Iron in PDB 4s39: Ispg in Complex with Hmbpp

All present enzymatic activity of Ispg in Complex with Hmbpp:
1.17.7.1;

The structure of Ispg in Complex with Hmbpp, PDB code: 4s39 was solved by F.Quitterer, A.Frank, K.Wang, R.Guodong, 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 / 1.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	111.380, 62.600, 86.250, 90.00, 127.33, 90.00
R / Rfree (%)	11.1 / 13.4

The binding sites of Iron atom in the Ispg in Complex with Hmbpp (pdb code 4s39). 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 Hmbpp, PDB code: 4s39:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Ispg in Complex with Hmbpp


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 Hmbpp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe901 b:14.5 occ:1.00 FE1 A:SF4901 0.0 14.5 1.0 S3 A:SF4901 2.3 14.5 1.0 S2 A:SF4901 2.3 14.5 1.0 SG A:CYS300 2.3 15.0 1.0 S4 A:SF4901 2.3 16.6 1.0 FE3 A:SF4901 2.7 15.0 1.0 FE2 A:SF4901 2.8 19.1 1.0 FE4 A:SF4901 2.8 14.5 1.0 CB A:CYS300 3.4 14.4 1.0 N A:CYS300 3.5 14.0 1.0 CA A:CYS300 4.0 14.5 1.0 S1 A:SF4901 4.0 17.3 1.0 C A:GLY299 4.1 13.7 1.0 CB A:ARG302 4.4 16.7 1.0 CA A:GLY299 4.4 14.0 1.0 SG A:CYS343 4.5 14.4 1.0 O A:HOH1001 4.6 22.3 1.0 C A:CYS300 4.7 14.7 1.0 CD A:ARG302 4.7 16.1 1.0 CG A:ARG302 4.7 15.2 1.0 O A:GLY299 4.8 19.4 1.0 SG A:CYS297 4.9 12.9 1.0 N A:GLY299 5.0 12.7 1.0 N A:ARG302 5.0 15.5 1.0

Iron binding site 2 out of 4 in the Ispg in Complex with Hmbpp


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 Hmbpp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe901 b:19.1 occ:1.00 FE2 A:SF4901 0.0 19.1 1.0 O A:HOH1001 2.0 22.3 1.0 S4 A:SF4901 2.2 16.6 1.0 S1 A:SF4901 2.3 17.3 1.0 S3 A:SF4901 2.3 14.5 1.0 FE4 A:SF4901 2.5 14.5 1.0 FE3 A:SF4901 2.7 15.0 1.0 FE1 A:SF4901 2.8 14.5 1.0 S2 A:SF4901 3.8 14.5 1.0 CB A:CYS297 4.2 12.9 1.0 OD1 A:ASN346 4.2 14.2 1.0 SG A:CYS297 4.4 12.9 1.0 CB A:ASN346 4.6 11.4 1.0 SG A:CYS343 4.7 14.4 1.0 SG A:CYS300 4.9 15.0 1.0 CG A:ASN346 4.9 12.7 1.0 CB A:VAL345 4.9 13.2 1.0 N A:ASN346 5.0 11.9 1.0

Iron binding site 3 out of 4 in the Ispg in Complex with Hmbpp


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 Hmbpp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe901 b:15.0 occ:1.00 FE3 A:SF4901 0.0 15.0 1.0 S1 A:SF4901 2.2 17.3 1.0 S4 A:SF4901 2.3 16.6 1.0 S2 A:SF4901 2.3 14.5 1.0 SG A:CYS343 2.3 14.4 1.0 FE2 A:SF4901 2.7 19.1 1.0 FE1 A:SF4901 2.7 14.5 1.0 FE4 A:SF4901 2.7 14.5 1.0 CB A:CYS343 3.3 14.6 1.0 N A:CYS343 3.6 14.2 1.0 CA A:CYS343 3.8 14.3 1.0 S3 A:SF4901 3.9 14.5 1.0 C A:CYS343 4.2 14.1 1.0 C A:GLY342 4.2 13.8 1.0 O A:CYS343 4.3 14.4 1.0 CB A:VAL345 4.4 13.2 1.0 O A:HOH1001 4.4 22.3 1.0 CB A:ARG302 4.6 16.7 1.0 SG A:CYS300 4.6 15.0 1.0 CD A:ARG302 4.6 16.1 1.0 CA A:GLY342 4.7 14.1 1.0 N A:VAL345 4.7 13.1 1.0 NE A:ARG302 4.8 17.0 1.0 CG2 A:VAL345 4.8 17.3 1.0 SG A:CYS297 4.8 12.9 1.0 O A:GLY342 4.9 14.7 1.0 N A:GLY342 5.0 12.9 1.0 N A:ASN346 5.0 11.9 1.0

Iron binding site 4 out of 4 in the Ispg in Complex with Hmbpp


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 Hmbpp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe901 b:14.5 occ:1.00 FE4 A:SF4901 0.0 14.5 1.0 S2 A:SF4901 2.3 14.5 1.0 S1 A:SF4901 2.3 17.3 1.0 SG A:CYS297 2.3 12.9 1.0 S3 A:SF4901 2.3 14.5 1.0 FE2 A:SF4901 2.5 19.1 1.0 FE3 A:SF4901 2.7 15.0 1.0 FE1 A:SF4901 2.8 14.5 1.0 CB A:CYS297 3.2 12.9 1.0 S4 A:SF4901 3.8 16.6 1.0 CA A:GLY299 3.9 14.0 1.0 N A:GLY342 4.0 12.9 1.0 CA A:GLY342 4.0 14.1 1.0 O A:HOH1001 4.0 22.3 1.0 N A:GLY299 4.0 12.7 1.0 N A:CYS343 4.4 14.2 1.0 C A:GLY342 4.5 13.8 1.0 C A:GLY299 4.5 13.7 1.0 CA A:CYS297 4.6 11.2 1.0 N A:CYS300 4.6 14.0 1.0 SG A:CYS343 4.9 14.4 1.0 C A:CYS297 4.9 10.6 1.0 N A:PRO298 4.9 11.4 1.0 SG A:CYS300 5.0 15.0 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