Iron in PDB 1b0m: Aconitase R644Q:Fluorocitrate Complex

All present enzymatic activity of Aconitase R644Q:Fluorocitrate Complex:
4.2.1.3;

The structure of Aconitase R644Q:Fluorocitrate Complex, PDB code: 1b0m 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	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	176.900, 71.900, 73.000, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / n/a

The binding sites of Iron atom in the Aconitase R644Q:Fluorocitrate Complex (pdb code 1b0m). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Aconitase R644Q:Fluorocitrate Complex, PDB code: 1b0m:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Aconitase R644Q:Fluorocitrate Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Aconitase R644Q:Fluorocitrate Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe755 b:24.0 occ:1.00 FE1 A:SF4755 0.0 24.0 1.0 S3 A:SF4755 2.3 40.2 1.0 S4 A:SF4755 2.3 20.3 1.0 S2 A:SF4755 2.4 22.8 1.0 SG A:CYS421 2.4 18.4 1.0 FE3 A:SF4755 2.7 24.1 1.0 FE4 A:SF4755 2.7 24.1 1.0 FE2 A:SF4755 2.8 24.7 1.0 CB A:CYS421 3.1 16.7 1.0 CA A:CYS421 3.9 13.7 1.0 CE1 A:HIS101 3.9 13.5 1.0 CG2 A:ILE145 3.9 9.5 1.0 S1 A:SF4755 3.9 23.4 1.0 NE2 A:HIS101 4.0 15.4 1.0 OHB A:FLC756 4.3 30.0 1.0 O A:HOH757 4.7 26.3 1.0 N A:CYS421 4.7 12.3 1.0 SG A:CYS424 4.7 22.4 1.0 CB A:CYS424 4.7 18.1 1.0 ND1 A:HIS101 4.7 11.7 1.0 OD2 A:ASP100 4.9 5.5 1.0 SG A:CYS358 5.0 21.4 1.0 C A:CYS421 5.0 13.8 1.0 CD2 A:HIS101 5.0 12.6 1.0

Iron binding site 2 out of 4 in the Aconitase R644Q:Fluorocitrate Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Aconitase R644Q:Fluorocitrate Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe755 b:24.7 occ:1.00 FE2 A:SF4755 0.0 24.7 1.0 O A:HOH757 2.1 26.3 1.0 S3 A:SF4755 2.3 40.2 1.0 S1 A:SF4755 2.4 23.4 1.0 S4 A:SF4755 2.5 20.3 1.0 FE4 A:SF4755 2.8 24.1 1.0 FE1 A:SF4755 2.8 24.0 1.0 FE3 A:SF4755 2.8 24.1 1.0 OHB A:FLC756 3.0 30.0 1.0 ND1 A:HIS167 4.0 5.0 1.0 CBC A:FLC756 4.0 31.5 1.0 OD1 A:ASP165 4.0 2.0 1.0 OB2 A:FLC756 4.0 31.0 1.0 CB A:FLC756 4.1 29.9 1.0 O A:HOH968 4.1 37.1 1.0 S2 A:SF4755 4.1 22.8 1.0 OD2 A:ASP165 4.3 2.0 1.0 CB A:HIS167 4.4 4.9 1.0 CG A:HIS167 4.5 8.1 1.0 OB1 A:FLC756 4.5 32.2 1.0 CG A:ASP165 4.6 2.0 1.0 NE2 A:HIS101 4.6 15.4 1.0 CE1 A:HIS101 4.6 13.5 1.0 CA A:FLC756 4.7 25.9 1.0 SG A:CYS424 4.8 22.4 1.0 SG A:CYS358 4.9 21.4 1.0 SG A:CYS421 5.0 18.4 1.0 NH2 A:ARG452 5.0 32.5 1.0

Iron binding site 3 out of 4 in the Aconitase R644Q:Fluorocitrate Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Aconitase R644Q:Fluorocitrate Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe755 b:24.1 occ:1.00 FE3 A:SF4755 0.0 24.1 1.0 SG A:CYS424 2.2 22.4 1.0 S2 A:SF4755 2.4 22.8 1.0 S1 A:SF4755 2.4 23.4 1.0 S4 A:SF4755 2.4 20.3 1.0 FE1 A:SF4755 2.7 24.0 1.0 FE4 A:SF4755 2.7 24.1 1.0 FE2 A:SF4755 2.8 24.7 1.0 CB A:CYS424 3.1 18.1 1.0 O A:HOH968 3.4 37.1 1.0 S3 A:SF4755 3.9 40.2 1.0 CA A:CYS424 4.3 19.2 1.0 CB A:SER357 4.4 17.1 1.0 C A:CYS424 4.4 19.2 1.0 OD1 A:ASN446 4.6 17.4 1.0 O A:CYS424 4.6 21.4 1.0 OG A:SER357 4.7 19.1 1.0 O A:HOH757 4.7 26.3 1.0 CB A:CYS421 4.7 16.7 1.0 N A:ILE425 4.9 18.8 1.0 SG A:CYS421 4.9 18.4 1.0 SG A:CYS358 4.9 21.4 1.0 NH2 A:ARG452 4.9 32.5 1.0 ND2 A:ASN446 4.9 15.9 1.0

Iron binding site 4 out of 4 in the Aconitase R644Q:Fluorocitrate Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Aconitase R644Q:Fluorocitrate Complex 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 S1 A:SF4755 2.3 23.4 1.0 S3 A:SF4755 2.3 40.2 1.0 SG A:CYS358 2.4 21.4 1.0 S2 A:SF4755 2.4 22.8 1.0 FE3 A:SF4755 2.7 24.1 1.0 FE1 A:SF4755 2.7 24.0 1.0 FE2 A:SF4755 2.8 24.7 1.0 CB A:CYS358 3.6 16.3 1.0 N A:CYS358 3.9 16.8 1.0 CG2 A:ILE145 4.0 9.5 1.0 S4 A:SF4755 4.0 20.3 1.0 CD2 A:HIS147 4.2 4.8 1.0 O A:HOH757 4.3 26.3 1.0 CA A:CYS358 4.3 16.1 1.0 CB A:HIS167 4.7 4.9 1.0 SG A:CYS424 4.7 22.4 1.0 ND2 A:ASN446 4.8 15.9 1.0 NE2 A:HIS147 4.8 6.7 1.0 CB A:SER357 4.9 17.1 1.0 SG A:CYS421 4.9 18.4 1.0 OG A:SER357 4.9 19.1 1.0 N A:THR359 5.0 15.2 1.0 ND2 A:ASN258 5.0 8.8 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