Iron in PDB 4qdc: Crystal Structure of 3-Ketosteroid-9-Alpha-Hydroxylase 5 (KSHA5) From R. Rhodochrous in Complex with FE2/S2 (Inorganic) Cluster

The structure of Crystal Structure of 3-Ketosteroid-9-Alpha-Hydroxylase 5 (KSHA5) From R. Rhodochrous in Complex with FE2/S2 (Inorganic) Cluster, PDB code: 4qdc was solved by J.Penfield, L.J.Worrall, N.C.Strynadka, L.D.Eltis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	140.45 / 1.90
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	162.183, 162.183, 46.969, 90.00, 90.00, 120.00
R / Rfree (%)	18.7 / 21.7

The binding sites of Iron atom in the Crystal Structure of 3-Ketosteroid-9-Alpha-Hydroxylase 5 (KSHA5) From R. Rhodochrous in Complex with FE2/S2 (Inorganic) Cluster (pdb code 4qdc). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Crystal Structure of 3-Ketosteroid-9-Alpha-Hydroxylase 5 (KSHA5) From R. Rhodochrous in Complex with FE2/S2 (Inorganic) Cluster, PDB code: 4qdc:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Crystal Structure of 3-Ketosteroid-9-Alpha-Hydroxylase 5 (KSHA5) From R. Rhodochrous in Complex with FE2/S2 (Inorganic) Cluster


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 3-Ketosteroid-9-Alpha-Hydroxylase 5 (KSHA5) From R. Rhodochrous in Complex with FE2/S2 (Inorganic) Cluster within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:22.7 occ:1.00 FE1 A:FES401 0.0 22.7 1.0 ND1 A:HIS75 2.1 24.7 1.0 ND1 A:HIS95 2.2 24.3 1.0 S1 A:FES401 2.2 22.3 1.0 S2 A:FES401 2.2 25.9 1.0 FE2 A:FES401 2.7 21.6 1.0 CE1 A:HIS95 3.0 23.5 1.0 CE1 A:HIS75 3.1 23.2 1.0 CG A:HIS75 3.2 24.9 1.0 CG A:HIS95 3.2 25.6 1.0 CB A:HIS75 3.5 24.1 1.0 CB A:HIS95 3.5 24.4 1.0 N A:HIS95 3.8 20.6 1.0 CB A:PHE94 4.1 22.0 1.0 N A:MET76 4.1 21.8 1.0 CA A:HIS95 4.2 20.6 1.0 NE2 A:HIS95 4.2 24.7 1.0 NE2 A:HIS75 4.2 21.3 1.0 CB A:MET76 4.3 22.5 1.0 CD2 A:HIS95 4.3 26.8 1.0 CD2 A:HIS75 4.3 23.4 1.0 SG A:CYS73 4.4 23.2 1.0 SG A:CYS92 4.5 22.4 1.0 CG A:PHE94 4.5 20.8 1.0 CD2 A:PHE94 4.5 22.7 1.0 C A:PHE94 4.5 24.8 1.0 NE1 A:TRP97 4.6 28.3 1.0 CD1 A:TRP97 4.6 26.3 1.0 CG A:MET76 4.7 30.4 1.0 CA A:HIS75 4.7 21.1 1.0 CA A:MET76 4.8 19.6 1.0 C A:HIS75 4.8 21.1 1.0 C A:HIS95 4.8 25.5 1.0 CA A:PHE94 4.9 21.5 1.0 CE2 A:TRP97 4.9 27.8 1.0 CG A:TRP97 5.0 28.5 1.0

Iron binding site 2 out of 3 in the Crystal Structure of 3-Ketosteroid-9-Alpha-Hydroxylase 5 (KSHA5) From R. Rhodochrous in Complex with FE2/S2 (Inorganic) Cluster


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 3-Ketosteroid-9-Alpha-Hydroxylase 5 (KSHA5) From R. Rhodochrous in Complex with FE2/S2 (Inorganic) Cluster within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:21.6 occ:1.00 FE2 A:FES401 0.0 21.6 1.0 S1 A:FES401 2.2 22.3 1.0 S2 A:FES401 2.2 25.9 1.0 SG A:CYS92 2.3 22.4 1.0 SG A:CYS73 2.4 23.2 1.0 FE1 A:FES401 2.7 22.7 1.0 CB A:CYS73 3.0 21.9 1.0 CB A:CYS92 3.1 25.9 1.0 CB A:HIS75 4.2 24.1 1.0 CB A:PHE94 4.3 22.0 1.0 ND1 A:HIS75 4.4 24.7 1.0 N A:GLY78 4.4 18.8 1.0 CA A:CYS73 4.5 16.2 1.0 CA A:GLY78 4.5 21.9 1.0 N A:HIS95 4.5 20.6 1.0 CA A:CYS92 4.6 23.4 1.0 ND1 A:HIS95 4.6 24.3 1.0 N A:MET76 4.8 21.8 1.0 CG A:HIS75 4.8 24.9 1.0 CD2 A:LEU80 4.9 20.0 1.0 CB A:TRP97 4.9 27.6 1.0 C A:CYS73 5.0 20.0 1.0 N A:PHE94 5.0 22.7 1.0

Iron binding site 3 out of 3 in the Crystal Structure of 3-Ketosteroid-9-Alpha-Hydroxylase 5 (KSHA5) From R. Rhodochrous in Complex with FE2/S2 (Inorganic) Cluster


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of 3-Ketosteroid-9-Alpha-Hydroxylase 5 (KSHA5) From R. Rhodochrous in Complex with FE2/S2 (Inorganic) Cluster within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:48.4 occ:1.00 OD2 A:ASP311 2.2 31.6 1.0 NE2 A:HIS187 2.3 25.2 1.0 O A:HOH776 2.3 46.7 1.0 NE2 A:HIS192 2.4 27.9 1.0 OD1 A:ASP311 2.8 30.1 1.0 CG A:ASP311 2.8 26.1 1.0 OD1 A:ASN181 3.0 33.6 1.0 CD2 A:HIS187 3.0 28.5 1.0 CD2 A:HIS192 3.2 33.2 1.0 CE1 A:HIS187 3.4 27.1 1.0 CE1 A:HIS192 3.5 29.4 1.0 CG A:ASN181 3.6 30.8 1.0 O A:HOH775 4.1 39.5 1.0 CB A:ASP311 4.2 25.4 1.0 ND2 A:ASN181 4.3 27.7 1.0 CG A:HIS187 4.3 24.3 1.0 CB A:ASN181 4.3 24.3 1.0 ND1 A:HIS187 4.4 26.0 1.0 CG A:HIS192 4.5 34.8 1.0 CE1 A:PHE308 4.6 39.0 1.0 CD1 A:PHE308 4.6 33.0 1.0 ND1 A:HIS192 4.6 31.7 1.0 CE1 A:PHE188 4.7 30.3 1.0 CG2 A:ILE191 4.8 37.8 1.0

J.S.Penfield, L.J.Worrall, N.C.Strynadka, L.D.Eltis. Substrate Specificities and Conformational Flexibility of 3-Ketosteroid 9 Alpha-Hydroxylases. J.Biol.Chem. V. 289 25523 2014.
ISSN: ISSN 0021-9258
PubMed: 25049233
DOI: 10.1074/JBC.M114.575886