Iron in PDB 8xhp: The Apo Structure of Ssbcmc

The structure of The Apo Structure of Ssbcmc, PDB code: 8xhp was solved by L.Wu, G.L.Tang, J.H.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.77 / 1.86
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	128.966, 74.233, 98.046, 90, 104.13, 90
R / Rfree (%)	20.5 / 23.2

The binding sites of Iron atom in the The Apo Structure of Ssbcmc (pdb code 8xhp). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the The Apo Structure of Ssbcmc, PDB code: 8xhp:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the The Apo Structure of Ssbcmc


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Apo Structure of Ssbcmc within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:18.2 occ:1.00 NE2 A:HIS225 2.3 19.5 1.0 OD1 A:ASP169 2.3 18.1 1.0 NE2 A:HIS167 2.3 23.0 1.0 O5 A:AKG402 2.4 21.3 1.0 O2 A:AKG402 2.4 24.4 1.0 O A:HOH522 2.4 20.8 1.0 C2 A:AKG402 3.0 28.6 1.0 C1 A:AKG402 3.1 27.7 1.0 CG A:ASP169 3.2 21.3 1.0 CD2 A:HIS225 3.2 19.6 1.0 CD2 A:HIS167 3.2 23.6 1.0 CE1 A:HIS167 3.3 23.6 1.0 OD2 A:ASP169 3.3 20.5 1.0 CE1 A:HIS225 3.3 20.2 1.0 O A:HOH546 3.7 35.1 1.0 O1 A:AKG402 4.3 29.7 1.0 CG A:HIS225 4.4 18.3 1.0 ND1 A:HIS167 4.4 22.7 1.0 CG A:HIS167 4.4 22.1 1.0 ND1 A:HIS225 4.4 15.4 1.0 C3 A:AKG402 4.5 24.3 1.0 CB A:ASP169 4.6 19.3 1.0 CE2 A:PHE245 4.7 24.5 1.0 N A:ASP169 4.8 22.7 1.0 C4 A:AKG402 4.9 20.3 1.0 CA A:ASP169 4.9 21.2 1.0

Iron binding site 2 out of 3 in the The Apo Structure of Ssbcmc


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The Apo Structure of Ssbcmc within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:29.0 occ:1.00 OD1 B:ASP169 2.3 18.6 1.0 O5 B:AKG402 2.3 20.6 1.0 NE2 B:HIS225 2.3 23.7 1.0 O2 B:AKG402 2.4 29.0 1.0 NE2 B:HIS167 2.4 25.6 1.0 O B:HOH516 2.4 23.1 1.0 C2 B:AKG402 3.0 31.0 1.0 C1 B:AKG402 3.1 30.1 1.0 CG B:ASP169 3.2 22.2 1.0 CD2 B:HIS225 3.2 21.1 1.0 CD2 B:HIS167 3.3 23.6 1.0 OD2 B:ASP169 3.3 21.2 1.0 CE1 B:HIS167 3.4 24.8 1.0 CE1 B:HIS225 3.4 19.3 1.0 O B:HOH576 3.5 41.5 1.0 O1 B:AKG402 4.3 29.4 1.0 CG B:HIS225 4.4 20.7 1.0 CG B:HIS167 4.4 20.1 1.0 ND1 B:HIS167 4.4 24.3 1.0 ND1 B:HIS225 4.5 19.2 1.0 C3 B:AKG402 4.5 25.0 1.0 CB B:ASP169 4.6 17.9 1.0 CE2 B:PHE245 4.6 22.9 1.0 N B:ASP169 4.8 21.1 1.0 C4 B:AKG402 4.8 21.6 1.0 CA B:ASP169 4.9 21.7 1.0

Iron binding site 3 out of 3 in the The Apo Structure of Ssbcmc


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of The Apo Structure of Ssbcmc within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe401 b:48.6 occ:1.00 NE2 C:HIS225 2.4 23.4 1.0 OD1 C:ASP169 2.4 20.0 1.0 O C:HOH517 2.4 19.8 1.0 O2 C:AKG402 2.4 27.9 1.0 NE2 C:HIS167 2.4 22.8 1.0 O5 C:AKG402 2.4 22.2 1.0 C2 C:AKG402 3.1 29.8 1.0 C1 C:AKG402 3.1 30.9 1.0 CG C:ASP169 3.2 20.3 1.0 CD2 C:HIS225 3.2 24.5 1.0 OD2 C:ASP169 3.3 22.3 1.0 CD2 C:HIS167 3.3 27.4 1.0 CE1 C:HIS225 3.4 22.8 1.0 CE1 C:HIS167 3.4 29.4 1.0 O3 C:GOL403 3.9 37.5 1.0 O C:HOH550 4.0 40.8 1.0 O1 C:AKG402 4.3 30.5 1.0 CG C:HIS225 4.4 20.1 1.0 ND1 C:HIS225 4.5 21.0 1.0 C3 C:AKG402 4.5 24.6 1.0 CG C:HIS167 4.5 21.7 1.0 ND1 C:HIS167 4.5 23.4 1.0 CB C:ASP169 4.6 22.8 1.0 CE2 C:PHE245 4.6 23.7 1.0 C3 C:GOL403 4.8 31.8 1.0 N C:ASP169 4.9 20.1 1.0 C4 C:AKG402 4.9 23.9 1.0 CA C:ASP169 5.0 19.0 1.0

L.Wu, J.B.He, W.Wei, H.X.Pan, X.Wang, S.Yang, Y.Liang, G.L.Tang, J.Zhou. Three Distinct Strategies Lead to Programmable Aliphatic C-H Oxidation in Bicyclomycin Biosynthesis. Nat Commun V. 16 4651 2025.
ISSN: ESSN 2041-1723
PubMed: 40389404
DOI: 10.1038/S41467-025-58997-8