Iron in PDB 4s3f: Ispg in Complex with Inhibitor 8 (Compound 1077)

All present enzymatic activity of Ispg in Complex with Inhibitor 8 (Compound 1077):
1.17.7.1;

The structure of Ispg in Complex with Inhibitor 8 (Compound 1077), PDB code: 4s3f was solved by F.Quitterer, A.Frank, K.Wang, G.Rao, B.O'dowd, J.Li, F.Guerra, S.Abdel-Azeim, A.Bacher, J.Eppinger, E.Oldfield, M.Groll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	111.370, 62.340, 86.370, 90.00, 127.15, 90.00
R / Rfree (%)	13.2 / 17.9

The binding sites of Iron atom in the Ispg in Complex with Inhibitor 8 (Compound 1077) (pdb code 4s3f). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Ispg in Complex with Inhibitor 8 (Compound 1077), PDB code: 4s3f:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Ispg in Complex with Inhibitor 8 (Compound 1077)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Ispg in Complex with Inhibitor 8 (Compound 1077) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe901 b:42.4 occ:1.00 FE1 A:F3S901 0.0 42.4 1.0 S3 A:F3S901 2.2 30.8 1.0 S1 A:F3S901 2.3 38.5 1.0 S2 A:F3S901 2.3 34.0 1.0 FE3 A:F3S901 2.7 31.7 1.0 FE4 A:F3S901 2.8 30.8 1.0 S4 A:F3S901 3.7 33.9 1.0 C1 A:43W902 4.3 50.4 1.0

Iron binding site 2 out of 3 in the Ispg in Complex with Inhibitor 8 (Compound 1077)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Ispg in Complex with Inhibitor 8 (Compound 1077) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe901 b:31.7 occ:1.00 FE3 A:F3S901 0.0 31.7 1.0 S4 A:F3S901 2.2 33.9 1.0 S3 A:F3S901 2.2 30.8 1.0 S1 A:F3S901 2.2 38.5 1.0 FE1 A:F3S901 2.7 42.4 1.0 FE4 A:F3S901 2.7 30.8 1.0 S2 A:F3S901 3.9 34.0 1.0

Iron binding site 3 out of 3 in the Ispg in Complex with Inhibitor 8 (Compound 1077)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Ispg in Complex with Inhibitor 8 (Compound 1077) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe901 b:30.8 occ:1.00 FE4 A:F3S901 0.0 30.8 1.0 S2 A:F3S901 2.2 34.0 1.0 S3 A:F3S901 2.2 30.8 1.0 S4 A:F3S901 2.2 33.9 1.0 FE3 A:F3S901 2.7 31.7 1.0 FE1 A:F3S901 2.8 42.4 1.0 C1 A:43W902 3.9 50.4 1.0 C2 A:43W902 4.0 61.1 1.0 S1 A:F3S901 4.1 38.5 1.0 C3 A:43W902 4.4 57.1 1.0 O A:HOH1187 4.5 30.5 1.0

F.Quitterer, A.Frank, K.Wang, G.Rao, B.O'dowd, J.Li, F.Guerra, S.Abdel-Azeim, A.Bacher, J.Eppinger, E.Oldfield, M.Groll. Atomic Resolution Structures of Discrete Stages on the Reaction Coordinate of the [FE4S4] Enzyme Ispg (Gcpe). J.Mol.Biol. 2015.
ISSN: ESSN 1089-8638
PubMed: 25868383
DOI: 10.1016/J.JMB.2015.04.002