Iron in PDB 4s3e: Ispg in Complex with Inhibitor 7 (Compound 1061)

All present enzymatic activity of Ispg in Complex with Inhibitor 7 (Compound 1061):
1.17.7.1;

The structure of Ispg in Complex with Inhibitor 7 (Compound 1061), PDB code: 4s3e 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 / 1.35
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	111.020, 61.790, 86.060, 90.00, 127.01, 90.00
R / Rfree (%)	10.9 / 14.3

The binding sites of Iron atom in the Ispg in Complex with Inhibitor 7 (Compound 1061) (pdb code 4s3e). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Ispg in Complex with Inhibitor 7 (Compound 1061), PDB code: 4s3e:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Ispg in Complex with Inhibitor 7 (Compound 1061)


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 7 (Compound 1061) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe901 b:13.5 occ:1.00 FE1 A:SF4901 0.0 13.5 1.0 S3 A:SF4901 2.3 12.7 1.0 SG A:CYS300 2.3 13.8 1.0 S4 A:SF4901 2.3 13.8 1.0 S2 A:SF4901 2.3 14.1 1.0 FE3 A:SF4901 2.7 13.6 1.0 FE2 A:SF4901 2.8 13.5 1.0 FE4 A:SF4901 2.8 13.2 1.0 CB A:CYS300 3.4 13.1 1.0 N A:CYS300 3.6 13.2 1.0 C30 A:0CG902 3.7 17.2 1.0 S1 A:SF4901 3.9 13.6 1.0 CA A:CYS300 4.0 14.0 1.0 C A:GLY299 4.1 13.3 1.0 C27 A:0CG902 4.2 16.3 1.0 OG1 A:THR303 4.4 23.6 1.0 O A:HOH1347 4.4 17.1 1.0 CB A:ARG302 4.5 14.1 1.0 O A:HOH1001 4.5 14.0 1.0 SG A:CYS343 4.5 14.1 1.0 CA A:GLY299 4.5 13.6 1.0 O A:GLY299 4.6 18.2 1.0 C A:CYS300 4.7 13.3 1.0 CD A:ARG302 4.8 15.4 1.0 CG A:ARG302 4.8 13.8 1.0 SG A:CYS297 4.9 12.3 1.0 N A:GLY299 4.9 11.9 1.0

Iron binding site 2 out of 4 in the Ispg in Complex with Inhibitor 7 (Compound 1061)


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 7 (Compound 1061) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe901 b:13.5 occ:1.00 FE2 A:SF4901 0.0 13.5 1.0 O A:HOH1001 1.9 14.0 1.0 S4 A:SF4901 2.2 13.8 1.0 S1 A:SF4901 2.3 13.6 1.0 S3 A:SF4901 2.3 12.7 1.0 FE4 A:SF4901 2.6 13.2 1.0 FE3 A:SF4901 2.7 13.6 1.0 FE1 A:SF4901 2.8 13.5 1.0 C27 A:0CG902 3.6 16.3 1.0 C30 A:0CG902 3.8 17.2 1.0 S2 A:SF4901 3.9 14.1 1.0 C28 A:0CG902 3.9 15.3 1.0 O A:HOH1060 3.9 18.6 1.0 OD1 A:ASN346 4.3 13.1 1.0 CB A:CYS297 4.3 11.3 1.0 SG A:CYS297 4.5 12.3 1.0 CB A:ASN346 4.7 11.4 1.0 SG A:CYS343 4.8 14.1 1.0 SG A:CYS300 4.8 13.8 1.0 CB A:VAL345 4.9 12.8 1.0 N A:ASN346 4.9 11.8 1.0 CG A:ASN346 5.0 11.2 1.0

Iron binding site 3 out of 4 in the Ispg in Complex with Inhibitor 7 (Compound 1061)


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 7 (Compound 1061) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe901 b:13.6 occ:1.00 FE3 A:SF4901 0.0 13.6 1.0 S1 A:SF4901 2.3 13.6 1.0 S4 A:SF4901 2.3 13.8 1.0 SG A:CYS343 2.3 14.1 1.0 S2 A:SF4901 2.3 14.1 1.0 FE1 A:SF4901 2.7 13.5 1.0 FE2 A:SF4901 2.7 13.5 1.0 FE4 A:SF4901 2.7 13.2 1.0 CB A:CYS343 3.3 12.8 1.0 N A:CYS343 3.6 13.2 1.0 CA A:CYS343 3.8 12.5 1.0 S3 A:SF4901 3.9 12.7 1.0 C A:CYS343 4.2 13.2 1.0 O A:CYS343 4.2 14.4 1.0 C A:GLY342 4.3 13.5 1.0 CB A:VAL345 4.3 12.8 1.0 O A:HOH1001 4.4 14.0 1.0 SG A:CYS300 4.5 13.8 1.0 CB A:ARG302 4.6 14.1 1.0 CD A:ARG302 4.6 15.4 1.0 N A:VAL345 4.6 12.7 1.0 CG2 A:VAL345 4.7 15.2 1.0 CA A:GLY342 4.7 12.9 1.0 NE A:ARG302 4.8 15.3 1.0 N A:ASN346 4.8 11.8 1.0 SG A:CYS297 4.9 12.3 1.0 O A:GLY342 4.9 15.4 1.0

Iron binding site 4 out of 4 in the Ispg in Complex with Inhibitor 7 (Compound 1061)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Ispg in Complex with Inhibitor 7 (Compound 1061) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe901 b:13.2 occ:1.00 FE4 A:SF4901 0.0 13.2 1.0 S2 A:SF4901 2.3 14.1 1.0 S1 A:SF4901 2.3 13.6 1.0 SG A:CYS297 2.3 12.3 1.0 S3 A:SF4901 2.3 12.7 1.0 FE2 A:SF4901 2.6 13.5 1.0 FE3 A:SF4901 2.7 13.6 1.0 FE1 A:SF4901 2.8 13.5 1.0 CB A:CYS297 3.2 11.3 1.0 S4 A:SF4901 3.9 13.8 1.0 N A:GLY342 3.9 13.6 1.0 CA A:GLY342 4.0 12.9 1.0 N A:GLY299 4.1 11.9 1.0 CA A:GLY299 4.1 13.6 1.0 O A:HOH1001 4.2 14.0 1.0 N A:CYS343 4.3 13.2 1.0 C A:GLY342 4.4 13.5 1.0 CA A:CYS297 4.6 11.1 1.0 OG1 A:THR303 4.6 23.6 1.0 C A:GLY299 4.7 13.3 1.0 N A:CYS300 4.8 13.2 1.0 SG A:CYS343 4.9 14.1 1.0 C A:CYS297 4.9 11.4 1.0 N A:PRO298 5.0 10.7 1.0 SG A:CYS300 5.0 13.8 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