Iron in PDB 3scg: Fe(II)-Hppe with R-Hpp

The structure of Fe(II)-Hppe with R-Hpp, PDB code: 3scg was solved by C.L.Drennan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 3.00
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	111.570, 111.570, 151.334, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 25.8

The binding sites of Iron atom in the Fe(II)-Hppe with R-Hpp (pdb code 3scg). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Fe(II)-Hppe with R-Hpp, PDB code: 3scg:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Fe(II)-Hppe with R-Hpp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Fe(II)-Hppe with R-Hpp within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe216 b:59.4 occ:1.00 O10 A:TB6199 2.0 61.8 1.0 O13 A:TB6199 2.1 64.6 1.0 OE1 A:GLU142 2.2 58.6 1.0 NE2 A:HIS138 2.2 60.8 1.0 NE2 A:HIS180 2.3 60.2 1.0 O A:HOH205 2.5 42.5 1.0 CD A:GLU142 3.1 56.4 1.0 CE1 A:HIS138 3.1 60.1 1.0 CD2 A:HIS138 3.2 61.0 1.0 C2 A:TB6199 3.3 63.6 1.0 CE1 A:HIS180 3.3 61.0 1.0 CD2 A:HIS180 3.3 60.2 1.0 P7 A:TB6199 3.4 68.2 1.0 OE2 A:GLU142 3.4 59.2 1.0 C6 A:TB6199 3.6 65.5 1.0 ND2 A:ASN135 3.9 64.5 1.0 O14 A:TB6199 4.1 65.5 1.0 ND1 A:HIS138 4.3 62.3 1.0 CG A:HIS138 4.3 61.9 1.0 C1 A:TB6199 4.3 61.2 1.0 OD1 A:ASN197 4.4 61.0 1.0 O12 A:TB6199 4.4 67.2 1.0 CG A:GLU142 4.4 54.4 1.0 ND1 A:HIS180 4.5 61.5 1.0 CG A:HIS180 4.5 60.1 1.0 CB A:GLU142 4.8 52.3 1.0

Iron binding site 2 out of 3 in the Fe(II)-Hppe with R-Hpp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Fe(II)-Hppe with R-Hpp within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe217 b:53.5 occ:1.00 O10 B:TB6199 2.1 57.3 1.0 O13 B:TB6199 2.1 59.4 1.0 OE1 B:GLU142 2.1 55.0 1.0 NE2 B:HIS138 2.2 54.8 1.0 NE2 B:HIS180 2.3 54.9 1.0 CD B:GLU142 3.0 52.9 1.0 O B:HOH207 3.1 53.0 1.0 CD2 B:HIS138 3.2 54.5 1.0 CE1 B:HIS138 3.2 54.7 1.0 CE1 B:HIS180 3.3 55.9 1.0 OE2 B:GLU142 3.3 53.6 1.0 C2 B:TB6199 3.3 58.4 1.0 P7 B:TB6199 3.3 63.8 1.0 CD2 B:HIS180 3.4 54.0 1.0 C6 B:TB6199 3.5 61.2 1.0 O14 B:TB6199 4.1 61.8 1.0 OD1 B:ASN197 4.3 59.7 1.0 C1 B:TB6199 4.3 57.2 1.0 CG B:HIS138 4.4 56.2 1.0 ND1 B:HIS138 4.4 55.1 1.0 O12 B:TB6199 4.4 63.6 1.0 ND2 B:ASN135 4.4 65.0 1.0 CG B:GLU142 4.4 49.9 1.0 ND1 B:HIS180 4.4 56.2 1.0 CG B:HIS180 4.5 53.6 1.0 CB B:GLU142 4.7 48.7 1.0

Iron binding site 3 out of 3 in the Fe(II)-Hppe with R-Hpp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Fe(II)-Hppe with R-Hpp within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe199 b:52.6 occ:1.00 O13 C:TB6200 2.0 50.5 1.0 OE1 C:GLU142 2.1 51.2 1.0 O10 C:TB6200 2.1 51.5 1.0 NE2 C:HIS138 2.1 51.4 1.0 NE2 C:HIS180 2.3 50.4 1.0 O C:HOH215 2.9 34.3 1.0 CD C:GLU142 2.9 50.1 1.0 CD2 C:HIS138 3.1 50.9 1.0 OE2 C:GLU142 3.1 50.0 1.0 CE1 C:HIS138 3.2 52.5 1.0 CE1 C:HIS180 3.2 51.2 1.0 C2 C:TB6200 3.3 49.9 1.0 P7 C:TB6200 3.3 52.1 1.0 CD2 C:HIS180 3.4 50.5 1.0 C6 C:TB6200 3.6 50.0 1.0 O14 C:TB6200 3.9 51.0 1.0 OD1 C:ASN197 4.1 54.1 1.0 ND1 C:HIS138 4.3 52.7 1.0 CG C:HIS138 4.3 50.8 1.0 ND2 C:ASN135 4.3 56.3 1.0 CG C:GLU142 4.3 49.7 1.0 O12 C:TB6200 4.4 53.3 1.0 ND1 C:HIS180 4.4 51.4 1.0 C1 C:TB6200 4.5 49.3 1.0 CG C:HIS180 4.5 50.3 1.0 CB C:GLU142 4.7 47.5 1.0

D.Yun, M.Dey, L.J.Higgins, F.Yan, H.W.Liu, C.L.Drennan. Structural Basis of Regiospecificity of A Mononuclear Iron Enzyme in Antibiotic Fosfomycin Biosynthesis. J.Am.Chem.Soc. V. 133 11262 2011.
ISSN: ISSN 0002-7863
PubMed: 21682308
DOI: 10.1021/JA2025728