Iron in PDB 1c96: S642A:Citrate Complex of Aconitase

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

The structure of S642A:Citrate Complex of Aconitase, PDB code: 1c96 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 / 1.81
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	176.100, 71.400, 71.800, 90.00, 90.00, 90.00
R / Rfree (%)	22.5 / n/a

The binding sites of Iron atom in the S642A:Citrate Complex of Aconitase (pdb code 1c96). 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:Citrate Complex of Aconitase, PDB code: 1c96:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the S642A:Citrate 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:Citrate Complex of Aconitase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe755 b:43.1 occ:1.00 FE1 A:SF4755 0.0 43.1 1.0 S2 A:SF4755 2.2 48.6 1.0 S4 A:SF4755 2.2 43.1 1.0 S3 A:SF4755 2.3 43.4 1.0 SG A:CYS358 2.4 41.2 1.0 FE2 A:SF4755 2.6 42.4 1.0 FE3 A:SF4755 2.8 42.6 1.0 FE4 A:SF4755 2.9 44.0 1.0 CB A:CYS358 3.0 41.1 1.0 S1 A:SF4755 4.1 43.6 1.0 O A:O1500 4.3 43.7 1.0 ND1 A:HIS167 4.3 23.7 1.0 CG2 A:ILE145 4.4 25.2 1.0 CA A:CYS358 4.4 41.4 1.0 CD2 A:HIS147 4.5 26.7 1.0 SG A:CYS424 4.6 37.0 1.0 CB A:HIS167 4.6 23.3 1.0 CG A:HIS167 4.7 23.4 1.0 N A:CYS358 4.8 42.3 1.0 C A:SER357 4.8 43.3 1.0 O A:SER357 4.9 43.2 1.0 SG A:CYS421 5.0 31.6 1.0

Iron binding site 2 out of 4 in the S642A:Citrate 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:Citrate Complex of Aconitase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe755 b:42.4 occ:1.00 FE2 A:SF4755 0.0 42.4 1.0 SG A:CYS424 2.2 37.0 1.0 S3 A:SF4755 2.3 43.4 1.0 S4 A:SF4755 2.3 43.1 1.0 S1 A:SF4755 2.5 43.6 1.0 FE1 A:SF4755 2.6 43.1 1.0 FE3 A:SF4755 2.7 42.6 1.0 FE4 A:SF4755 2.8 44.0 1.0 CB A:CYS424 3.2 35.9 1.0 S2 A:SF4755 3.6 48.6 1.0 OB1 A:FLC756 4.1 36.2 1.0 NH1 A:ARG452 4.1 45.0 1.0 CB A:CYS421 4.4 31.1 1.0 O A:HOH990 4.4 45.7 1.0 CA A:CYS424 4.5 35.8 1.0 C A:CYS424 4.5 36.2 1.0 SG A:CYS421 4.6 31.6 1.0 O A:O1500 4.8 43.7 1.0 O A:CYS424 4.8 36.5 1.0 CG1 A:ILE425 4.9 37.4 1.0 N A:ILE425 4.9 36.5 1.0 SG A:CYS358 4.9 41.2 1.0

Iron binding site 3 out of 4 in the S642A:Citrate 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:Citrate Complex of Aconitase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe755 b:42.6 occ:1.00 FE3 A:SF4755 0.0 42.6 1.0 S2 A:SF4755 2.2 48.6 1.0 S4 A:SF4755 2.3 43.1 1.0 SG A:CYS421 2.3 31.6 1.0 S1 A:SF4755 2.5 43.6 1.0 FE2 A:SF4755 2.7 42.4 1.0 FE1 A:SF4755 2.8 43.1 1.0 FE4 A:SF4755 3.0 44.0 1.0 CB A:CYS421 3.1 31.1 1.0 NE2 A:HIS101 3.5 28.0 1.0 CE1 A:HIS101 3.7 28.1 1.0 S3 A:SF4755 3.9 43.4 1.0 CA A:CYS421 4.0 31.2 1.0 CG2 A:ILE145 4.0 25.2 1.0 CD2 A:HIS101 4.4 28.2 1.0 OHB A:FLC756 4.4 37.6 1.0 ND1 A:HIS101 4.6 28.4 1.0 OD1 A:ASP100 4.7 26.1 1.0 CB A:CYS358 4.7 41.1 1.0 N A:CYS421 4.8 30.5 1.0 SG A:CYS424 4.8 37.0 1.0 SG A:CYS358 4.9 41.2 1.0 CG1 A:ILE425 4.9 37.4 1.0 O A:O1500 5.0 43.7 1.0 CG A:HIS101 5.0 28.6 1.0

Iron binding site 4 out of 4 in the S642A:Citrate 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:Citrate Complex of Aconitase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe755 b:44.0 occ:1.00 FE4 A:SF4755 0.0 44.0 1.0 O A:O1500 2.2 43.7 1.0 S3 A:SF4755 2.3 43.4 1.0 S2 A:SF4755 2.3 48.6 1.0 OB1 A:FLC756 2.4 36.2 1.0 S1 A:SF4755 2.4 43.6 1.0 OHB A:FLC756 2.6 37.6 1.0 FE2 A:SF4755 2.8 42.4 1.0 FE1 A:SF4755 2.9 43.1 1.0 FE3 A:SF4755 3.0 42.6 1.0 CBC A:FLC756 3.2 37.1 1.0 CB A:FLC756 3.4 37.7 1.0 OD1 A:ASP165 4.0 27.3 1.0 ND1 A:HIS167 4.0 23.7 1.0 NE2 A:HIS101 4.0 28.0 1.0 S4 A:SF4755 4.1 43.1 1.0 OD2 A:ASP165 4.2 26.9 1.0 NH1 A:ARG452 4.3 45.0 1.0 OB2 A:FLC756 4.4 37.5 1.0 OA1 A:FLC756 4.4 38.7 1.0 CG A:ASP165 4.5 27.0 1.0 CG A:FLC756 4.6 37.7 1.0 CA A:FLC756 4.6 38.4 1.0 SG A:CYS424 4.7 37.0 1.0 CE1 A:HIS101 4.7 28.1 1.0 CAC A:FLC756 4.9 38.4 1.0 CE1 A:HIS167 4.9 23.5 1.0 CG A:HIS167 4.9 23.4 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