Iron in PDB 6or8: An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase

All present enzymatic activity of An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase:
2.5.1.72;

The structure of An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase, PDB code: 6or8 was solved by O.A.Esakova, T.L.Grove, N.H.Yennawar, S.J.Booker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.63 / 1.65
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.393, 52.527, 53.393, 90.00, 114.39, 90.00
R / Rfree (%)	16.6 / 20.8

The binding sites of Iron atom in the An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase (pdb code 6or8). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase, PDB code: 6or8:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:9.2 occ:1.00 FE1 A:SF4401 0.0 9.2 1.0 S4 A:SF4401 2.2 9.8 1.0 S2 A:SF4401 2.2 8.9 1.0 S3 A:SF4401 2.2 9.5 1.0 SG A:CYS256 2.4 9.8 1.0 FE2 A:SF4401 2.7 10.3 1.0 FE3 A:SF4401 2.7 14.4 1.0 FE4 A:SF4401 2.8 9.1 1.0 CB A:CYS256 3.3 7.1 1.0 S1 A:SF4401 3.8 11.0 1.0 O A:HOH537 4.2 21.5 1.0 CG2 A:VAL172 4.4 13.0 1.0 CA A:CYS256 4.5 7.4 1.0 OAJ A:5XR402 4.7 25.1 1.0 SG A:CYS83 4.9 9.3 1.0 SG A:CYS170 4.9 9.2 1.0 CG A:MET259 5.0 10.6 1.0

Iron binding site 2 out of 4 in the An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:10.3 occ:1.00 FE2 A:SF4401 0.0 10.3 1.0 S4 A:SF4401 2.2 9.8 1.0 S1 A:SF4401 2.2 11.0 1.0 S3 A:SF4401 2.2 9.5 1.0 SG A:CYS83 2.3 9.3 1.0 FE3 A:SF4401 2.7 14.4 1.0 FE1 A:SF4401 2.7 9.2 1.0 FE4 A:SF4401 2.7 9.1 1.0 CB A:CYS83 3.3 10.2 1.0 CA A:CYS83 3.7 8.4 1.0 S2 A:SF4401 3.8 8.9 1.0 N A:ALA84 4.2 9.7 1.0 C A:CYS83 4.2 7.5 1.0 N A:MET85 4.4 11.1 1.0 CB A:MET85 4.5 9.7 0.5 CB A:MET85 4.6 9.7 0.5 OAJ A:5XR402 4.6 25.1 1.0 CE2 A:PHE60 4.6 11.3 1.0 SG A:CYS256 4.8 9.8 1.0 SG A:CYS170 4.9 9.2 1.0 N A:CYS83 5.0 9.9 1.0

Iron binding site 3 out of 4 in the An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:14.4 occ:1.00 FE3 A:SF4401 0.0 14.4 1.0 S2 A:SF4401 2.2 8.9 1.0 S1 A:SF4401 2.2 11.0 1.0 S4 A:SF4401 2.2 9.8 1.0 OAJ A:5XR402 2.3 25.1 1.0 FE2 A:SF4401 2.7 10.3 1.0 FE4 A:SF4401 2.7 9.1 1.0 OAI A:5XR402 2.7 24.2 1.0 FE1 A:SF4401 2.7 9.2 1.0 CAH A:5XR402 2.8 25.5 1.0 S3 A:SF4401 3.7 9.5 1.0 CAD A:5XR402 4.3 19.7 1.0 CE2 A:TYR23 4.3 12.3 1.0 ND2 A:ASN111 4.6 37.8 1.0 OE1 A:GLU198 4.6 29.9 1.0 SG A:CYS170 4.6 9.2 1.0 SG A:CYS83 4.6 9.3 1.0 SG A:CYS256 4.9 9.8 1.0 CD2 A:TYR23 4.9 12.0 1.0 CE1 A:HIS173 5.0 15.8 1.0

Iron binding site 4 out of 4 in the An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of An Unexpected Intermediate in the Reaction Catalyzed By Quinolinate Synthase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:9.1 occ:1.00 FE4 A:SF4401 0.0 9.1 1.0 S1 A:SF4401 2.2 11.0 1.0 S2 A:SF4401 2.2 8.9 1.0 S3 A:SF4401 2.2 9.5 1.0 SG A:CYS170 2.3 9.2 1.0 FE3 A:SF4401 2.7 14.4 1.0 FE2 A:SF4401 2.7 10.3 1.0 FE1 A:SF4401 2.8 9.2 1.0 CB A:CYS170 3.4 7.2 1.0 S4 A:SF4401 3.8 9.8 1.0 CG2 A:VAL172 4.0 13.0 1.0 OAI A:5XR402 4.3 24.2 1.0 OE1 A:GLU198 4.3 29.9 1.0 CA A:CYS170 4.3 8.6 1.0 CB A:VAL172 4.4 13.7 1.0 ND1 A:HIS173 4.5 10.7 1.0 CE1 A:HIS173 4.8 15.8 1.0 SG A:CYS83 4.8 9.3 1.0 OAJ A:5XR402 4.9 25.1 1.0 CB A:MET85 4.9 9.7 0.5 C A:CYS170 4.9 10.7 1.0 CB A:MET85 4.9 9.7 0.5 N A:VAL172 4.9 11.5 1.0 SG A:CYS256 4.9 9.8 1.0 CAH A:5XR402 5.0 25.5 1.0

O.A.Esakova, A.Silakov, T.L.Grove, D.M.Warui, N.H.Yennawar, S.J.Booker. An Unexpected Species Determined By X-Ray Crystallography That May Represent An Intermediate in the Reaction Catalyzed By Quinolinate Synthase. J.Am.Chem.Soc. V. 141 14142 2019.
ISSN: ESSN 1520-5126
PubMed: 31390192
DOI: 10.1021/JACS.9B02513