Iron in PDB 1b0j: Crystal Structure of Aconitase with Isocitrate

All present enzymatic activity of Crystal Structure of Aconitase with Isocitrate:
4.2.1.3;

The structure of Crystal Structure of Aconitase with Isocitrate, PDB code: 1b0j was solved by S.J.Lloyd, H.Lauble, G.S.Prasad, C.D.Stout, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.50
Space group	B 1 1 2
Cell size a, b, c (Å), α, β, γ (°)	187.400, 72.100, 73.900, 90.00, 90.00, 77.70
R / Rfree (%)	16.2 / n/a

The binding sites of Iron atom in the Crystal Structure of Aconitase with Isocitrate (pdb code 1b0j). 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 Structure of Aconitase with Isocitrate, PDB code: 1b0j:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Aconitase with Isocitrate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Aconitase with Isocitrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe755 b:23.6 occ:1.00 FE1 A:SF4755 0.0 23.6 1.0 S4 A:SF4755 2.3 18.7 1.0 SG A:CYS358 2.3 18.4 1.0 S3 A:SF4755 2.3 19.6 1.0 S2 A:SF4755 2.4 34.5 1.0 FE2 A:SF4755 2.7 20.5 1.0 FE4 A:SF4755 2.9 24.1 1.0 FE3 A:SF4755 3.0 23.0 1.0 CB A:CYS358 3.5 17.3 1.0 O A:HOH757 3.7 22.3 1.0 N A:CYS358 3.7 18.3 1.0 S1 A:SF4755 4.0 19.8 1.0 ND2 A:ASN446 4.2 12.9 1.0 CA A:CYS358 4.3 17.7 1.0 ND1 A:HIS167 4.3 11.1 1.0 SG A:CYS424 4.6 16.9 1.0 CB A:SER357 4.6 16.8 1.0 CG2 A:ILE145 4.7 9.9 1.0 CG A:HIS167 4.7 9.7 1.0 CD2 A:HIS147 4.7 9.0 1.0 C A:SER357 4.8 18.2 1.0 CB A:HIS167 4.9 9.7 1.0 CA A:SER357 5.0 17.8 1.0 NE2 A:HIS147 5.0 10.4 1.0 O1 A:ICT756 5.0 24.8 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Aconitase with Isocitrate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Aconitase with Isocitrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe755 b:20.5 occ:1.00 FE2 A:SF4755 0.0 20.5 1.0 S4 A:SF4755 2.2 18.7 1.0 S1 A:SF4755 2.3 19.8 1.0 SG A:CYS424 2.3 16.9 1.0 S3 A:SF4755 2.3 19.6 1.0 FE1 A:SF4755 2.7 23.6 1.0 FE3 A:SF4755 2.7 23.0 1.0 FE4 A:SF4755 2.8 24.1 1.0 CB A:CYS424 3.3 14.9 1.0 S2 A:SF4755 3.8 34.5 1.0 O1 A:ICT756 4.1 24.8 1.0 NH2 A:ARG452 4.2 15.1 1.0 O A:HOH757 4.4 22.3 1.0 CA A:CYS424 4.4 15.1 1.0 CB A:SER357 4.4 16.8 1.0 C A:CYS424 4.4 15.3 1.0 CB A:CYS421 4.6 13.9 1.0 ND2 A:ASN446 4.7 12.9 1.0 O A:CYS424 4.7 16.4 1.0 N A:ILE425 4.7 16.5 1.0 SG A:CYS421 4.7 19.2 1.0 SG A:CYS358 4.9 18.4 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Aconitase with Isocitrate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Aconitase with Isocitrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe755 b:23.0 occ:1.00 FE3 A:SF4755 0.0 23.0 1.0 SG A:CYS421 2.2 19.2 1.0 S4 A:SF4755 2.3 18.7 1.0 S1 A:SF4755 2.3 19.8 1.0 S2 A:SF4755 2.4 34.5 1.0 FE2 A:SF4755 2.7 20.5 1.0 FE4 A:SF4755 3.0 24.1 1.0 CB A:CYS421 3.0 13.9 1.0 FE1 A:SF4755 3.0 23.6 1.0 CA A:CYS421 3.7 14.1 1.0 CE1 A:HIS101 3.8 17.8 1.0 S3 A:SF4755 4.1 19.6 1.0 NE2 A:HIS101 4.1 17.4 1.0 ND1 A:HIS101 4.3 18.1 1.0 CG2 A:ILE145 4.4 9.9 1.0 CG1 A:ILE425 4.5 19.4 1.0 O A:HOH757 4.6 22.3 1.0 N A:CYS421 4.6 14.2 1.0 O7 A:ICT756 4.6 23.9 1.0 SG A:CYS424 4.8 16.9 1.0 C A:CYS421 4.8 14.6 1.0 O1 A:ICT756 4.9 24.8 1.0 CD2 A:HIS101 4.9 18.4 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Aconitase with Isocitrate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Aconitase with Isocitrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe755 b:24.1 occ:1.00 FE4 A:SF4755 0.0 24.1 1.0 O A:HOH757 1.9 22.3 1.0 O1 A:ICT756 2.3 24.8 1.0 S3 A:SF4755 2.3 19.6 1.0 S1 A:SF4755 2.3 19.8 1.0 S2 A:SF4755 2.4 34.5 1.0 O7 A:ICT756 2.7 23.9 1.0 FE2 A:SF4755 2.8 20.5 1.0 FE1 A:SF4755 2.9 23.6 1.0 FE3 A:SF4755 3.0 23.0 1.0 C1 A:ICT756 3.3 23.7 1.0 C2 A:ICT756 3.6 23.6 1.0 S4 A:SF4755 4.0 18.7 1.0 ND1 A:HIS167 4.2 11.1 1.0 OD1 A:ASP165 4.2 7.3 1.0 NH2 A:ARG452 4.3 15.1 1.0 NE2 A:HIS101 4.3 17.4 1.0 OD2 A:ASP165 4.3 10.6 1.0 O5 A:ICT756 4.4 21.7 1.0 O2 A:ICT756 4.4 25.1 1.0 CE1 A:HIS101 4.5 17.8 1.0 CG A:ASP165 4.7 8.7 1.0 C3 A:ICT756 4.8 23.8 1.0 CE1 A:HIS167 4.8 9.3 1.0 SG A:CYS358 4.8 18.4 1.0 SG A:CYS424 4.9 16.9 1.0 C6 A:ICT756 5.0 23.4 1.0 SG A:CYS421 5.0 19.2 1.0

S.J.Lloyd, H.Lauble, G.S.Prasad, C.D.Stout. The Mechanism of Aconitase: 1.8 A Resolution Crystal Structure of the S642A:Citrate Complex Protein Sci. V. 8 2655 1999.
ISSN: ISSN 0961-8368
PubMed: 10631981