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Iron in PDB 6saq: Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh

Protein crystallography data

The structure of Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh, PDB code: 6saq was solved by S.Gerhardt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.22 / 2.02
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 95.976, 63.794, 121.398, 90.00, 105.65, 90.00
R / Rfree (%) 15.9 / 18.1

Iron Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Iron atom in the Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh (pdb code 6saq). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 12 binding sites of Iron where determined in the Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh, PDB code: 6saq:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 12 in 6saq

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Iron binding site 1 out of 12 in the Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1001

b:22.1
occ:1.00
FE1 A:FES1001 0.0 22.1 1.0
S2 A:FES1001 2.2 22.1 1.0
S1 A:FES1001 2.2 20.6 1.0
SG A:CYS91 2.3 22.3 1.0
SG A:CYS86 2.4 24.4 1.0
FE2 A:FES1001 2.7 20.7 1.0
CB A:CYS91 3.3 20.0 1.0
CB A:CYS86 3.3 21.1 1.0
N A:CYS91 3.9 21.1 1.0
CA A:CYS91 4.2 20.6 1.0
CA A:CYS127 4.3 21.0 1.0
N A:LEU128 4.3 18.9 1.0
SG A:CYS127 4.5 22.4 1.0
CB A:CYS127 4.7 20.1 1.0
CA A:CYS86 4.7 21.9 1.0
SG A:CYS131 4.7 23.1 1.0
CB A:SER88 4.7 28.2 1.0
CB A:VAL136 4.8 21.9 1.0
CG2 A:VAL136 4.8 20.8 1.0
CA A:CYS131 4.9 19.6 1.0
C A:CYS127 4.9 23.8 1.0
C A:VAL90 4.9 25.2 1.0
O A:SER88 5.0 24.6 1.0
N A:SER88 5.0 25.0 1.0
CB A:VAL90 5.0 24.2 1.0
C A:CYS86 5.0 23.5 1.0

Iron binding site 2 out of 12 in 6saq

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Iron binding site 2 out of 12 in the Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1001

b:20.7
occ:1.00
FE2 A:FES1001 0.0 20.7 1.0
S1 A:FES1001 2.2 20.6 1.0
S2 A:FES1001 2.2 22.1 1.0
SG A:CYS131 2.3 23.1 1.0
SG A:CYS127 2.3 22.4 1.0
FE1 A:FES1001 2.7 22.1 1.0
CB A:CYS127 3.4 20.1 1.0
CB A:CYS131 3.4 19.4 1.0
CA A:CYS127 3.8 21.0 1.0
CA A:CYS131 3.8 19.6 1.0
N A:CYS131 3.9 18.8 1.0
N A:LEU128 3.9 18.9 1.0
N A:GLY129 4.0 21.5 1.0
N B:GLY99 4.2 22.2 1.0
C A:CYS127 4.2 23.8 1.0
N A:ALA130 4.3 20.4 1.0
SG A:CYS86 4.4 24.4 1.0
CA A:GLY129 4.6 21.4 1.0
SG A:CYS91 4.6 22.3 1.0
CB A:VAL90 4.8 24.2 1.0
C A:ALA130 4.8 22.6 1.0
CG2 A:VAL90 4.8 22.3 1.0
CA B:GLY99 4.8 21.9 1.0
C A:LEU128 4.9 23.6 1.0
CA A:LEU128 4.9 18.7 1.0
C A:GLY129 5.0 24.5 1.0

Iron binding site 3 out of 12 in 6saq

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Iron binding site 3 out of 12 in the Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe1002

b:25.4
occ:1.00
FE1 B:SF41002 0.0 25.4 1.0
SG B:CYS347 2.2 25.7 1.0
S4 B:SF41002 2.3 24.0 1.0
S3 B:SF41002 2.3 24.4 1.0
S2 B:SF41002 2.3 26.3 1.0
FE3 B:SF41002 2.7 25.6 1.0
FE4 B:SF41002 2.8 26.8 1.0
FE2 B:SF41002 2.8 25.4 1.0
CB B:CYS347 3.5 22.3 1.0
N B:CYS347 3.6 23.8 1.0
S1 B:SF41002 3.9 25.8 1.0
CA B:CYS347 3.9 23.4 1.0
N B:GLY348 4.0 25.0 1.0
N B:GLN349 4.1 24.3 1.0
C B:CYS347 4.3 27.0 1.0
CB B:GLN349 4.3 25.8 1.0
CD B:PRO199 4.3 22.9 1.0
NE2 B:GLN349 4.5 26.5 1.0
OG1 B:THR346 4.5 25.5 1.0
CG B:PRO199 4.7 25.9 1.0
SG B:CYS350 4.7 26.9 1.0
SG B:CYS393 4.8 28.1 1.0
C B:THR346 4.8 25.6 1.0
CA B:GLN349 4.8 24.9 1.0
SG B:CYS353 4.9 23.9 1.0
N B:CYS350 4.9 22.8 1.0
CG B:GLN349 4.9 35.3 1.0
CA B:GLY348 5.0 25.2 1.0
CG1 B:ILE181 5.0 22.5 1.0

Iron binding site 4 out of 12 in 6saq

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Iron binding site 4 out of 12 in the Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe1002

b:25.4
occ:1.00
FE2 B:SF41002 0.0 25.4 1.0
S3 B:SF41002 2.3 24.4 1.0
S1 B:SF41002 2.3 25.8 1.0
S4 B:SF41002 2.3 24.0 1.0
SG B:CYS353 2.3 23.9 1.0
FE4 B:SF41002 2.7 26.8 1.0
FE3 B:SF41002 2.8 25.6 1.0
FE1 B:SF41002 2.8 25.4 1.0
CB B:CYS353 3.2 21.4 1.0
OG1 B:THR346 3.6 25.5 1.0
S2 B:SF41002 3.9 26.3 1.0
N B:GLY396 4.1 26.7 1.0
CD2 B:LEU395 4.3 26.6 1.0
CA B:GLY396 4.3 26.8 1.0
CB B:THR346 4.5 26.7 1.0
CA B:CYS353 4.6 22.1 1.0
N B:CYS347 4.6 23.8 1.0
CB B:LEU395 4.7 24.1 1.0
CA B:THR346 4.8 22.6 1.0
SG B:CYS393 4.8 28.1 1.0
SG B:CYS350 4.8 26.9 1.0
CB B:CYS350 4.9 23.3 1.0
SG B:CYS347 4.9 25.7 1.0
C B:LEU395 5.0 28.1 1.0

Iron binding site 5 out of 12 in 6saq

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Iron binding site 5 out of 12 in the Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe1002

b:25.6
occ:1.00
FE3 B:SF41002 0.0 25.6 1.0
S1 B:SF41002 2.3 25.8 1.0
S2 B:SF41002 2.3 26.3 1.0
SG B:CYS393 2.3 28.1 1.0
S4 B:SF41002 2.3 24.0 1.0
FE1 B:SF41002 2.7 25.4 1.0
FE2 B:SF41002 2.8 25.4 1.0
FE4 B:SF41002 2.8 26.8 1.0
CB B:CYS393 3.3 24.7 1.0
N B:CYS393 3.9 26.6 1.0
S3 B:SF41002 3.9 24.4 1.0
CA B:CYS393 3.9 25.2 1.0
CG B:PRO199 4.2 25.9 1.0
CB B:LEU395 4.3 24.1 1.0
C B:CYS393 4.3 27.7 1.0
N B:GLY396 4.4 26.7 1.0
O B:CYS393 4.4 27.2 1.0
CD1 B:ILE181 4.4 23.0 1.0
N B:LEU395 4.7 23.1 1.0
SG B:CYS347 4.7 25.7 1.0
CD B:PRO199 4.8 22.9 1.0
CB B:PRO199 4.8 22.8 1.0
C B:ILE392 4.8 31.8 1.0
SG B:CYS353 4.9 23.9 1.0
SG B:CYS350 4.9 26.9 1.0
CA B:LEU395 4.9 24.1 1.0
N B:ILE392 4.9 28.1 1.0

Iron binding site 6 out of 12 in 6saq

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Iron binding site 6 out of 12 in the Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe1002

b:26.8
occ:1.00
FE4 B:SF41002 0.0 26.8 1.0
S1 B:SF41002 2.3 25.8 1.0
S2 B:SF41002 2.3 26.3 1.0
SG B:CYS350 2.3 26.9 1.0
S3 B:SF41002 2.3 24.4 1.0
FE2 B:SF41002 2.7 25.4 1.0
FE1 B:SF41002 2.8 25.4 1.0
FE3 B:SF41002 2.8 25.6 1.0
CB B:CYS350 3.2 23.3 1.0
N B:CYS350 3.8 22.8 1.0
S4 B:SF41002 3.9 24.0 1.0
N B:ILE392 4.0 28.1 1.0
CA B:CYS350 4.1 23.2 1.0
CG1 B:ILE392 4.3 33.2 1.0
CB B:GLN349 4.4 25.8 1.0
CB B:CYS353 4.4 21.4 1.0
SG B:CYS353 4.6 23.9 1.0
CA B:SER391 4.6 27.4 1.0
SG B:CYS347 4.6 25.7 1.0
N B:CYS393 4.7 26.6 1.0
C B:GLN349 4.7 26.1 1.0
N B:GLN349 4.8 24.3 1.0
C B:SER391 4.9 30.9 1.0
CB B:SER391 4.9 30.8 1.0
CA B:ILE392 4.9 29.1 1.0
CA B:GLN349 4.9 24.9 1.0
SG B:CYS393 5.0 28.1 1.0

Iron binding site 7 out of 12 in 6saq

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Iron binding site 7 out of 12 in the Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe1001

b:32.2
occ:1.00
FE1 C:FES1001 0.0 32.2 1.0
S1 C:FES1001 2.2 31.3 1.0
S2 C:FES1001 2.2 29.6 1.0
SG C:CYS91 2.3 37.2 1.0
SG C:CYS86 2.3 35.1 1.0
FE2 C:FES1001 2.7 30.9 1.0
CB C:CYS91 3.3 33.8 1.0
CB C:CYS86 3.3 31.9 1.0
N C:CYS91 3.9 33.7 1.0
CA C:CYS91 4.2 34.5 1.0
CA C:CYS127 4.3 29.2 1.0
N C:LEU128 4.3 27.0 1.0
SG C:CYS127 4.6 33.0 1.0
CA C:CYS86 4.7 32.5 1.0
CB C:SER88 4.7 34.8 1.0
CB C:CYS127 4.7 29.4 1.0
SG C:CYS131 4.7 31.7 1.0
CB C:VAL136 4.8 40.5 1.0
CG2 C:VAL136 4.8 40.8 1.0
C C:CYS127 4.9 30.7 1.0
CA C:CYS131 4.9 30.0 1.0
O C:SER88 5.0 36.9 1.0
C C:CYS86 5.0 36.3 1.0
C C:VAL90 5.0 35.5 1.0
N C:SER88 5.0 33.4 1.0

Iron binding site 8 out of 12 in 6saq

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Iron binding site 8 out of 12 in the Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe1001

b:30.9
occ:1.00
FE2 C:FES1001 0.0 30.9 1.0
S1 C:FES1001 2.2 31.3 1.0
S2 C:FES1001 2.2 29.6 1.0
SG C:CYS131 2.3 31.7 1.0
SG C:CYS127 2.4 33.0 1.0
FE1 C:FES1001 2.7 32.2 1.0
CB C:CYS131 3.4 28.6 1.0
CB C:CYS127 3.4 29.4 1.0
CA C:CYS127 3.8 29.2 1.0
CA C:CYS131 3.8 30.0 1.0
N C:CYS131 3.9 30.5 1.0
N C:LEU128 4.0 27.0 1.0
N C:GLY129 4.0 29.8 1.0
N D:GLY99 4.2 27.1 1.0
C C:CYS127 4.2 30.7 1.0
SG C:CYS86 4.3 35.1 1.0
N C:ALA130 4.3 31.8 1.0
CA C:GLY129 4.6 30.3 1.0
SG C:CYS91 4.6 37.2 1.0
CB C:VAL90 4.7 34.0 1.0
CA D:GLY99 4.8 27.4 1.0
C C:ALA130 4.8 35.1 1.0
CG2 C:VAL90 4.8 33.4 1.0
C C:LEU128 4.9 31.8 1.0
CA C:LEU128 5.0 26.9 1.0

Iron binding site 9 out of 12 in 6saq

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Iron binding site 9 out of 12 in the Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe1002

b:26.4
occ:1.00
FE1 D:SF41002 0.0 26.4 1.0
SG D:CYS347 2.2 26.5 1.0
S4 D:SF41002 2.3 25.5 1.0
S3 D:SF41002 2.3 25.2 1.0
S2 D:SF41002 2.3 28.1 1.0
FE4 D:SF41002 2.7 26.3 1.0
FE3 D:SF41002 2.8 26.9 1.0
FE2 D:SF41002 2.8 26.4 1.0
CB D:CYS347 3.4 23.7 1.0
N D:CYS347 3.7 25.5 1.0
CA D:CYS347 3.9 25.1 1.0
S1 D:SF41002 3.9 26.9 1.0
N D:GLY348 4.0 27.5 1.0
N D:GLN349 4.1 25.2 1.0
C D:CYS347 4.2 29.1 1.0
CB D:GLN349 4.3 28.4 1.0
CD D:PRO199 4.3 24.3 1.0
NE2 D:GLN349 4.5 27.5 1.0
OG1 D:THR346 4.6 26.6 1.0
CG D:PRO199 4.7 28.7 1.0
SG D:CYS350 4.7 27.1 1.0
SG D:CYS393 4.7 29.1 1.0
C D:THR346 4.8 28.9 1.0
CA D:GLN349 4.8 26.1 1.0
N D:CYS350 4.9 24.1 1.0
SG D:CYS353 4.9 27.4 1.0
CG D:GLN349 4.9 41.7 1.0
CA D:GLY348 5.0 27.1 1.0
CG1 D:ILE181 5.0 26.2 1.0

Iron binding site 10 out of 12 in 6saq

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Iron binding site 10 out of 12 in the Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Wild-Type Nuoef From Aquifex Aeolicus Bound to Nadh-Oh within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe1002

b:26.4
occ:1.00
FE2 D:SF41002 0.0 26.4 1.0
SG D:CYS353 2.3 27.4 1.0
S4 D:SF41002 2.3 25.5 1.0
S3 D:SF41002 2.3 25.2 1.0
S1 D:SF41002 2.3 26.9 1.0
FE4 D:SF41002 2.7 26.3 1.0
FE3 D:SF41002 2.7 26.9 1.0
FE1 D:SF41002 2.8 26.4 1.0
CB D:CYS353 3.1 23.8 1.0
OG1 D:THR346 3.7 26.6 1.0
S2 D:SF41002 3.9 28.1 1.0
N D:GLY396 4.1 28.2 1.0
CD2 D:LEU395 4.3 26.7 1.0
CA D:GLY396 4.3 26.9 1.0
CB D:THR346 4.5 30.0 1.0
CA D:CYS353 4.6 24.6 1.0
CB D:LEU395 4.6 24.3 1.0
N D:CYS347 4.6 25.5 1.0
SG D:CYS393 4.7 29.1 1.0
SG D:CYS350 4.8 27.1 1.0
CA D:THR346 4.8 25.7 1.0
CB D:CYS350 4.9 23.5 1.0
SG D:CYS347 4.9 26.5 1.0
C D:LEU395 5.0 29.5 1.0

Reference:

T.Friedrich, S.Gerhardt. Structure of Nadh-Oh, A Novel Specific Inhibitor of Respiratory Complex I To Be Published.
Page generated: Wed Aug 7 09:35:53 2024

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