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Iron in PDB 7p4q: Structure of the Quinolinate Synthase S124A Variant Complexed with Citrate

Enzymatic activity of Structure of the Quinolinate Synthase S124A Variant Complexed with Citrate

All present enzymatic activity of Structure of the Quinolinate Synthase S124A Variant Complexed with Citrate:
2.5.1.72;

Protein crystallography data

The structure of Structure of the Quinolinate Synthase S124A Variant Complexed with Citrate, PDB code: 7p4q was solved by A.Volbeda, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 59.15 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 55.74, 49.33, 62.24, 90, 108.14, 90
R / Rfree (%) 17.9 / 22.3

Other elements in 7p4q:

The structure of Structure of the Quinolinate Synthase S124A Variant Complexed with Citrate also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Structure of the Quinolinate Synthase S124A Variant Complexed with Citrate (pdb code 7p4q). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 7 binding sites of Iron where determined in the Structure of the Quinolinate Synthase S124A Variant Complexed with Citrate, PDB code: 7p4q:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7;

Iron binding site 1 out of 7 in 7p4q

Go back to Iron Binding Sites List in 7p4q
Iron binding site 1 out of 7 in the Structure of the Quinolinate Synthase S124A Variant Complexed with Citrate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of the Quinolinate Synthase S124A Variant Complexed with Citrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe301

b:39.1
occ:0.65
 FE1 A:SF4301 0.0 39.1 0.7
FE1 A:F3S303 0.3 41.2 0.3
S3 A:F3S303 2.2 48.2 0.3
S4 A:SF4301 2.3 31.2 0.7
S3 A:SF4301 2.3 48.9 0.7
S2 A:SF4301 2.3 46.7 0.7
S2 A:F3S303 2.4 47.2 0.3
S1 A:F3S303 2.4 32.6 0.3
SG A:CYS168 2.4 40.4 1.0
FE4 A:F3S303 2.7 48.1 0.3
FE3 A:SF4301 2.7 40.7 0.7
FE3 A:F3S303 2.7 37.9 0.3
FE2 A:SF4301 2.8 38.0 0.7
FE4 A:SF4301 2.8 48.9 0.7
CB A:CYS168 3.4 36.5 1.0
S1 A:SF4301 3.9 47.6 0.7
S4 A:F3S303 4.0 42.0 0.3
CG2 A:VAL170 4.1 37.7 1.0
CA A:CYS168 4.2 34.4 1.0
CB A:VAL170 4.3 37.8 1.0
OA1 A:FLC302 4.4 44.1 1.0
OE1 A:GLU195 4.6 46.6 1.0
ND1 A:HIS171 4.6 33.0 1.0
N A:VAL170 4.7 37.2 1.0
C A:CYS168 4.8 37.1 1.0
CD A:PRO169 4.8 40.5 1.0
CE1 A:HIS171 4.9 26.3 1.0
N A:PRO169 4.9 39.8 1.0
OE2 A:GLU195 4.9 62.5 1.0

Iron binding site 2 out of 7 in 7p4q

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Iron binding site 2 out of 7 in the Structure of the Quinolinate Synthase S124A Variant Complexed with Citrate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of the Quinolinate Synthase S124A Variant Complexed with Citrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe301

b:38.0
occ:0.65
 FE2 A:SF4301 0.0 38.0 0.7
FE3 A:F3S303 0.0 37.9 0.3
S1 A:F3S303 2.2 32.6 0.3
S4 A:SF4301 2.3 31.2 0.7
S3 A:SF4301 2.3 48.9 0.7
S1 A:SF4301 2.3 47.6 0.7
S4 A:F3S303 2.3 42.0 0.3
S3 A:F3S303 2.3 48.2 0.3
SG A:CYS254 2.5 29.7 1.0
FE1 A:F3S303 2.7 41.2 0.3
FE4 A:F3S303 2.7 48.1 0.3
FE3 A:SF4301 2.7 40.7 0.7
FE1 A:SF4301 2.8 39.1 0.7
FE4 A:SF4301 2.8 48.9 0.7
CB A:CYS254 3.4 23.3 1.0
S2 A:SF4301 3.9 46.7 0.7
S2 A:F3S303 3.9 47.2 0.3
CG2 A:VAL170 4.3 37.7 1.0
O A:HOH598 4.4 32.8 1.0
CA A:CYS254 4.6 30.5 1.0
CG A:MET257 4.9 24.1 1.0
SG A:CYS81 5.0 44.1 1.0

Iron binding site 3 out of 7 in 7p4q

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Iron binding site 3 out of 7 in the Structure of the Quinolinate Synthase S124A Variant Complexed with Citrate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of the Quinolinate Synthase S124A Variant Complexed with Citrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe301

b:40.7
occ:0.65
 FE3 A:SF4301 0.0 40.7 0.7
S1 A:F3S303 2.0 32.6 0.3
S2 A:SF4301 2.3 46.7 0.7
S1 A:SF4301 2.3 47.6 0.7
S4 A:SF4301 2.3 31.2 0.7
FE1 A:F3S303 2.5 41.2 0.3
S2 A:F3S303 2.5 47.2 0.3
FE3 A:F3S303 2.7 37.9 0.3
FE4 A:SF4301 2.7 48.9 0.7
FE1 A:SF4301 2.7 39.1 0.7
FE2 A:SF4301 2.7 38.0 0.7
S4 A:F3S303 2.8 42.0 0.3
OA1 A:FLC302 2.9 44.1 1.0
FE4 A:F3S303 3.0 48.1 0.3
OA2 A:FLC302 3.0 48.4 1.0
CAC A:FLC302 3.2 44.6 1.0
S3 A:SF4301 3.9 48.9 0.7
ND2 A:ASN109 3.9 46.6 1.0
S3 A:F3S303 4.0 48.2 0.3
CE2 A:TYR21 4.1 24.1 1.0
CD2 A:TYR21 4.4 23.3 1.0
CA A:FLC302 4.4 42.1 1.0
SG A:CYS168 4.8 40.4 1.0
SG A:CYS254 4.8 29.7 1.0
SG A:CYS81 4.8 44.1 1.0
CE A:MET257 4.9 23.7 1.0
OE1 A:GLU195 5.0 46.6 1.0

Iron binding site 4 out of 7 in 7p4q

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Iron binding site 4 out of 7 in the Structure of the Quinolinate Synthase S124A Variant Complexed with Citrate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of the Quinolinate Synthase S124A Variant Complexed with Citrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe301

b:48.9
occ:0.65
 FE4 A:SF4301 0.0 48.9 0.7
FE4 A:F3S303 0.4 48.1 0.3
S2 A:F3S303 2.0 47.2 0.3
S4 A:F3S303 2.2 42.0 0.3
S1 A:SF4301 2.3 47.6 0.7
S2 A:SF4301 2.3 46.7 0.7
S3 A:SF4301 2.3 48.9 0.7
SG A:CYS81 2.5 44.1 1.0
S3 A:F3S303 2.6 48.2 0.3
FE3 A:F3S303 2.7 37.9 0.3
FE1 A:F3S303 2.7 41.2 0.3
FE3 A:SF4301 2.7 40.7 0.7
FE1 A:SF4301 2.8 39.1 0.7
FE2 A:SF4301 2.8 38.0 0.7
CB A:CYS81 3.6 36.3 1.0
ND2 A:ASN109 3.8 46.6 1.0
S1 A:F3S303 3.8 32.6 0.3
S4 A:SF4301 3.9 31.2 0.7
CA A:CYS81 4.1 29.7 1.0
OD1 A:ASN109 4.4 47.5 1.0
CD A:PRO82 4.4 32.8 1.0
CG A:ASN109 4.5 47.1 1.0
CB A:MET83 4.6 43.0 1.0
C A:CYS81 4.7 32.1 1.0
N A:PRO82 4.7 29.3 1.0
OA2 A:FLC302 4.8 48.4 1.0
N A:MET83 4.8 41.0 1.0
SG A:CYS168 5.0 40.4 1.0

Iron binding site 5 out of 7 in 7p4q

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Iron binding site 5 out of 7 in the Structure of the Quinolinate Synthase S124A Variant Complexed with Citrate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Structure of the Quinolinate Synthase S124A Variant Complexed with Citrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe303

b:41.2
occ:0.35
 FE1 A:F3S303 0.0 41.2 0.3
FE1 A:SF4301 0.3 39.1 0.7
S4 A:SF4301 2.1 31.2 0.7
S2 A:SF4301 2.2 46.7 0.7
S1 A:F3S303 2.2 32.6 0.3
S2 A:F3S303 2.3 47.2 0.3
S3 A:F3S303 2.3 48.2 0.3
S3 A:SF4301 2.4 48.9 0.7
FE3 A:SF4301 2.5 40.7 0.7
SG A:CYS168 2.6 40.4 1.0
FE3 A:F3S303 2.7 37.9 0.3
FE2 A:SF4301 2.7 38.0 0.7
FE4 A:F3S303 2.7 48.1 0.3
FE4 A:SF4301 2.7 48.9 0.7
CB A:CYS168 3.5 36.5 1.0
S1 A:SF4301 3.7 47.6 0.7
S4 A:F3S303 3.9 42.0 0.3
OA1 A:FLC302 4.2 44.1 1.0
CG2 A:VAL170 4.2 37.7 1.0
CB A:VAL170 4.3 37.8 1.0
CA A:CYS168 4.4 34.4 1.0
OE1 A:GLU195 4.5 46.6 1.0
ND1 A:HIS171 4.6 33.0 1.0
CE1 A:HIS171 4.8 26.3 1.0
N A:VAL170 4.9 37.2 1.0
OE2 A:GLU195 4.9 62.5 1.0
SG A:CYS254 5.0 29.7 1.0
C A:CYS168 5.0 37.1 1.0
CAC A:FLC302 5.0 44.6 1.0

Iron binding site 6 out of 7 in 7p4q

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Iron binding site 6 out of 7 in the Structure of the Quinolinate Synthase S124A Variant Complexed with Citrate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Structure of the Quinolinate Synthase S124A Variant Complexed with Citrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe303

b:37.9
occ:0.35
 FE3 A:F3S303 0.0 37.9 0.3
FE2 A:SF4301 0.0 38.0 0.7
S1 A:F3S303 2.2 32.6 0.3
S1 A:SF4301 2.3 47.6 0.7
S3 A:SF4301 2.3 48.9 0.7
S4 A:F3S303 2.3 42.0 0.3
S4 A:SF4301 2.3 31.2 0.7
S3 A:F3S303 2.3 48.2 0.3
SG A:CYS254 2.5 29.7 1.0
FE4 A:F3S303 2.6 48.1 0.3
FE1 A:F3S303 2.7 41.2 0.3
FE4 A:SF4301 2.7 48.9 0.7
FE3 A:SF4301 2.7 40.7 0.7
FE1 A:SF4301 2.7 39.1 0.7
CB A:CYS254 3.5 23.3 1.0
S2 A:SF4301 3.9 46.7 0.7
S2 A:F3S303 3.9 47.2 0.3
CG2 A:VAL170 4.3 37.7 1.0
O A:HOH598 4.4 32.8 1.0
CA A:CYS254 4.6 30.5 1.0
CG A:MET257 4.9 24.1 1.0
SG A:CYS81 5.0 44.1 1.0
CD A:PRO82 5.0 32.8 1.0
SG A:CYS168 5.0 40.4 1.0

Iron binding site 7 out of 7 in 7p4q

Go back to Iron Binding Sites List in 7p4q
Iron binding site 7 out of 7 in the Structure of the Quinolinate Synthase S124A Variant Complexed with Citrate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Structure of the Quinolinate Synthase S124A Variant Complexed with Citrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe303

b:48.1
occ:0.35
 FE4 A:F3S303 0.0 48.1 0.3
FE4 A:SF4301 0.4 48.9 0.7
S3 A:SF4301 2.0 48.9 0.7
S2 A:F3S303 2.3 47.2 0.3
S4 A:F3S303 2.3 42.0 0.3
S3 A:F3S303 2.3 48.2 0.3
S1 A:SF4301 2.4 47.6 0.7
S2 A:SF4301 2.5 46.7 0.7
SG A:CYS81 2.5 44.1 1.0
FE3 A:F3S303 2.6 37.9 0.3
FE2 A:SF4301 2.7 38.0 0.7
FE1 A:F3S303 2.7 41.2 0.3
FE1 A:SF4301 2.7 39.1 0.7
FE3 A:SF4301 3.0 40.7 0.7
CB A:CYS81 3.6 36.3 1.0
S1 A:F3S303 3.9 32.6 0.3
S4 A:SF4301 3.9 31.2 0.7
CA A:CYS81 4.0 29.7 1.0
CD A:PRO82 4.1 32.8 1.0
ND2 A:ASN109 4.1 46.6 1.0
N A:PRO82 4.5 29.3 1.0
CB A:MET83 4.5 43.0 1.0
C A:CYS81 4.5 32.1 1.0
N A:MET83 4.6 41.0 1.0
OD1 A:ASN109 4.6 47.5 1.0
CG A:ASN109 4.8 47.1 1.0
SG A:CYS168 4.9 40.4 1.0
SG A:CYS254 5.0 29.7 1.0

Reference:

H.Basbous, A.Volbeda, P.Amara, R.Rohac, L.Martin, S.Ollagnier De Choudens, J.C.Fontecilla-Camps. Essential Transient Extension of the Active Site Cavity During Quinolinic Acid Synthesis By Nada To Be Published.
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