Iron in PDB 8a90: Crystal Structure of Frsh

The structure of Crystal Structure of Frsh, PDB code: 8a90 was solved by N.Schneberger, D.A.Wirtz, M.Cruesemann, G.Hagelueken, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.02 / 2.57
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	117.715, 117.715, 234.261, 90, 90, 90
R / Rfree (%)	21.7 / 26.4

The binding sites of Iron atom in the Crystal Structure of Frsh (pdb code 8a90). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Frsh, PDB code: 8a90:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Frsh


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 Frsh within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe606 b:43.9 occ:1.00 OD2 A:ASP402 1.9 77.3 1.0 CE1 A:HIS309 2.0 57.2 1.0 O A:HOH705 2.2 53.8 1.0 OD2 A:ASP308 2.3 58.1 1.0 CG A:ASP402 2.6 60.0 1.0 NE2 A:HIS309 2.8 55.8 1.0 OD1 A:ASP402 2.8 73.2 1.0 ND1 A:HIS309 3.2 69.0 1.0 CG A:ASP308 3.2 53.9 1.0 FE A:FE607 3.4 38.5 1.0 OD1 A:ASP308 3.4 66.5 1.0 OE2 A:GLU376 3.8 54.1 1.0 NE2 A:HIS259 3.9 33.0 1.0 CB A:ASP402 3.9 43.1 1.0 CD2 A:HIS309 4.0 47.8 1.0 NE2 A:HIS304 4.2 55.5 1.0 CG A:HIS309 4.2 48.6 1.0 CE1 A:HIS304 4.3 43.0 1.0 CE1 A:HIS259 4.4 43.4 1.0 CB A:ASP308 4.5 52.9 1.0 CD A:GLU376 4.7 42.4 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Frsh


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 Frsh within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe607 b:38.5 occ:1.00 ND1 A:HIS306 2.1 46.6 1.0 NE2 A:HIS304 2.1 55.5 1.0 OE2 A:GLU376 2.1 54.1 1.0 O A:HOH705 2.1 53.8 1.0 OE1 A:GLU376 2.3 39.2 1.0 CD A:GLU376 2.5 42.4 1.0 CD2 A:HIS304 2.9 49.7 1.0 CE1 A:HIS306 3.0 58.6 1.0 CG A:HIS306 3.1 44.4 1.0 CE1 A:HIS304 3.2 43.0 1.0 FE A:FE606 3.4 43.9 1.0 CB A:HIS306 3.5 48.8 1.0 OD2 A:ASP402 3.5 77.3 1.0 CE1 A:HIS309 3.7 57.2 1.0 CG A:ASP402 3.9 60.0 1.0 CB A:ASP402 4.0 43.1 1.0 ND1 A:HIS309 4.0 69.0 1.0 CG A:GLU376 4.0 49.0 1.0 CG A:HIS304 4.1 46.2 1.0 NE2 A:HIS306 4.1 37.8 1.0 CD2 A:HIS306 4.2 35.0 1.0 ND1 A:HIS304 4.2 51.8 1.0 OD1 A:ASP308 4.3 66.5 1.0 O A:GLU376 4.6 54.4 1.0 OD1 A:ASP402 4.6 73.2 1.0 NE2 A:HIS309 4.7 55.8 1.0 CB A:GLU376 4.8 43.9 1.0 OD2 A:ASP308 4.9 58.1 1.0 O A:HOH731 4.9 64.9 1.0 CA A:HIS306 5.0 47.2 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Frsh


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 Frsh within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe603 b:46.1 occ:1.00 NE2 B:HIS304 2.1 38.0 1.0 O B:HOH708 2.1 71.6 1.0 ND1 B:HIS306 2.1 59.4 1.0 OE1 B:GLU376 2.4 64.9 1.0 OE2 B:GLU376 2.7 69.9 1.0 OD2 B:ASP402 2.8 58.8 1.0 CD B:GLU376 2.9 66.3 1.0 CE1 B:HIS304 2.9 41.1 1.0 CE1 B:HIS306 3.0 58.5 1.0 CG B:HIS306 3.0 56.8 1.0 CD2 B:HIS304 3.0 45.7 1.0 CB B:HIS306 3.4 52.2 1.0 FE B:FE604 3.6 51.0 1.0 CG B:ASP402 3.8 61.8 1.0 NE2 B:HIS309 4.0 52.6 1.0 CD2 B:HIS309 4.0 53.9 1.0 ND1 B:HIS304 4.0 47.7 1.0 CG B:HIS304 4.1 49.3 1.0 NE2 B:HIS306 4.1 43.3 1.0 CD2 B:HIS306 4.1 44.3 1.0 CB B:ASP402 4.3 59.1 1.0 CG B:GLU376 4.4 50.2 1.0 O B:O602 4.4 69.1 1.0 OD1 B:ASP308 4.4 73.8 1.0 O B:GLU376 4.7 68.5 1.0 OD2 B:ASP308 4.8 64.1 1.0 CA B:HIS306 4.8 63.5 1.0 OD1 B:ASP402 4.9 72.0 1.0 O B:HOH718 4.9 57.3 1.0 CE1 B:HIS309 5.0 55.2 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Frsh


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Frsh within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe604 b:51.0 occ:1.00 OD2 B:ASP402 2.2 58.8 1.0 O B:HOH708 2.3 71.6 1.0 NE2 B:HIS309 2.4 52.6 1.0 OD2 B:ASP308 2.5 64.1 1.0 OD1 B:ASP402 2.6 72.0 1.0 CG B:ASP402 2.7 61.8 1.0 CE1 B:HIS309 3.3 55.2 1.0 O B:O602 3.3 69.1 1.0 CD2 B:HIS309 3.4 53.9 1.0 CG B:ASP308 3.5 70.6 1.0 FE B:FE603 3.6 46.1 1.0 NE2 B:HIS259 3.7 57.6 1.0 OD1 B:ASP308 4.0 73.8 1.0 CB B:ASP402 4.0 59.1 1.0 OE2 B:GLU376 4.1 69.9 1.0 CE1 B:HIS259 4.4 64.2 1.0 ND1 B:HIS309 4.4 56.1 1.0 CG B:HIS309 4.5 40.7 1.0 CE1 B:HIS304 4.6 41.1 1.0 NE2 B:HIS304 4.6 38.0 1.0 CD2 B:HIS259 4.7 53.0 1.0 CB B:ALA481 4.8 50.3 1.0 O B:ALA481 4.8 69.3 1.0 CB B:ASP308 4.8 42.4 1.0 CD B:GLU376 4.9 66.3 1.0 O B:HOH718 5.0 57.3 1.0

D.A.Wirtz, N.Schneberger, S.Kloppel, R.Richarz, M.Geyer, G.M.Konig, G.Hagelueken, M.Crusemann. Adenylation Domain-Guided Recruitment of Trans- Acting Nonheme Monooxygenases in Nonribosomal Peptide Biosynthesis. Acs Chem.Biol. 2023.
ISSN: ESSN 1554-8937
PubMed: 37366538
DOI: 10.1021/ACSCHEMBIO.3C00106