403 2.0 74.3 1.0 OD1 A:ASP146 2.3 53.6 1.0 NE2 A:HIS245 2.3 54.5 1.0 NE2 A:HIS144 2.4 51.5 1.0 O5 A:AKG402 2.5 67.0 1.0 CB A:6CS403 2.5 77.2 1.0 CE1 A:HIS245 3.1 48.7 1.0 CG2 A:6CS403 3.1 75.2 1.0 CE1 A:HIS144 3.2 50.0 1.0 CG A:ASP146 3.3 49.7 1.0 CD2 A:HIS144 3.5 47.8 1.0 CD2 A:HIS245 3.5 49.6 1.0 OD2 A:ASP146 3.6 48.5 1.0 C2 A:AKG402 3.6 78.6 1.0 O A:HOH508 3.6 71.9 1.0 CA A:6CS403 3.9 78.8 1.0 O2 A:AKG402 4.2 81.2 1.0 C1 A:AKG402 4.3 84.3 1.0 ND1 A:HIS245 4.3 46.2 1.0 ND1 A:HIS144 4.4 51.3 1.0 NAG A:6CS403 4.4 78.5 1.0 CG A:HIS245 4.5 46.3 1.0 CG A:HIS144 4.6 42.9 1.0 C A:6CS403 4.6 77.6 1.0 CB A:ASP146 4.7 44.5 1.0 C3 A:AKG402 4.8 71.4 1.0 N A:6CS403 4.9 82.1 1.0 CA A:ASP146 5.0 45.5 1.0 OXT A:6CS403 5.0 69.3 1.0 CZ A:PHE260 5.0 54.7 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Ectd From S. Alaskensis with 2-Oxoglutarate and 5-Hydroxyectoine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Ectd From S. Alaskensis with 2-Oxoglutarate and 5-Hydroxyectoine within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:52.9 occ:1.00 OD1 B:ASP146 2.1 52.2 1.0 O5 B:AKG402 2.1 58.8 1.0 NE2 B:HIS144 2.4 47.7 1.0 OD2 B:ASP146 2.4 52.7 1.0 NE2 B:HIS245 2.5 47.0 1.0 CG B:ASP146 2.6 50.1 1.0 C2 B:AKG402 2.6 63.4 1.0 O2 B:AKG402 2.6 71.6 1.0 C1 B:AKG402 2.6 72.6 1.0 OG1 B:6CS403 2.8 70.9 1.0 CE1 B:HIS144 3.2 48.4 1.0 CE1 B:HIS245 3.3 48.0 1.0 CD2 B:HIS144 3.4 48.3 1.0 CD2 B:HIS245 3.5 46.8 1.0 O1 B:AKG402 3.5 67.8 1.0 CB B:6CS403 3.5 73.5 1.0 CG2 B:6CS403 3.5 68.2 1.0 C3 B:AKG402 4.0 59.2 1.0 CB B:ASP146 4.1 41.5 1.0 ND1 B:HIS144 4.3 46.0 1.0 ND1 B:HIS245 4.5 43.8 1.0 CG B:HIS144 4.5 41.7 1.0 CG B:HIS245 4.6 44.0 1.0 CA B:ASP146 4.8 49.3 1.0 NAG B:6CS403 4.9 77.0 1.0 CE2 B:PHE239 4.9 40.1 1.0 CA B:6CS403 5.0 71.5 1.0

A.Hoppner, N.Widderich, M.Lenders, E.Bremer, S.H.Smits. Crystal Structure of the Ectoine Hydroxylase, A Snapshot of the Active Site. J.Biol.Chem. V. 289 29570 2014.
ISSN: ISSN 0021-9258
PubMed: 25172507
DOI: 10.1074/JBC.M114.576769