Iron in PDB 8acn: Crystal Structures of Aconitase with Isocitrate and Nitroisocitrate Bound

All present enzymatic activity of Crystal Structures of Aconitase with Isocitrate and Nitroisocitrate Bound:
4.2.1.3;

The structure of Crystal Structures of Aconitase with Isocitrate and Nitroisocitrate Bound, PDB code: 8acn was solved by H.Lauble, M.C.Kennedy, H.Beinert, C.D.Stout, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	N/A / 2.00
Space group	B 1 1 2
Cell size a, b, c (Å), α, β, γ (°)	185.500, 72.000, 73.000, 90.00, 90.00, 77.70
R / Rfree (%)	16.1 / n/a

The binding sites of Iron atom in the Crystal Structures of Aconitase with Isocitrate and Nitroisocitrate Bound (pdb code 8acn). 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 Structures of Aconitase with Isocitrate and Nitroisocitrate Bound, PDB code: 8acn:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structures of Aconitase with Isocitrate and Nitroisocitrate Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structures of Aconitase with Isocitrate and Nitroisocitrate Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe999 b:10.0 occ:1.00 FE1 A:SF4999 0.0 10.0 1.0 SG A:CYS358 2.3 8.5 1.0 S4 A:SF4999 2.3 9.2 1.0 S2 A:SF4999 2.3 11.5 1.0 S3 A:SF4999 2.3 10.6 1.0 FE2 A:SF4999 2.7 11.2 1.0 FE3 A:SF4999 2.7 10.1 1.0 FE4 A:SF4999 2.9 12.7 1.0 CB A:CYS358 3.3 5.8 1.0 N A:CYS358 3.8 11.3 1.0 S1 A:SF4999 3.9 11.0 1.0 O A:HOH1000 4.1 11.9 1.0 CA A:CYS358 4.2 7.9 1.0 ND1 A:HIS167 4.3 7.8 1.0 CG2 A:ILE145 4.5 3.3 1.0 ND2 A:ASN446 4.5 5.8 1.0 CD2 A:HIS147 4.6 5.7 1.0 SG A:CYS424 4.6 10.0 1.0 CB A:SER357 4.7 9.9 1.0 CB A:HIS167 4.7 6.2 1.0 CG A:HIS167 4.7 6.0 1.0 C A:SER357 4.9 11.7 1.0 SG A:CYS421 4.9 7.9 1.0 CA A:SER357 4.9 11.6 1.0 O2 A:NIC755 5.0 11.6 1.0

Iron binding site 2 out of 4 in the Crystal Structures of Aconitase with Isocitrate and Nitroisocitrate Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structures of Aconitase with Isocitrate and Nitroisocitrate Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe999 b:11.2 occ:1.00 FE2 A:SF4999 0.0 11.2 1.0 S1 A:SF4999 2.3 11.0 1.0 SG A:CYS424 2.3 10.0 1.0 S4 A:SF4999 2.3 9.2 1.0 S3 A:SF4999 2.3 10.6 1.0 FE3 A:SF4999 2.7 10.1 1.0 FE1 A:SF4999 2.7 10.0 1.0 FE4 A:SF4999 2.9 12.7 1.0 CB A:CYS424 3.2 7.6 1.0 S2 A:SF4999 3.9 11.5 1.0 NH2 A:ARG452 4.1 9.9 1.0 O2 A:NIC755 4.1 11.6 1.0 CB A:SER357 4.4 9.9 1.0 CA A:CYS424 4.4 7.8 1.0 C A:CYS424 4.4 7.8 1.0 CB A:CYS421 4.5 7.2 1.0 O A:HOH1320 4.5 14.2 1.0 SG A:CYS421 4.6 7.9 1.0 O A:CYS424 4.6 7.3 1.0 SG A:CYS358 4.6 8.5 1.0 ND2 A:ASN446 4.7 5.8 1.0 N A:ILE425 4.8 8.7 1.0 CA A:SER357 4.9 11.6 1.0 CA A:CYS421 5.0 7.5 1.0 O7 A:NIC755 5.0 13.2 1.0

Iron binding site 3 out of 4 in the Crystal Structures of Aconitase with Isocitrate and Nitroisocitrate Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structures of Aconitase with Isocitrate and Nitroisocitrate Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe999 b:10.1 occ:1.00 FE3 A:SF4999 0.0 10.1 1.0 S4 A:SF4999 2.3 9.2 1.0 SG A:CYS421 2.3 7.9 1.0 S2 A:SF4999 2.3 11.5 1.0 S1 A:SF4999 2.4 11.0 1.0 FE2 A:SF4999 2.7 11.2 1.0 FE1 A:SF4999 2.7 10.0 1.0 FE4 A:SF4999 2.9 12.7 1.0 CB A:CYS421 3.1 7.2 1.0 CE1 A:HIS101 3.8 2.8 1.0 S3 A:SF4999 3.9 10.6 1.0 CA A:CYS421 3.9 7.5 1.0 NE2 A:HIS101 4.0 3.2 1.0 O7 A:NIC755 4.2 13.2 1.0 CG2 A:ILE145 4.3 3.3 1.0 ND1 A:HIS101 4.5 5.6 1.0 N A:CYS421 4.7 4.9 1.0 SG A:CYS424 4.8 10.0 1.0 CG1 A:ILE425 4.8 13.4 1.0 CD2 A:HIS101 4.8 4.9 1.0 SG A:CYS358 4.9 8.5 1.0 O2 A:NIC755 5.0 11.6 1.0

Iron binding site 4 out of 4 in the Crystal Structures of Aconitase with Isocitrate and Nitroisocitrate Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structures of Aconitase with Isocitrate and Nitroisocitrate Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe999 b:12.7 occ:1.00 FE4 A:SF4999 0.0 12.7 1.0 S3 A:SF4999 2.3 10.6 1.0 S1 A:SF4999 2.4 11.0 1.0 O7 A:NIC755 2.4 13.2 1.0 S2 A:SF4999 2.4 11.5 1.0 O2 A:NIC755 2.4 11.6 1.0 O A:HOH1000 2.4 11.9 1.0 FE1 A:SF4999 2.9 10.0 1.0 FE3 A:SF4999 2.9 10.1 1.0 FE2 A:SF4999 2.9 11.2 1.0 C1 A:NIC755 3.2 12.0 1.0 C2 A:NIC755 3.2 13.9 1.0 OD1 A:ASP165 4.0 6.5 1.0 S4 A:SF4999 4.1 9.2 1.0 ND1 A:HIS167 4.1 7.8 1.0 NE2 A:HIS101 4.1 3.2 1.0 O5 A:NIC755 4.2 17.5 1.0 OD2 A:ASP165 4.2 7.6 1.0 NH2 A:ARG452 4.3 9.9 1.0 O1 A:NIC755 4.4 13.4 1.0 C3 A:NIC755 4.4 17.3 1.0 CE1 A:HIS101 4.4 2.8 1.0 CG A:ASP165 4.6 5.2 1.0 N6 A:NIC755 4.6 16.4 1.0 SG A:CYS358 4.8 8.5 1.0 SG A:CYS421 4.9 7.9 1.0 SG A:CYS424 4.9 10.0 1.0 NH1 A:ARG447 5.0 5.5 1.0

H.Lauble, M.C.Kennedy, H.Beinert, C.D.Stout. Crystal Structures of Aconitase with Isocitrate and Nitroisocitrate Bound. Biochemistry V. 31 2735 1992.
ISSN: ISSN 0006-2960
PubMed: 1547214
DOI: 10.1021/BI00125A014