Iron in PDB 1b0k: S642A:Fluorocitrate Complex of Aconitase

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

The structure of S642A:Fluorocitrate Complex of Aconitase, PDB code: 1b0k 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 (°)	187.800, 72.300, 74.100, 90.00, 90.00, 77.60
R / Rfree (%)	17.2 / n/a

The binding sites of Iron atom in the S642A:Fluorocitrate Complex of Aconitase (pdb code 1b0k). 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:Fluorocitrate Complex of Aconitase, PDB code: 1b0k:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the S642A:Fluorocitrate 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:Fluorocitrate Complex of Aconitase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe755 b:23.9 occ:1.00 FE1 A:SF4755 0.0 23.9 1.0 SG A:CYS358 2.3 25.7 1.0 S3 A:SF4755 2.3 21.0 1.0 S4 A:SF4755 2.3 21.9 1.0 S2 A:SF4755 2.3 28.4 1.0 FE2 A:SF4755 2.6 20.5 1.0 FE3 A:SF4755 2.9 22.1 1.0 FE4 A:SF4755 3.1 27.6 1.0 CB A:CYS358 3.6 23.1 1.0 O A:O1100 3.7 20.8 1.0 N A:CYS358 3.8 20.5 1.0 S1 A:SF4755 3.9 17.8 1.0 CA A:CYS358 4.3 21.4 1.0 ND1 A:HIS167 4.4 15.7 1.0 ND2 A:ASN446 4.5 14.3 1.0 CB A:SER357 4.5 19.4 1.0 CG2 A:ILE145 4.6 11.8 1.0 CD2 A:HIS147 4.7 11.7 1.0 SG A:CYS424 4.7 22.4 1.0 CG A:HIS167 4.7 15.2 1.0 CB A:HIS167 4.8 14.0 1.0 C A:SER357 4.9 20.9 1.0 CA A:SER357 5.0 19.7 1.0 OB1 A:FLC756 5.0 21.2 1.0

Iron binding site 2 out of 4 in the S642A:Fluorocitrate 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:Fluorocitrate Complex of Aconitase 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 2.3 21.9 1.0 SG A:CYS424 2.3 22.4 1.0 S1 A:SF4755 2.3 17.8 1.0 S3 A:SF4755 2.4 21.0 1.0 FE1 A:SF4755 2.6 23.9 1.0 FE3 A:SF4755 2.7 22.1 1.0 FE4 A:SF4755 3.0 27.6 1.0 CB A:CYS424 3.4 19.6 1.0 S2 A:SF4755 3.7 28.4 1.0 OB1 A:FLC756 4.1 21.2 1.0 NH2 A:ARG452 4.1 25.4 1.0 CB A:SER357 4.3 19.4 1.0 CA A:CYS424 4.5 17.9 1.0 C A:CYS424 4.5 17.7 1.0 CB A:CYS421 4.6 16.6 1.0 SG A:CYS421 4.6 24.1 1.0 O A:O1100 4.6 20.8 1.0 O A:CYS424 4.7 17.6 1.0 SG A:CYS358 4.8 25.7 1.0 N A:ILE425 4.8 18.2 1.0 ND2 A:ASN446 4.9 14.3 1.0

Iron binding site 3 out of 4 in the S642A:Fluorocitrate 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:Fluorocitrate Complex of Aconitase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe755 b:22.1 occ:1.00 FE3 A:SF4755 0.0 22.1 1.0 SG A:CYS421 2.3 24.1 1.0 S1 A:SF4755 2.3 17.8 1.0 S4 A:SF4755 2.3 21.9 1.0 S2 A:SF4755 2.4 28.4 1.0 FE2 A:SF4755 2.7 20.5 1.0 FE1 A:SF4755 2.9 23.9 1.0 FE4 A:SF4755 3.1 27.6 1.0 CB A:CYS421 3.2 16.6 1.0 CE1 A:HIS101 3.6 16.5 1.0 NE2 A:HIS101 3.7 18.6 1.0 CA A:CYS421 3.9 16.3 1.0 S3 A:SF4755 4.0 21.0 1.0 CG2 A:ILE145 4.4 11.8 1.0 ND1 A:HIS101 4.4 17.4 1.0 OHB A:FLC756 4.4 16.3 1.0 CD2 A:HIS101 4.5 18.7 1.0 O A:O1100 4.6 20.8 1.0 N A:CYS421 4.7 15.7 1.0 SG A:CYS424 4.8 22.4 1.0 CG1 A:ILE425 4.8 20.1 1.0 SG A:CYS358 4.9 25.7 1.0 OB1 A:FLC756 4.9 21.2 1.0 CG A:HIS101 4.9 16.9 1.0 OD2 A:ASP100 5.0 11.9 1.0

Iron binding site 4 out of 4 in the S642A:Fluorocitrate 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:Fluorocitrate Complex of Aconitase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe755 b:27.6 occ:1.00 FE4 A:SF4755 0.0 27.6 1.0 O A:O1100 2.0 20.8 1.0 OB1 A:FLC756 2.1 21.2 1.0 S1 A:SF4755 2.3 17.8 1.0 S2 A:SF4755 2.4 28.4 1.0 S3 A:SF4755 2.4 21.0 1.0 OHB A:FLC756 2.6 16.3 1.0 FE2 A:SF4755 3.0 20.5 1.0 CBC A:FLC756 3.0 21.6 1.0 FE1 A:SF4755 3.1 23.9 1.0 FE3 A:SF4755 3.1 22.1 1.0 CB A:FLC756 3.3 22.8 1.0 CA A:FLC756 3.9 21.4 1.0 NE2 A:HIS101 4.0 18.6 1.0 OD2 A:ASP165 4.1 2.7 1.0 ND1 A:HIS167 4.1 15.7 1.0 OD1 A:ASP165 4.2 2.4 1.0 NH2 A:ARG452 4.2 25.4 1.0 OB2 A:FLC756 4.3 21.0 1.0 OA2 A:FLC756 4.3 16.5 1.0 S4 A:SF4755 4.3 21.9 1.0 CE1 A:HIS101 4.4 16.5 1.0 CG A:FLC756 4.5 24.6 1.0 CAC A:FLC756 4.6 19.9 1.0 CG A:ASP165 4.6 5.3 1.0 CE1 A:HIS167 4.9 16.3 1.0 NH1 A:ARG447 5.0 20.0 1.0 SG A:CYS424 5.0 22.4 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