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Iron in PDB 3ke9: Crystal Structure of Isph:Intermediate-Complex

Enzymatic activity of Crystal Structure of Isph:Intermediate-Complex

All present enzymatic activity of Crystal Structure of Isph:Intermediate-Complex:
1.17.1.2;

Protein crystallography data

The structure of Crystal Structure of Isph:Intermediate-Complex, PDB code: 3ke9 was solved by M.Groll, T.Graewert, I.Span, W.Eisenreich, A.Bacher, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 69.610, 80.830, 112.690, 90.00, 90.00, 90.00
R / Rfree (%) 21.4 / 24.8

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Isph:Intermediate-Complex (pdb code 3ke9). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the Crystal Structure of Isph:Intermediate-Complex, PDB code: 3ke9:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in 3ke9

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Iron binding site 1 out of 8 in the Crystal Structure of Isph:Intermediate-Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Isph:Intermediate-Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe997

b:28.9
occ:1.00
 FE1 A:SF4997 0.0 28.9 1.0
S2 A:SF4997 2.2 28.3 1.0
S4 A:SF4997 2.3 27.2 1.0
SG A:CYS96 2.3 27.7 1.0
S3 A:SF4997 2.3 26.6 1.0
FE2 A:SF4997 2.7 26.7 1.0
FE3 A:SF4997 2.8 28.5 1.0
FE4 A:SF4997 2.8 31.5 1.0
CB A:CYS96 3.2 25.1 1.0
S1 A:SF4997 3.9 28.4 1.0
CA A:GLY14 4.0 21.5 1.0
CB A:LEU98 4.3 24.7 1.0
N A:GLY14 4.3 20.6 1.0
CD2 A:LEU98 4.4 25.5 1.0
CA A:CYS96 4.6 23.6 1.0
SG A:CYS12 4.7 24.7 1.0
SG A:CYS197 4.9 24.4 1.0
C A:GLY14 5.0 20.4 1.0

Iron binding site 2 out of 8 in 3ke9

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Iron binding site 2 out of 8 in the Crystal Structure of Isph:Intermediate-Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Isph:Intermediate-Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe997

b:26.7
occ:1.00
 FE2 A:SF4997 0.0 26.7 1.0
S3 A:SF4997 2.2 26.6 1.0
S4 A:SF4997 2.2 27.2 1.0
S1 A:SF4997 2.2 28.4 1.0
SG A:CYS12 2.3 24.7 1.0
FE1 A:SF4997 2.7 28.9 1.0
FE3 A:SF4997 2.7 28.5 1.0
FE4 A:SF4997 2.8 31.5 1.0
CB A:CYS12 3.3 22.5 1.0
S2 A:SF4997 3.8 28.3 1.0
N A:GLY14 4.1 20.6 1.0
C1 A:IPE998 4.2 25.6 1.0
CA A:GLY14 4.2 21.5 1.0
N A:VAL15 4.3 20.6 1.0
C2 A:IPE998 4.4 25.2 1.0
CB A:ALA268 4.5 23.5 1.0
CB A:ALA199 4.6 23.1 1.0
CG2 A:VAL15 4.6 19.4 1.0
CA A:CYS12 4.6 22.2 1.0
SG A:CYS96 4.7 27.7 1.0
C A:GLY14 4.7 20.4 1.0
SG A:CYS197 4.8 24.4 1.0
C A:CYS12 4.8 21.8 1.0
C3 A:IPE998 4.9 24.8 1.0
N A:ALA13 4.9 21.7 1.0

Iron binding site 3 out of 8 in 3ke9

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Iron binding site 3 out of 8 in the Crystal Structure of Isph:Intermediate-Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Isph:Intermediate-Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe997

b:28.5
occ:1.00
 FE3 A:SF4997 0.0 28.5 1.0
SG A:CYS197 2.3 24.4 1.0
S2 A:SF4997 2.3 28.3 1.0
S1 A:SF4997 2.3 28.4 1.0
S4 A:SF4997 2.3 27.2 1.0
FE2 A:SF4997 2.7 26.7 1.0
FE1 A:SF4997 2.8 28.9 1.0
FE4 A:SF4997 2.8 31.5 1.0
CB A:CYS197 3.1 24.9 1.0
S3 A:SF4997 3.9 26.6 1.0
CB A:ALA199 4.2 23.1 1.0
OG1 A:THR200 4.5 21.3 1.0
CA A:CYS197 4.6 24.7 1.0
CD2 A:LEU98 4.6 25.5 1.0
CB A:THR167 4.8 24.1 1.0
OG1 A:THR167 4.8 24.3 1.0
SG A:CYS12 4.8 24.7 1.0
O A:HOH602 4.8 27.3 1.0
SG A:CYS96 4.9 27.7 1.0
N A:ALA199 4.9 23.3 1.0

Iron binding site 4 out of 8 in 3ke9

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Iron binding site 4 out of 8 in the Crystal Structure of Isph:Intermediate-Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Isph:Intermediate-Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe997

b:31.5
occ:1.00
 FE4 A:SF4997 0.0 31.5 1.0
S1 A:SF4997 2.4 28.4 1.0
S2 A:SF4997 2.4 28.3 1.0
S3 A:SF4997 2.4 26.6 1.0
FE3 A:SF4997 2.8 28.5 1.0
FE2 A:SF4997 2.8 26.7 1.0
FE1 A:SF4997 2.8 28.9 1.0
C3 A:IPE998 2.8 24.8 1.0
C2 A:IPE998 2.9 25.2 1.0
C5 A:IPE998 3.0 25.9 1.0
C4 A:IPE998 3.6 24.2 1.0
C1 A:IPE998 3.7 25.6 1.0
OG1 A:THR167 3.9 24.3 1.0
S4 A:SF4997 3.9 27.2 1.0
CG2 A:THR168 4.4 22.1 1.0
SG A:CYS197 4.6 24.4 1.0
CB A:CYS96 4.7 25.1 1.0
CB A:THR167 4.7 24.1 1.0
SG A:CYS96 4.8 27.7 1.0
CG2 A:VAL99 4.8 22.3 1.0
SG A:CYS12 4.9 24.7 1.0

Iron binding site 5 out of 8 in 3ke9

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Iron binding site 5 out of 8 in the Crystal Structure of Isph:Intermediate-Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Crystal Structure of Isph:Intermediate-Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe997

b:27.2
occ:1.00
 FE1 B:SF4997 0.0 27.2 1.0
S2 B:SF4997 2.2 28.1 1.0
S4 B:SF4997 2.3 25.9 1.0
SG B:CYS96 2.3 29.8 1.0
S3 B:SF4997 2.3 25.9 1.0
FE2 B:SF4997 2.7 26.7 1.0
FE3 B:SF4997 2.8 26.9 1.0
FE4 B:SF4997 2.8 31.4 1.0
CB B:CYS96 3.1 24.2 1.0
S1 B:SF4997 3.9 26.4 1.0
CA B:GLY14 3.9 20.7 1.0
CD2 B:LEU98 4.1 24.9 1.0
CB B:LEU98 4.2 25.7 1.0
N B:GLY14 4.3 19.7 1.0
CA B:CYS96 4.6 23.2 1.0
SG B:CYS12 4.7 23.1 1.0
CG B:LEU98 4.8 28.4 1.0
SG B:CYS197 4.9 23.4 1.0
C B:GLY14 5.0 19.9 1.0
N B:LEU98 5.0 24.7 1.0

Iron binding site 6 out of 8 in 3ke9

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Iron binding site 6 out of 8 in the Crystal Structure of Isph:Intermediate-Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Crystal Structure of Isph:Intermediate-Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe997

b:26.7
occ:1.00
 FE2 B:SF4997 0.0 26.7 1.0
S4 B:SF4997 2.2 25.9 1.0
S3 B:SF4997 2.2 25.9 1.0
S1 B:SF4997 2.2 26.4 1.0
SG B:CYS12 2.3 23.1 1.0
FE1 B:SF4997 2.7 27.2 1.0
FE3 B:SF4997 2.7 26.9 1.0
FE4 B:SF4997 2.8 31.4 1.0
CB B:CYS12 3.3 24.1 1.0
S2 B:SF4997 3.8 28.1 1.0
N B:GLY14 4.1 19.7 1.0
CA B:GLY14 4.2 20.7 1.0
C1 B:IPE998 4.2 23.6 1.0
N B:VAL15 4.3 20.5 1.0
CG2 B:VAL15 4.4 17.2 1.0
C2 B:IPE998 4.5 23.2 1.0
CB B:ALA268 4.5 20.9 1.0
CB B:ALA199 4.6 19.7 1.0
CA B:CYS12 4.6 21.6 1.0
C B:GLY14 4.7 19.9 1.0
SG B:CYS96 4.7 29.8 1.0
SG B:CYS197 4.7 23.4 1.0
C B:CYS12 4.9 22.4 1.0
C3 B:IPE998 4.9 23.4 1.0
N B:ALA13 5.0 21.2 1.0

Iron binding site 7 out of 8 in 3ke9

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Iron binding site 7 out of 8 in the Crystal Structure of Isph:Intermediate-Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Crystal Structure of Isph:Intermediate-Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe997

b:26.9
occ:1.00
 FE3 B:SF4997 0.0 26.9 1.0
SG B:CYS197 2.3 23.4 1.0
S2 B:SF4997 2.3 28.1 1.0
S4 B:SF4997 2.3 25.9 1.0
S1 B:SF4997 2.3 26.4 1.0
FE2 B:SF4997 2.7 26.7 1.0
FE1 B:SF4997 2.8 27.2 1.0
FE4 B:SF4997 2.8 31.4 1.0
CB B:CYS197 3.1 22.2 1.0
S3 B:SF4997 3.9 25.9 1.0
CB B:ALA199 4.2 19.7 1.0
CD2 B:LEU98 4.5 24.9 1.0
CA B:CYS197 4.5 22.6 1.0
OG1 B:THR200 4.6 21.4 1.0
CB B:THR167 4.7 24.8 1.0
OG1 B:THR167 4.8 23.7 1.0
O B:HOH554 4.8 29.9 1.0
SG B:CYS12 4.8 23.1 1.0
SG B:CYS96 4.9 29.8 1.0
N B:ALA199 4.9 20.5 1.0
CB B:LEU98 5.0 25.7 1.0

Iron binding site 8 out of 8 in 3ke9

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Iron binding site 8 out of 8 in the Crystal Structure of Isph:Intermediate-Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Crystal Structure of Isph:Intermediate-Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe997

b:31.4
occ:1.00
 FE4 B:SF4997 0.0 31.4 1.0
S2 B:SF4997 2.4 28.1 1.0
S1 B:SF4997 2.4 26.4 1.0
S3 B:SF4997 2.4 25.9 1.0
C3 B:IPE998 2.8 23.4 1.0
FE3 B:SF4997 2.8 26.9 1.0
FE2 B:SF4997 2.8 26.7 1.0
FE1 B:SF4997 2.8 27.2 1.0
C2 B:IPE998 2.9 23.2 1.0
C5 B:IPE998 3.0 26.3 1.0
C4 B:IPE998 3.4 24.1 1.0
C1 B:IPE998 3.7 23.6 1.0
OG1 B:THR167 3.9 23.7 1.0
S4 B:SF4997 3.9 25.9 1.0
CG2 B:THR168 4.4 22.1 1.0
SG B:CYS197 4.7 23.4 1.0
CB B:CYS96 4.7 24.2 1.0
CB B:THR167 4.7 24.8 1.0
SG B:CYS96 4.8 29.8 1.0
CG2 B:VAL99 4.8 20.5 1.0
SG B:CYS12 4.9 23.1 1.0

Reference:

T.Grawert, I.Span, W.Eisenreich, F.Rohdich, J.Eppinger, A.Bacher, M.Groll. Probing the Reaction Mechanism of Isph Protein By X-Ray Structure Analysis. Proc.Natl.Acad.Sci.Usa V. 107 1077 2010.
ISSN: ISSN 0027-8424
PubMed: 20080550
DOI: 10.1073/PNAS.0913045107
Page generated: Sun Aug 4 13:54:22 2024

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