Iron in PDB 2fjd: Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct)

All present enzymatic activity of Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct):
1.8.99.2;

The structure of Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct), PDB code: 2fjd was solved by A.Schiffer, G.Fritz, P.M.Kroneck, U.Ermler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.84
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.600, 113.500, 193.900, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 18.2

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Iron atom in the Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct) (pdb code 2fjd). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 16 binding sites of Iron where determined in the Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct), PDB code: 2fjd:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 16 in the Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1100 b:12.7 occ:1.00 FE1 B:SF41100 0.0 12.7 1.0 S2 B:SF41100 2.3 11.7 1.0 S3 B:SF41100 2.3 12.3 1.0 S4 B:SF41100 2.3 11.7 1.0 SG B:CYS725 2.4 14.2 1.0 FE3 B:SF41100 2.6 12.1 1.0 FE4 B:SF41100 2.6 12.3 1.0 FE2 B:SF41100 2.7 11.2 1.0 CB B:CYS725 3.4 13.3 1.0 S1 B:SF41100 3.8 12.0 1.0 CA B:CYS725 3.9 12.9 1.0 CD B:PRO726 4.2 12.0 1.0 CD1 B:LEU729 4.2 10.3 1.0 CG B:LEU729 4.4 11.0 1.0 CB B:LEU729 4.4 11.6 1.0 C B:CYS725 4.6 11.4 1.0 N B:PRO726 4.6 13.3 1.0 SG B:CYS750 4.7 13.2 1.0 CG B:MET730 4.7 13.6 1.0 SG B:CYS753 4.8 14.8 1.0 N B:ASN727 4.9 9.1 1.0 SG B:CYS747 5.0 11.3 1.0

Iron binding site 2 out of 16 in the Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1100 b:11.2 occ:1.00 FE2 B:SF41100 0.0 11.2 1.0 S4 B:SF41100 2.2 11.7 1.0 S3 B:SF41100 2.2 12.3 1.0 S1 B:SF41100 2.3 12.0 1.0 SG B:CYS747 2.3 11.3 1.0 FE3 B:SF41100 2.7 12.1 1.0 FE4 B:SF41100 2.7 12.3 1.0 FE1 B:SF41100 2.7 12.7 1.0 CB B:CYS747 3.5 10.7 1.0 CA B:CYS747 3.8 11.4 1.0 S2 B:SF41100 3.8 11.7 1.0 N B:TRP748 4.0 11.8 1.0 N B:GLU749 4.0 10.4 1.0 CD1 B:LEU729 4.0 10.3 1.0 OG B:SER703 4.2 10.3 1.0 C B:CYS747 4.3 11.7 1.0 ND2 B:ASN741 4.4 12.4 1.0 CA B:GLU749 4.5 10.1 1.0 CB B:SER703 4.5 7.2 1.0 N B:CYS750 4.7 11.2 1.0 N B:SER703 4.8 10.7 1.0 SG B:CYS753 4.9 14.8 1.0 SG B:CYS725 4.9 14.2 1.0

Iron binding site 3 out of 16 in the Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1100 b:12.1 occ:1.00 FE3 B:SF41100 0.0 12.1 1.0 S2 B:SF41100 2.2 11.7 1.0 S4 B:SF41100 2.3 11.7 1.0 S1 B:SF41100 2.3 12.0 1.0 SG B:CYS750 2.4 13.2 1.0 FE1 B:SF41100 2.6 12.7 1.0 FE4 B:SF41100 2.7 12.3 1.0 FE2 B:SF41100 2.7 11.2 1.0 N B:CYS750 3.6 11.2 1.0 CB B:CYS750 3.6 10.6 1.0 S3 B:SF41100 3.8 12.3 1.0 N B:TYR751 3.9 10.9 1.0 CA B:CYS750 4.0 12.7 1.0 N B:SER752 4.2 11.7 1.0 C B:CYS750 4.3 11.6 1.0 CD B:PRO726 4.3 12.0 1.0 N B:GLU749 4.6 10.4 1.0 CB B:SER752 4.6 14.4 1.0 C B:GLU749 4.7 12.6 1.0 SG B:CYS747 4.7 11.3 1.0 SG B:CYS753 4.8 14.8 1.0 SG B:CYS725 4.8 14.2 1.0 CA B:TYR751 4.8 12.0 1.0 N B:CYS753 4.8 14.3 1.0 CA B:GLU749 4.9 10.1 1.0 OG B:SER752 4.9 15.3 1.0 CA B:SER752 5.0 13.6 1.0 C B:TYR751 5.0 13.1 1.0 N B:TRP748 5.0 11.8 1.0

Iron binding site 4 out of 16 in the Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1100 b:12.3 occ:1.00 FE4 B:SF41100 0.0 12.3 1.0 S2 B:SF41100 2.2 11.7 1.0 S3 B:SF41100 2.3 12.3 1.0 S1 B:SF41100 2.3 12.0 1.0 SG B:CYS753 2.4 14.8 1.0 FE1 B:SF41100 2.6 12.7 1.0 FE3 B:SF41100 2.7 12.1 1.0 FE2 B:SF41100 2.7 11.2 1.0 CB B:CYS753 3.3 13.7 1.0 S4 B:SF41100 3.9 11.7 1.0 OG B:SER703 3.9 10.3 1.0 N B:CYS753 3.9 14.3 1.0 CB B:SER703 4.0 7.2 1.0 CA B:CYS753 4.3 14.9 1.0 CG B:MET730 4.5 13.6 1.0 N B:SER752 4.7 11.7 1.0 SG B:CYS747 4.7 11.3 1.0 SG B:CYS750 4.7 13.2 1.0 SD B:MET730 4.7 16.6 1.0 SG B:CYS725 4.7 14.2 1.0 N B:TYR751 4.9 10.9 1.0

Iron binding site 5 out of 16 in the Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1110 b:22.5 occ:0.80 FE1 B:SF41110 0.0 22.5 0.8 S2 B:SF41110 2.2 21.8 0.8 S4 B:SF41110 2.3 24.2 0.8 S3 B:SF41110 2.4 23.3 0.8 SG B:CYS710 2.5 25.9 1.0 FE3 B:SF41110 2.7 21.7 0.8 FE4 B:SF41110 2.7 22.2 0.8 FE2 B:SF41110 2.8 24.3 0.5 CB B:CYS710 3.4 26.5 1.0 N B:GLY712 3.8 36.1 1.0 CA B:CYS710 3.9 28.0 1.0 S1 B:SF41110 4.0 22.8 0.8 CA B:GLY712 4.1 36.5 1.0 N B:ASP711 4.1 32.3 1.0 CB B:ALA739 4.2 13.7 1.0 N B:CYS713 4.3 38.9 1.0 C B:CYS710 4.4 30.2 1.0 N B:ALA739 4.5 17.4 1.0 C B:GLY712 4.5 37.6 1.0 CG1 B:VAL705 4.6 13.4 1.0 OD2 B:ASP711 4.6 39.0 1.0 C B:ASP711 4.8 36.6 1.0 SG B:CYS757 5.0 24.9 1.0 SG B:CYS721 5.0 23.4 1.0 CB B:ALA761 5.0 19.9 1.0

Iron binding site 6 out of 16 in the Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1110 b:24.3 occ:0.50 FE2 B:SF41110 0.0 24.3 0.5 S3 B:SF41110 2.3 23.3 0.8 S1 B:SF41110 2.3 22.8 0.8 S4 B:SF41110 2.4 24.2 0.8 SG B:CYS713 2.5 43.6 1.0 FE4 B:SF41110 2.7 22.2 0.8 FE3 B:SF41110 2.7 21.7 0.8 FE1 B:SF41110 2.8 22.5 0.8 CB B:CYS713 3.4 40.9 1.0 N B:CYS713 3.4 38.9 1.0 CA B:CYS713 3.6 41.0 1.0 S2 B:SF41110 3.8 21.8 0.8 C B:GLY712 4.1 37.6 1.0 OD2 B:ASP711 4.3 39.0 1.0 CG2 B:THR719 4.5 36.1 1.0 CA B:GLY712 4.6 36.5 1.0 N B:ALA720 4.7 29.1 1.0 N B:GLY712 4.8 36.1 1.0 CD B:PRO758 4.8 28.4 1.0 O B:GLY712 4.8 35.9 1.0 SG B:CYS757 4.8 24.9 1.0 SG B:CYS721 4.9 23.4 1.0

Iron binding site 7 out of 16 in the Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1110 b:21.7 occ:0.80 FE3 B:SF41110 0.0 21.7 0.8 S4 B:SF41110 2.2 24.2 0.8 S2 B:SF41110 2.2 21.8 0.8 S1 B:SF41110 2.3 22.8 0.8 SG B:CYS721 2.4 23.4 1.0 FE1 B:SF41110 2.7 22.5 0.8 FE2 B:SF41110 2.7 24.3 0.5 FE4 B:SF41110 2.7 22.2 0.8 CB B:CYS721 3.4 23.2 1.0 CB B:ALA739 3.8 13.7 1.0 S3 B:SF41110 3.9 23.3 0.8 N B:CYS721 4.1 23.9 1.0 CG2 B:THR719 4.1 36.1 1.0 CD1 B:ILE762 4.3 13.2 1.0 CA B:CYS721 4.4 22.3 1.0 SG B:CYS713 4.7 43.6 1.0 SG B:CYS710 4.9 25.9 1.0 SG B:CYS757 5.0 24.9 1.0 CG1 B:ILE762 5.0 12.6 1.0

Iron binding site 8 out of 16 in the Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct) within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1110 b:22.2 occ:0.80 FE4 B:SF41110 0.0 22.2 0.8 S2 B:SF41110 2.2 21.8 0.8 S3 B:SF41110 2.3 23.3 0.8 S1 B:SF41110 2.4 22.8 0.8 SG B:CYS757 2.5 24.9 1.0 FE2 B:SF41110 2.7 24.3 0.5 FE1 B:SF41110 2.7 22.5 0.8 FE3 B:SF41110 2.7 21.7 0.8 CB B:CYS757 3.4 22.0 1.0 S4 B:SF41110 3.8 24.2 0.8 CA B:CYS757 4.1 23.6 1.0 CD1 B:ILE762 4.4 13.2 1.0 CB B:ALA761 4.4 19.9 1.0 CG1 B:ILE762 4.4 12.6 1.0 CD B:PRO758 4.6 28.4 1.0 C B:CYS757 4.7 24.8 1.0 CB B:GLN759 4.9 29.0 1.0 N B:PRO758 4.9 27.4 1.0 SG B:CYS710 4.9 25.9 1.0 SG B:CYS721 4.9 23.4 1.0 SG B:CYS713 5.0 43.6 1.0 N B:ALA761 5.0 18.5 1.0 N B:GLN759 5.0 27.5 1.0

Iron binding site 9 out of 16 in the Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct) within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe3100 b:11.7 occ:1.00 FE1 D:SF43100 0.0 11.7 1.0 S2 D:SF43100 2.2 12.1 1.0 S4 D:SF43100 2.3 10.7 1.0 S3 D:SF43100 2.3 11.9 1.0 SG D:CYS2753 2.4 13.5 1.0 FE4 D:SF43100 2.6 11.6 1.0 FE3 D:SF43100 2.7 10.6 1.0 FE2 D:SF43100 2.7 12.0 1.0 CB D:CYS2753 3.4 11.7 1.0 OG D:SER2703 3.8 9.2 1.0 S1 D:SF43100 3.9 10.8 1.0 N D:CYS2753 4.0 13.0 1.0 CB D:SER2703 4.0 7.2 1.0 CA D:CYS2753 4.3 12.3 1.0 CG D:MET2730 4.5 11.9 1.0 SG D:CYS2747 4.7 10.9 1.0 N D:SER2752 4.7 11.3 1.0 SD D:MET2730 4.7 13.3 1.0 SG D:CYS2750 4.7 12.4 1.0 SG D:CYS2725 4.7 11.6 1.0 N D:TYR2751 4.9 10.2 1.0

Iron binding site 10 out of 16 in the Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Adenosine-5-Phosphosulfate Reductase in Complex with Sulfite (Covalent Adduct) within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe3100 b:12.0 occ:1.00 FE2 D:SF43100 0.0 12.0 1.0 S3 D:SF43100 2.3 11.9 1.0 S1 D:SF43100 2.3 10.8 1.0 S4 D:SF43100 2.3 10.7 1.0 SG D:CYS2750 2.4 12.4 1.0 FE4 D:SF43100 2.7 11.6 1.0 FE3 D:SF43100 2.7 10.6 1.0 FE1 D:SF43100 2.7 11.7 1.0 N D:CYS2750 3.5 7.8 1.0 CB D:CYS2750 3.5 11.6 1.0 S2 D:SF43100 3.8 12.1 1.0 N D:TYR2751 3.9 10.2 1.0 CA D:CYS2750 3.9 10.8 1.0 N D:SER2752 4.2 11.3 1.0 C D:CYS2750 4.2 11.2 1.0 CD D:PRO2726 4.3 12.6 1.0 N D:GLU2749 4.6 9.9 1.0 CB D:SER2752 4.6 12.2 1.0 C D:GLU2749 4.6 9.5 1.0 SG D:CYS2747 4.7 10.9 1.0 SG D:CYS2725 4.8 11.6 1.0 SG D:CYS2753 4.8 13.5 1.0 CA D:TYR2751 4.8 12.5 1.0 CA D:GLU2749 4.8 8.7 1.0 N D:CYS2753 4.9 13.0 1.0 OG D:SER2752 4.9 10.2 1.0 CA D:SER2752 5.0 12.5 1.0 C D:TYR2751 5.0 13.0 1.0 N D:TRP2748 5.0 9.8 1.0

A.Schiffer, G.Fritz, P.M.Kroneck, U.Ermler. Reaction Mechanism of the Iron-Sulfur Flavoenzyme Adenosine-5'-Phosphosulfate Reductase Based on the Structural Characterization of Different Enzymatic States Biochemistry V. 45 2960 2006.
ISSN: ISSN 0006-2960
PubMed: 16503650
DOI: 10.1021/BI0521689