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Iron in PDB 3f7t: Structure of Active Isph Shows A Novel Fold with A [3FE-4S] Cluster in the Catalytic Centre

Enzymatic activity of Structure of Active Isph Shows A Novel Fold with A [3FE-4S] Cluster in the Catalytic Centre

All present enzymatic activity of Structure of Active Isph Shows A Novel Fold with A [3FE-4S] Cluster in the Catalytic Centre:
1.17.1.2;

Protein crystallography data

The structure of Structure of Active Isph Shows A Novel Fold with A [3FE-4S] Cluster in the Catalytic Centre, PDB code: 3f7t was solved by T.Graewert, J.Eppinger, F.Rohdich, A.Bacher, W.Eisenreich, M.Groll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 15.00 / 1.80
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 83.470, 83.470, 215.450, 90.00, 90.00, 120.00
R / Rfree (%) 19.9 / 23.8

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Active Isph Shows A Novel Fold with A [3FE-4S] Cluster in the Catalytic Centre (pdb code 3f7t). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the Structure of Active Isph Shows A Novel Fold with A [3FE-4S] Cluster in the Catalytic Centre, PDB code: 3f7t:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in 3f7t

Go back to Iron Binding Sites List in 3f7t
Iron binding site 1 out of 6 in the Structure of Active Isph Shows A Novel Fold with A [3FE-4S] Cluster in the Catalytic Centre


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Active Isph Shows A Novel Fold with A [3FE-4S] Cluster in the Catalytic Centre within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe999

b:21.8
occ:1.00
 FE1 A:F3S999 0.0 21.8 1.0
S1 A:F3S999 2.2 21.2 1.0
SG A:CYS197 2.3 29.0 1.0
S2 A:F3S999 2.3 18.8 1.0
S3 A:F3S999 2.4 23.1 1.0
FE4 A:F3S999 2.7 23.1 1.0
FE3 A:F3S999 2.7 22.3 1.0
CB A:CYS197 3.4 30.3 1.0
O A:HOH501 3.7 26.4 1.0
S4 A:F3S999 3.9 19.1 1.0
CB A:ALA199 4.2 23.8 1.0
OG1 A:THR167 4.3 30.2 1.0
OG1 A:THR200 4.5 28.0 1.0
CB A:THR167 4.5 27.8 1.0
O A:HOH352 4.6 29.9 1.0
SG A:CYS12 4.6 26.9 1.0
SG A:CYS96 4.8 29.2 1.0
CD2 A:LEU98 4.8 26.1 1.0
CA A:CYS197 4.9 30.1 1.0
CG2 A:THR168 4.9 25.8 1.0

Iron binding site 2 out of 6 in 3f7t

Go back to Iron Binding Sites List in 3f7t
Iron binding site 2 out of 6 in the Structure of Active Isph Shows A Novel Fold with A [3FE-4S] Cluster in the Catalytic Centre


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Active Isph Shows A Novel Fold with A [3FE-4S] Cluster in the Catalytic Centre within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe999

b:22.3
occ:1.00
 FE3 A:F3S999 0.0 22.3 1.0
S4 A:F3S999 2.2 19.1 1.0
SG A:CYS12 2.3 26.9 1.0
S1 A:F3S999 2.3 21.2 1.0
S3 A:F3S999 2.3 23.1 1.0
FE4 A:F3S999 2.7 23.1 1.0
FE1 A:F3S999 2.7 21.8 1.0
CB A:CYS12 3.4 29.1 1.0
S2 A:F3S999 4.1 18.8 1.0
O A:HOH501 4.2 26.4 1.0
CG2 A:VAL15 4.2 24.2 1.0
N A:VAL15 4.2 27.1 1.0
CA A:GLY14 4.3 26.4 1.0
N A:GLY14 4.3 26.4 1.0
CB A:ALA268 4.5 27.6 1.0
SG A:CYS96 4.6 29.2 1.0
C A:GLY14 4.6 27.6 1.0
CB A:ALA199 4.8 23.8 1.0
CA A:CYS12 4.8 29.9 1.0
SG A:CYS197 4.8 29.0 1.0
O4 A:POP998 5.0 31.6 1.0
C A:CYS12 5.0 29.5 1.0

Iron binding site 3 out of 6 in 3f7t

Go back to Iron Binding Sites List in 3f7t
Iron binding site 3 out of 6 in the Structure of Active Isph Shows A Novel Fold with A [3FE-4S] Cluster in the Catalytic Centre


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Active Isph Shows A Novel Fold with A [3FE-4S] Cluster in the Catalytic Centre within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe999

b:23.1
occ:1.00
 FE4 A:F3S999 0.0 23.1 1.0
SG A:CYS96 2.3 29.2 1.0
S4 A:F3S999 2.3 19.1 1.0
S2 A:F3S999 2.3 18.8 1.0
S3 A:F3S999 2.4 23.1 1.0
FE1 A:F3S999 2.7 21.8 1.0
FE3 A:F3S999 2.7 22.3 1.0
CB A:CYS96 3.1 27.9 1.0
S1 A:F3S999 3.9 21.2 1.0
O A:HOH501 4.1 26.4 1.0
O A:HOH358 4.1 43.1 1.0
CA A:GLY14 4.3 26.4 1.0
CB A:LEU98 4.3 30.2 1.0
CD2 A:LEU98 4.4 26.1 1.0
CA A:CYS96 4.6 29.2 1.0
N A:GLY14 4.6 26.4 1.0
SG A:CYS197 4.6 29.0 1.0
SG A:CYS12 4.7 26.9 1.0
CG A:LEU98 5.0 31.5 1.0

Iron binding site 4 out of 6 in 3f7t

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Iron binding site 4 out of 6 in the Structure of Active Isph Shows A Novel Fold with A [3FE-4S] Cluster in the Catalytic Centre


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Active Isph Shows A Novel Fold with A [3FE-4S] Cluster in the Catalytic Centre within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe999

b:23.8
occ:1.00
 FE1 B:F3S999 0.0 23.8 1.0
S2 B:F3S999 2.3 22.0 1.0
S1 B:F3S999 2.3 19.4 1.0
SG B:CYS96 2.3 28.4 1.0
S3 B:F3S999 2.4 23.2 1.0
FE3 B:F3S999 2.7 23.2 1.0
FE4 B:F3S999 2.7 22.4 1.0
CB B:CYS96 2.9 29.0 1.0
O B:HOH478 3.8 32.3 1.0
S4 B:F3S999 3.9 23.9 1.0
O B:HOH605 4.1 32.1 1.0
CB B:LEU98 4.2 31.4 1.0
CA B:GLY14 4.3 25.9 1.0
CA B:CYS96 4.4 29.8 1.0
CD2 B:LEU98 4.6 28.9 1.0
O B:HOH667 4.8 42.2 1.0
CG2 B:VAL99 4.8 24.5 1.0
N B:GLY14 4.8 28.0 1.0
SG B:CYS12 4.8 28.6 1.0
SG B:CYS197 4.9 29.4 1.0
N B:LEU98 4.9 30.7 1.0
CG B:LEU98 5.0 34.9 1.0

Iron binding site 5 out of 6 in 3f7t

Go back to Iron Binding Sites List in 3f7t
Iron binding site 5 out of 6 in the Structure of Active Isph Shows A Novel Fold with A [3FE-4S] Cluster in the Catalytic Centre


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Structure of Active Isph Shows A Novel Fold with A [3FE-4S] Cluster in the Catalytic Centre within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe999

b:23.2
occ:1.00
 FE3 B:F3S999 0.0 23.2 1.0
S4 B:F3S999 2.2 23.9 1.0
SG B:CYS197 2.3 29.4 1.0
S1 B:F3S999 2.3 19.4 1.0
S3 B:F3S999 2.4 23.2 1.0
FE1 B:F3S999 2.7 23.8 1.0
FE4 B:F3S999 2.7 22.4 1.0
CB B:CYS197 3.2 27.9 1.0
S2 B:F3S999 3.9 22.0 1.0
O B:HOH605 4.1 32.1 1.0
CB B:ALA199 4.3 24.7 1.0
CD2 B:LEU98 4.4 28.9 1.0
CB B:THR167 4.6 27.0 1.0
OG1 B:THR167 4.6 32.0 1.0
OG1 B:THR200 4.6 32.1 1.0
CA B:CYS197 4.6 29.1 1.0
SG B:CYS96 4.7 28.4 1.0
SG B:CYS12 4.7 28.6 1.0
CB B:LEU98 4.8 31.4 1.0
O B:HOH391 4.9 30.9 1.0

Iron binding site 6 out of 6 in 3f7t

Go back to Iron Binding Sites List in 3f7t
Iron binding site 6 out of 6 in the Structure of Active Isph Shows A Novel Fold with A [3FE-4S] Cluster in the Catalytic Centre


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Structure of Active Isph Shows A Novel Fold with A [3FE-4S] Cluster in the Catalytic Centre within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe999

b:22.4
occ:1.00
 FE4 B:F3S999 0.0 22.4 1.0
S2 B:F3S999 2.2 22.0 1.0
S4 B:F3S999 2.3 23.9 1.0
S3 B:F3S999 2.3 23.2 1.0
SG B:CYS12 2.3 28.6 1.0
FE1 B:F3S999 2.7 23.8 1.0
FE3 B:F3S999 2.7 23.2 1.0
CB B:CYS12 3.4 28.4 1.0
S1 B:F3S999 4.1 19.4 1.0
N B:GLY14 4.1 28.0 1.0
CA B:GLY14 4.1 25.9 1.0
O B:HOH667 4.2 42.2 1.0
N B:VAL15 4.4 28.9 1.0
SG B:CYS96 4.4 28.4 1.0
O B:HOH605 4.5 32.1 1.0
CG2 B:VAL15 4.6 32.3 1.0
CB B:ALA199 4.6 24.7 1.0
CB B:ALA268 4.7 23.0 1.0
C B:GLY14 4.7 28.7 1.0
CA B:CYS12 4.7 28.6 1.0
SG B:CYS197 4.7 29.4 1.0
C B:CYS12 4.9 27.8 1.0
N B:ALA13 5.0 28.2 1.0

Reference:

T.Grawert, F.Rohdich, I.Span, A.Bacher, W.Eisenreich, J.Eppinger, M.Groll. Structure of Active Isph Enzyme From Escherichia Coli Provides Mechanistic Insights Into Substrate Reduction. Angew.Chem.Int.Ed.Engl. V. 48 5756 2009.
ISSN: ISSN 1433-7851
PubMed: 19569147
DOI: 10.1002/ANIE.200900548
Page generated: Sun Aug 4 09:57:48 2024

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