Atomistry » Iron » PDB 6htk-6i93 » 6i0k
Atomistry »
  Iron »
    PDB 6htk-6i93 »
      6i0k »

Iron in PDB 6i0k: Structure of Quinolinate Synthase in Complex with 4-Mercaptophthalic Acid

Enzymatic activity of Structure of Quinolinate Synthase in Complex with 4-Mercaptophthalic Acid

All present enzymatic activity of Structure of Quinolinate Synthase in Complex with 4-Mercaptophthalic Acid:
2.5.1.72;

Protein crystallography data

The structure of Structure of Quinolinate Synthase in Complex with 4-Mercaptophthalic Acid, PDB code: 6i0k was solved by A.Volbeda, J.C.Fontecilla-Camps, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.80 / 1.64
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 55.700, 48.380, 60.640, 90.00, 107.66, 90.00
R / Rfree (%) 15.6 / 20.6

Other elements in 6i0k:

The structure of Structure of Quinolinate Synthase in Complex with 4-Mercaptophthalic Acid also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Quinolinate Synthase in Complex with 4-Mercaptophthalic Acid (pdb code 6i0k). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of Quinolinate Synthase in Complex with 4-Mercaptophthalic Acid, PDB code: 6i0k:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 6i0k

Go back to Iron Binding Sites List in 6i0k
Iron binding site 1 out of 4 in the Structure of Quinolinate Synthase in Complex with 4-Mercaptophthalic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Quinolinate Synthase in Complex with 4-Mercaptophthalic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe301

b:28.8
occ:1.00
 FE1 A:SF4301 0.0 28.8 1.0
SG A:CYS168 2.2 26.9 1.0
S4 A:SF4301 2.3 29.0 1.0
S2 A:SF4301 2.4 27.6 1.0
S3 A:SF4301 2.4 29.7 1.0
FE3 A:SF4301 2.7 27.0 1.0
FE4 A:SF4301 2.8 27.8 1.0
FE2 A:SF4301 2.8 28.5 1.0
CB A:CYS168 3.4 27.5 1.0
S1 A:SF4301 4.0 26.7 1.0
CG2 A:VAL170 4.1 32.0 1.0
CA A:CYS168 4.2 30.0 1.0
CB A:VAL170 4.3 32.0 1.0
ND1 A:HIS171 4.6 29.5 1.0
CD A:PRO169 4.8 35.7 1.0
OE1 A:GLU195 4.8 42.5 1.0
SG A:CYS81 4.8 27.6 1.0
C A:CYS168 4.9 32.7 1.0
N A:VAL170 4.9 29.3 1.0
S A:GZ8302 4.9 21.4 1.0
CE1 A:HIS171 4.9 29.5 1.0
SG A:CYS254 5.0 26.5 1.0

Iron binding site 2 out of 4 in 6i0k

Go back to Iron Binding Sites List in 6i0k
Iron binding site 2 out of 4 in the Structure of Quinolinate Synthase in Complex with 4-Mercaptophthalic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Quinolinate Synthase in Complex with 4-Mercaptophthalic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe301

b:28.5
occ:1.00
 FE2 A:SF4301 0.0 28.5 1.0
S3 A:SF4301 2.3 29.7 1.0
S1 A:SF4301 2.4 26.7 1.0
SG A:CYS254 2.4 26.5 1.0
S4 A:SF4301 2.4 29.0 1.0
FE4 A:SF4301 2.8 27.8 1.0
FE3 A:SF4301 2.8 27.0 1.0
FE1 A:SF4301 2.8 28.8 1.0
CB A:CYS254 3.5 26.7 1.0
S2 A:SF4301 4.0 27.6 1.0
CG2 A:VAL170 4.2 32.0 1.0
O A:HOH567 4.2 33.7 1.0
CA A:CYS254 4.5 24.6 1.0
S A:GZ8302 4.7 21.4 1.0
SG A:CYS168 4.8 26.9 1.0
CG A:MET257 4.9 21.5 1.0
SG A:CYS81 5.0 27.6 1.0

Iron binding site 3 out of 4 in 6i0k

Go back to Iron Binding Sites List in 6i0k
Iron binding site 3 out of 4 in the Structure of Quinolinate Synthase in Complex with 4-Mercaptophthalic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Quinolinate Synthase in Complex with 4-Mercaptophthalic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe301

b:27.0
occ:1.00
 FE3 A:SF4301 0.0 27.0 1.0
S A:GZ8302 2.2 21.4 1.0
S2 A:SF4301 2.3 27.6 1.0
S4 A:SF4301 2.3 29.0 1.0
S1 A:SF4301 2.4 26.7 1.0
FE4 A:SF4301 2.7 27.8 1.0
FE1 A:SF4301 2.7 28.8 1.0
FE2 A:SF4301 2.8 28.5 1.0
C6 A:GZ8302 3.4 19.4 1.0
C5 A:GZ8302 3.7 19.4 1.0
ND2 A:ASN109 3.9 33.2 1.0
S3 A:SF4301 3.9 29.7 1.0
CE2 A:PHE21 4.5 20.9 1.0
C1 A:GZ8302 4.6 20.6 1.0
SG A:CYS81 4.7 27.6 1.0
CD2 A:PHE21 4.7 21.6 1.0
SG A:CYS168 4.7 26.9 1.0
SG A:CYS254 4.8 26.5 1.0
CE A:MET257 4.9 25.4 1.0

Iron binding site 4 out of 4 in 6i0k

Go back to Iron Binding Sites List in 6i0k
Iron binding site 4 out of 4 in the Structure of Quinolinate Synthase in Complex with 4-Mercaptophthalic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Quinolinate Synthase in Complex with 4-Mercaptophthalic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe301

b:27.8
occ:1.00
 FE4 A:SF4301 0.0 27.8 1.0
S1 A:SF4301 2.3 26.7 1.0
SG A:CYS81 2.3 27.6 1.0
S2 A:SF4301 2.4 27.6 1.0
S3 A:SF4301 2.4 29.7 1.0
FE3 A:SF4301 2.7 27.0 1.0
FE2 A:SF4301 2.8 28.5 1.0
FE1 A:SF4301 2.8 28.8 1.0
CB A:CYS81 3.3 28.2 1.0
CA A:CYS81 3.8 26.1 1.0
S4 A:SF4301 3.9 29.0 1.0
S A:GZ8302 4.4 21.4 1.0
C A:CYS81 4.5 26.7 1.0
CB A:MET83 4.5 29.3 1.0
CD A:PRO82 4.6 29.2 1.0
N A:MET83 4.7 30.5 1.0
N A:PRO82 4.7 27.0 1.0
ND2 A:ASN109 4.8 33.2 1.0
SG A:CYS168 4.8 26.9 1.0
CE A:MET83 4.9 35.1 1.0
SG A:CYS254 4.9 26.5 1.0
CE2 A:PHE58 5.0 23.7 1.0

Reference:

J.Saez Cabodevilla, A.Volbeda, O.Hamelin, J.M.Latour, O.Gigarel, M.Clemancey, C.Darnault, D.Reichmann, P.Amara, J.C.Fontecilla-Camps, S.Ollagnier De Choudens. Design of Specific Inhibitors of Quinolinate Synthase Based on [4FE-4S] Cluster Coordination. Chem.Commun.(Camb.) V. 55 3725 2019.
ISSN: ESSN 1364-548X
PubMed: 30855610
DOI: 10.1039/C8CC09023H
Page generated: Tue Aug 6 21:55:12 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy