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Iron in PDB 3szl: Isph:Ligand Mutants - Wt 70SEC

Enzymatic activity of Isph:Ligand Mutants - Wt 70SEC

All present enzymatic activity of Isph:Ligand Mutants - Wt 70SEC:
1.17.1.2;

Protein crystallography data

The structure of Isph:Ligand Mutants - Wt 70SEC, PDB code: 3szl was solved by I.Span, T.Graewert, 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) 10.00 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 70.990, 80.700, 111.280, 90.00, 90.00, 90.00
R / Rfree (%) 21.3 / 24.2

Iron Binding Sites:

The binding sites of Iron atom in the Isph:Ligand Mutants - Wt 70SEC (pdb code 3szl). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the Isph:Ligand Mutants - Wt 70SEC, PDB code: 3szl:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in 3szl

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Iron binding site 1 out of 8 in the Isph:Ligand Mutants - Wt 70SEC


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Isph:Ligand Mutants - Wt 70SEC within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe997

b:14.1
occ:1.00
 FE1 A:SF4997 0.0 14.1 1.0
S2 A:SF4997 2.2 14.6 1.0
S4 A:SF4997 2.3 12.8 1.0
S3 A:SF4997 2.3 13.1 1.0
SG A:CYS96 2.3 2.2 1.0
FE2 A:SF4997 2.6 13.2 1.0
FE3 A:SF4997 2.7 15.3 1.0
FE4 A:SF4997 2.7 15.8 1.0
CB A:CYS96 3.2 2.0 1.0
S1 A:SF4997 3.8 12.9 1.0
CA A:GLY14 4.1 3.5 1.0
O33 A:H6P998 4.3 12.1 1.0
N A:GLY14 4.3 3.2 1.0
CB A:LEU98 4.3 3.1 1.0
CD2 A:LEU98 4.3 5.9 1.0
SG A:CYS12 4.7 2.9 1.0
CA A:CYS96 4.7 2.0 1.0
SG A:CYS197 4.9 2.9 1.0
N A:LEU98 5.0 3.2 1.0

Iron binding site 2 out of 8 in 3szl

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Iron binding site 2 out of 8 in the Isph:Ligand Mutants - Wt 70SEC


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Isph:Ligand Mutants - Wt 70SEC within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe997

b:13.2
occ:1.00
 FE2 A:SF4997 0.0 13.2 1.0
S4 A:SF4997 2.2 12.8 1.0
S3 A:SF4997 2.2 13.1 1.0
S1 A:SF4997 2.2 12.9 1.0
SG A:CYS12 2.3 2.9 1.0
FE3 A:SF4997 2.6 15.3 1.0
FE1 A:SF4997 2.6 14.1 1.0
FE4 A:SF4997 2.7 15.8 1.0
CB A:CYS12 3.3 2.2 1.0
S2 A:SF4997 3.8 14.6 1.0
N A:GLY14 4.2 3.2 1.0
C28 A:H6P998 4.3 14.0 1.0
CA A:GLY14 4.3 3.5 1.0
N A:VAL15 4.3 2.6 1.0
C27 A:H6P998 4.4 11.4 1.0
CB A:ALA199 4.6 2.7 1.0
CB A:ALA268 4.6 2.1 1.0
CG2 A:VAL15 4.6 3.0 1.0
SG A:CYS197 4.7 2.9 1.0
SG A:CYS96 4.7 2.2 1.0
CA A:CYS12 4.7 2.1 1.0
C A:GLY14 4.7 2.8 1.0
O33 A:H6P998 4.8 12.1 1.0
C30 A:H6P998 4.8 11.0 1.0
C A:CYS12 4.9 2.6 1.0

Iron binding site 3 out of 8 in 3szl

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Iron binding site 3 out of 8 in the Isph:Ligand Mutants - Wt 70SEC


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Isph:Ligand Mutants - Wt 70SEC within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe997

b:15.3
occ:1.00
 FE3 A:SF4997 0.0 15.3 1.0
S2 A:SF4997 2.2 14.6 1.0
S1 A:SF4997 2.2 12.9 1.0
SG A:CYS197 2.3 2.9 1.0
S4 A:SF4997 2.3 12.8 1.0
FE4 A:SF4997 2.6 15.8 1.0
FE2 A:SF4997 2.6 13.2 1.0
FE1 A:SF4997 2.7 14.1 1.0
CB A:CYS197 3.2 2.5 1.0
S3 A:SF4997 3.8 13.1 1.0
CB A:ALA199 4.2 2.7 1.0
O33 A:H6P998 4.4 12.1 1.0
CD2 A:LEU98 4.5 5.9 1.0
OG1 A:THR200 4.7 4.1 1.0
CA A:CYS197 4.7 2.5 1.0
SG A:CYS12 4.7 2.9 1.0
O A:HOH379 4.7 3.8 1.0
CB A:THR167 4.8 3.0 1.0
OG1 A:THR167 4.8 3.8 1.0
SG A:CYS96 4.8 2.2 1.0
N A:ALA199 5.0 3.1 1.0
CB A:CYS12 5.0 2.2 1.0

Iron binding site 4 out of 8 in 3szl

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Iron binding site 4 out of 8 in the Isph:Ligand Mutants - Wt 70SEC


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Isph:Ligand Mutants - Wt 70SEC within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe997

b:15.8
occ:1.00
 FE4 A:SF4997 0.0 15.8 1.0
O33 A:H6P998 2.1 12.1 1.0
S1 A:SF4997 2.3 12.9 1.0
S2 A:SF4997 2.3 14.6 1.0
S3 A:SF4997 2.3 13.1 1.0
FE3 A:SF4997 2.6 15.3 1.0
FE1 A:SF4997 2.7 14.1 1.0
FE2 A:SF4997 2.7 13.2 1.0
C30 A:H6P998 3.0 11.0 1.0
C27 A:H6P998 3.2 11.4 1.0
C31 A:H6P998 3.2 12.9 1.0
C21 A:H6P998 3.8 11.2 1.0
S4 A:SF4997 3.8 12.8 1.0
OG1 A:THR167 3.9 3.8 1.0
C28 A:H6P998 4.0 14.0 1.0
SG A:CYS197 4.5 2.9 1.0
CG2 A:THR168 4.6 3.3 1.0
CB A:CYS96 4.6 2.0 1.0
SG A:CYS96 4.6 2.2 1.0
CB A:THR167 4.7 3.0 1.0
CG2 A:VAL99 4.8 3.5 1.0
SG A:CYS12 4.8 2.9 1.0

Iron binding site 5 out of 8 in 3szl

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Iron binding site 5 out of 8 in the Isph:Ligand Mutants - Wt 70SEC


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Isph:Ligand Mutants - Wt 70SEC within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe997

b:15.2
occ:1.00
 FE1 B:SF4997 0.0 15.2 1.0
S2 B:SF4997 2.2 15.9 1.0
S3 B:SF4997 2.3 14.5 1.0
S4 B:SF4997 2.3 14.1 1.0
SG B:CYS96 2.3 2.7 1.0
FE2 B:SF4997 2.6 13.6 1.0
FE3 B:SF4997 2.7 15.0 1.0
FE4 B:SF4997 2.7 16.7 1.0
CB B:CYS96 3.2 2.0 1.0
S1 B:SF4997 3.8 15.1 1.0
CA B:GLY14 4.0 2.8 1.0
CD2 B:LEU98 4.2 9.4 1.0
O33 B:H6P998 4.2 12.5 1.0
CB B:LEU98 4.3 5.4 1.0
N B:GLY14 4.3 3.2 1.0
SG B:CYS12 4.6 3.1 1.0
CA B:CYS96 4.7 2.0 1.0
CG B:LEU98 4.7 10.2 1.0
SG B:CYS197 4.9 3.0 1.0
N B:LEU98 5.0 3.5 1.0

Iron binding site 6 out of 8 in 3szl

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Iron binding site 6 out of 8 in the Isph:Ligand Mutants - Wt 70SEC


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Isph:Ligand Mutants - Wt 70SEC within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe997

b:13.6
occ:1.00
 FE2 B:SF4997 0.0 13.6 1.0
S3 B:SF4997 2.1 14.5 1.0
S4 B:SF4997 2.2 14.1 1.0
S1 B:SF4997 2.2 15.1 1.0
SG B:CYS12 2.3 3.1 1.0
FE3 B:SF4997 2.6 15.0 1.0
FE1 B:SF4997 2.6 15.2 1.0
FE4 B:SF4997 2.7 16.7 1.0
CB B:CYS12 3.3 2.7 1.0
S2 B:SF4997 3.8 15.9 1.0
N B:GLY14 4.2 3.2 1.0
C28 B:H6P998 4.3 16.4 1.0
CA B:GLY14 4.3 2.8 1.0
N B:VAL15 4.3 2.6 1.0
C27 B:H6P998 4.4 15.2 1.0
CG2 B:VAL15 4.6 2.3 1.0
CB B:ALA268 4.6 3.3 1.0
CB B:ALA199 4.7 4.0 1.0
CA B:CYS12 4.7 2.3 1.0
SG B:CYS96 4.7 2.7 1.0
O33 B:H6P998 4.7 12.5 1.0
SG B:CYS197 4.7 3.0 1.0
C B:GLY14 4.8 2.4 1.0
C30 B:H6P998 4.8 12.1 1.0
C B:CYS12 4.9 2.1 1.0
O B:HOH346 5.0 3.2 1.0

Iron binding site 7 out of 8 in 3szl

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Iron binding site 7 out of 8 in the Isph:Ligand Mutants - Wt 70SEC


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Isph:Ligand Mutants - Wt 70SEC within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe997

b:15.0
occ:1.00
 FE3 B:SF4997 0.0 15.0 1.0
S2 B:SF4997 2.2 15.9 1.0
S1 B:SF4997 2.2 15.1 1.0
S4 B:SF4997 2.3 14.1 1.0
SG B:CYS197 2.3 3.0 1.0
FE4 B:SF4997 2.6 16.7 1.0
FE2 B:SF4997 2.6 13.6 1.0
FE1 B:SF4997 2.7 15.2 1.0
CB B:CYS197 3.2 2.8 1.0
S3 B:SF4997 3.8 14.5 1.0
CB B:ALA199 4.3 4.0 1.0
O33 B:H6P998 4.3 12.5 1.0
CD2 B:LEU98 4.4 9.4 1.0
OG1 B:THR200 4.6 2.5 1.0
SG B:CYS12 4.7 3.1 1.0
CA B:CYS197 4.7 2.8 1.0
O B:HOH346 4.7 3.2 1.0
CB B:THR167 4.8 3.0 1.0
OG1 B:THR167 4.8 2.9 1.0
SG B:CYS96 4.9 2.7 1.0
N B:ALA199 5.0 4.0 1.0
CB B:CYS12 5.0 2.7 1.0

Iron binding site 8 out of 8 in 3szl

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Iron binding site 8 out of 8 in the Isph:Ligand Mutants - Wt 70SEC


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Isph:Ligand Mutants - Wt 70SEC within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe997

b:16.7
occ:1.00
 FE4 B:SF4997 0.0 16.7 1.0
O33 B:H6P998 2.1 12.5 1.0
S1 B:SF4997 2.2 15.1 1.0
S2 B:SF4997 2.3 15.9 1.0
S3 B:SF4997 2.3 14.5 1.0
FE3 B:SF4997 2.6 15.0 1.0
FE1 B:SF4997 2.7 15.2 1.0
FE2 B:SF4997 2.7 13.6 1.0
C30 B:H6P998 3.0 12.1 1.0
C27 B:H6P998 3.2 15.2 1.0
C31 B:H6P998 3.2 12.9 1.0
C21 B:H6P998 3.7 11.8 1.0
S4 B:SF4997 3.8 14.1 1.0
OG1 B:THR167 3.9 2.9 1.0
C28 B:H6P998 4.0 16.4 1.0
CB B:CYS96 4.6 2.0 1.0
SG B:CYS197 4.6 3.0 1.0
SG B:CYS96 4.6 2.7 1.0
CG2 B:THR168 4.6 2.0 1.0
CB B:THR167 4.6 3.0 1.0
CG2 B:VAL99 4.8 3.7 1.0
SG B:CYS12 4.9 3.1 1.0

Reference:

I.Span, T.Grawert, A.Bacher, W.Eisenreich, M.Groll. Crystal Structures of Mutant Isph Proteins Reveal A Rotation of the Substrate'S Hydroxymethyl Group During Catalysis. J.Mol.Biol. V. 416 1 2012.
ISSN: ISSN 0022-2836
PubMed: 22137895
DOI: 10.1016/J.JMB.2011.11.033
Page generated: Tue Aug 5 06:52:39 2025

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