Iron in PDB 1c97: S642A:Isocitrate Complex of Aconitase

All present enzymatic activity of S642A:Isocitrate Complex of Aconitase:
4.2.1.3;

The structure of S642A:Isocitrate Complex of Aconitase, PDB code: 1c97 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 / 1.98
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	176.400, 71.400, 71.900, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / n/a

The binding sites of Iron atom in the S642A:Isocitrate Complex of Aconitase (pdb code 1c97). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the S642A:Isocitrate Complex of Aconitase, PDB code: 1c97:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the S642A:Isocitrate Complex of Aconitase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of S642A:Isocitrate Complex of Aconitase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe755 b:29.4 occ:1.00 FE1 A:SF4755 0.0 29.4 1.0 S2 A:SF4755 2.2 39.0 1.0 SG A:CYS358 2.3 26.0 1.0 S4 A:SF4755 2.3 26.8 1.0 S3 A:SF4755 2.3 29.4 1.0 FE2 A:SF4755 2.7 28.1 1.0 FE3 A:SF4755 2.8 27.3 1.0 FE4 A:SF4755 2.9 33.5 1.0 CB A:CYS358 3.3 24.9 1.0 N A:CYS358 3.6 28.1 1.0 CA A:CYS358 4.1 26.0 1.0 S1 A:SF4755 4.2 29.2 1.0 CG2 A:ILE145 4.3 15.0 1.0 O A:O1500 4.3 37.5 1.0 ND2 A:ASN446 4.4 27.6 1.0 CD2 A:HIS147 4.4 16.4 1.0 ND1 A:HIS167 4.5 13.7 1.0 CB A:SER357 4.6 29.6 1.0 C A:SER357 4.6 29.5 1.0 CB A:HIS167 4.7 13.6 1.0 SG A:CYS424 4.7 25.2 1.0 CG A:HIS167 4.8 12.1 1.0 CA A:SER357 4.8 29.1 1.0 C A:CYS358 5.0 25.3 1.0 SG A:CYS421 5.0 17.3 1.0 NE2 A:HIS147 5.0 18.0 1.0

Iron binding site 2 out of 4 in the S642A:Isocitrate Complex of Aconitase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of S642A:Isocitrate Complex of Aconitase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe755 b:28.1 occ:1.00 FE2 A:SF4755 0.0 28.1 1.0 S4 A:SF4755 2.3 26.8 1.0 S3 A:SF4755 2.3 29.4 1.0 S1 A:SF4755 2.4 29.2 1.0 SG A:CYS424 2.4 25.2 1.0 FE3 A:SF4755 2.7 27.3 1.0 FE1 A:SF4755 2.7 29.4 1.0 FE4 A:SF4755 2.8 33.5 1.0 CB A:CYS424 3.2 20.9 1.0 S2 A:SF4755 3.6 39.0 1.0 NH1 A:ARG452 4.0 29.9 1.0 O1 A:ICT756 4.3 30.0 1.0 CB A:SER357 4.4 29.6 1.0 CA A:CYS424 4.4 21.7 1.0 C A:CYS424 4.4 21.4 1.0 CB A:CYS421 4.5 15.1 1.0 ND2 A:ASN446 4.6 27.6 1.0 SG A:CYS421 4.6 17.3 1.0 O A:CYS424 4.7 21.5 1.0 O A:O1500 4.7 37.5 1.0 N A:ILE425 4.7 21.0 1.0 SG A:CYS358 4.8 26.0 1.0 CA A:CYS421 4.9 16.5 1.0 CG1 A:ILE425 5.0 24.3 1.0 CA A:SER357 5.0 29.1 1.0

Iron binding site 3 out of 4 in the S642A:Isocitrate Complex of Aconitase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of S642A:Isocitrate Complex of Aconitase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe755 b:27.3 occ:1.00 FE3 A:SF4755 0.0 27.3 1.0 S2 A:SF4755 2.1 39.0 1.0 S4 A:SF4755 2.2 26.8 1.0 SG A:CYS421 2.2 17.3 1.0 S1 A:SF4755 2.5 29.2 1.0 FE2 A:SF4755 2.7 28.1 1.0 FE1 A:SF4755 2.8 29.4 1.0 FE4 A:SF4755 2.9 33.5 1.0 CB A:CYS421 3.1 15.1 1.0 CE1 A:HIS101 3.6 16.2 1.0 CA A:CYS421 3.8 16.5 1.0 NE2 A:HIS101 3.9 20.7 1.0 S3 A:SF4755 4.0 29.4 1.0 CG2 A:ILE145 4.0 15.0 1.0 O7 A:ICT756 4.4 30.0 1.0 ND1 A:HIS101 4.5 18.2 1.0 OD1 A:ASP100 4.6 12.8 1.0 N A:CYS421 4.6 15.6 1.0 CG1 A:ILE425 4.7 24.3 1.0 CD2 A:HIS101 4.8 19.1 1.0 SG A:CYS424 4.9 25.2 1.0 CB A:CYS424 4.9 20.9 1.0 SG A:CYS358 5.0 26.0 1.0 O A:O1500 5.0 37.5 1.0 C A:CYS421 5.0 17.7 1.0

Iron binding site 4 out of 4 in the S642A:Isocitrate Complex of Aconitase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of S642A:Isocitrate Complex of Aconitase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe755 b:33.5 occ:1.00 FE4 A:SF4755 0.0 33.5 1.0 O A:O1500 2.2 37.5 1.0 S3 A:SF4755 2.3 29.4 1.0 S2 A:SF4755 2.3 39.0 1.0 O1 A:ICT756 2.3 30.0 1.0 S1 A:SF4755 2.5 29.2 1.0 O7 A:ICT756 2.7 30.0 1.0 FE2 A:SF4755 2.8 28.1 1.0 FE1 A:SF4755 2.9 29.4 1.0 FE3 A:SF4755 2.9 27.3 1.0 C1 A:ICT756 3.3 30.0 1.0 C2 A:ICT756 3.8 30.0 1.0 ND1 A:HIS167 3.9 13.7 1.0 S4 A:SF4755 4.0 26.8 1.0 OD2 A:ASP165 4.1 10.3 1.0 OD1 A:ASP165 4.1 11.0 1.0 NE2 A:HIS101 4.2 20.7 1.0 CE1 A:HIS101 4.3 16.2 1.0 O2 A:ICT756 4.4 30.0 1.0 CG A:ASP165 4.6 8.9 1.0 NH1 A:ARG452 4.6 29.9 1.0 CE1 A:HIS167 4.7 14.6 1.0 CG A:HIS167 4.8 12.1 1.0 SG A:CYS358 4.8 26.0 1.0 SG A:CYS421 4.9 17.3 1.0 C3 A:ICT756 4.9 30.0 1.0 O5 A:ICT756 4.9 30.0 1.0 SG A:CYS424 5.0 25.2 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