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Iron in PDB 5zdr: Crystal Structure of Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative

Protein crystallography data

The structure of Crystal Structure of Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative, PDB code: 5zdr was solved by T.Shiba, D.K.Inaoka, G.Takahashi, C.Tsuge, Y.Kido, L.Young, S.Ueda, E.O.Balogun, T.Nara, T.Honma, A.Tanaka, M.Inoue, H.Saimoto, S.Harada, A.L.Moore, K.Kita, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.81 / 2.59
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 152.308, 219.682, 63.481, 90.00, 114.89, 90.00
R / Rfree (%) 20.7 / 25.7

Other elements in 5zdr:

The structure of Crystal Structure of Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative (pdb code 5zdr). 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 Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative, PDB code: 5zdr:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in 5zdr

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Iron binding site 1 out of 8 in the Crystal Structure of Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative


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 Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:31.5
occ:1.00
O A:OH503 1.8 14.1 1.0
OE1 A:GLU266 1.9 24.3 1.0
OE1 A:GLU162 2.0 22.8 1.0
OE1 A:GLU123 2.0 23.5 1.0
ND1 A:HIS165 2.3 28.3 1.0
OE2 A:GLU123 2.4 24.6 1.0
CD A:GLU123 2.6 24.8 1.0
CD A:GLU162 2.8 25.7 1.0
CD A:GLU266 2.9 22.2 1.0
CE1 A:HIS165 3.1 29.1 1.0
OE2 A:GLU162 3.1 26.2 1.0
OE2 A:GLU266 3.2 18.8 1.0
CG A:HIS165 3.4 28.5 1.0
FE A:FE502 3.7 29.6 1.0
CB A:HIS165 3.8 28.0 1.0
CG A:GLU123 4.1 26.0 1.0
CG A:GLU162 4.1 25.4 1.0
NE2 A:HIS165 4.3 30.4 1.0
CG A:GLU266 4.3 21.1 1.0
CD2 A:HIS165 4.4 26.7 1.0
CB A:GLU162 4.5 26.5 1.0
CA A:GLU162 4.5 26.9 1.0
CB A:ALA126 4.6 35.4 1.0
CAX A:CHW504 4.8 31.5 1.0
OH A:TYR220 4.8 36.1 1.0
CG2 A:ILE262 4.8 32.9 1.0

Iron binding site 2 out of 8 in 5zdr

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Iron binding site 2 out of 8 in the Crystal Structure of Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative


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 Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe502

b:29.6
occ:1.00
OE2 A:GLU162 2.0 26.2 1.0
OE2 A:GLU266 2.1 18.8 1.0
OE1 A:GLU213 2.3 26.0 1.0
O A:OH503 2.4 14.1 1.0
OE2 A:GLU213 2.4 25.4 1.0
O A:HOH621 2.6 35.5 1.0
CD A:GLU213 2.6 26.2 1.0
CD A:GLU162 3.2 25.7 1.0
CD A:GLU266 3.3 22.2 1.0
OE1 A:GLU162 3.7 22.8 1.0
FE A:FE501 3.7 31.5 1.0
CB A:ALA126 3.8 35.4 1.0
OE1 A:GLU266 3.8 24.3 1.0
O A:HOH609 4.0 29.4 1.0
CG A:GLU213 4.1 27.6 1.0
CAN A:CHW504 4.1 32.1 1.0
OAM A:CHW504 4.3 34.6 1.0
ND1 A:HIS269 4.3 39.0 1.0
CG A:GLU162 4.4 25.4 1.0
CG A:GLU266 4.5 21.1 1.0
OE2 A:GLU123 4.6 24.6 1.0
CB A:ALA216 4.6 32.1 1.0
CB A:GLU266 4.8 22.8 1.0
CA A:ALA126 4.9 34.2 1.0
CB A:GLU213 5.0 27.5 1.0

Iron binding site 3 out of 8 in 5zdr

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Iron binding site 3 out of 8 in the Crystal Structure of Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative


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 Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:30.0
occ:1.00
OE1 B:GLU266 1.8 26.9 1.0
OE1 B:GLU162 2.0 22.9 1.0
O B:OH503 2.1 14.1 1.0
OE2 B:GLU123 2.2 30.6 1.0
OE1 B:GLU123 2.3 37.4 1.0
ND1 B:HIS165 2.4 19.9 1.0
CD B:GLU123 2.5 34.4 1.0
CD B:GLU266 2.7 30.3 1.0
OE2 B:GLU266 3.0 27.5 1.0
FE B:FE502 3.1 30.1 1.0
CE1 B:HIS165 3.1 20.1 1.0
CD B:GLU162 3.1 25.6 1.0
CG B:HIS165 3.6 21.0 1.0
OE2 B:GLU162 3.8 26.1 1.0
CG B:GLU123 4.1 32.9 1.0
CB B:HIS165 4.1 23.4 1.0
CG B:GLU266 4.1 30.1 1.0
CG B:GLU162 4.2 24.0 1.0
CB B:GLU162 4.3 22.3 1.0
NE2 B:HIS165 4.3 19.7 1.0
CA B:GLU162 4.3 22.6 1.0
CB B:ALA126 4.4 28.6 1.0
O B:HOH603 4.5 22.6 1.0
CD2 B:HIS165 4.5 20.3 1.0
CAX B:CHW504 4.7 39.0 1.0
OH B:TYR220 4.7 26.1 1.0
CB B:GLU123 4.8 31.8 1.0
O B:GLU162 4.9 25.0 1.0
CE2 B:TYR220 4.9 27.4 1.0
CG2 B:ILE262 4.9 23.3 1.0
OE1 B:GLU213 5.0 24.2 1.0

Iron binding site 4 out of 8 in 5zdr

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Iron binding site 4 out of 8 in the Crystal Structure of Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative


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 Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe502

b:30.1
occ:1.00
OE2 B:GLU266 1.9 27.5 1.0
O B:HOH603 2.0 22.6 1.0
OE2 B:GLU162 2.2 26.1 1.0
O B:OH503 2.2 14.1 1.0
OE1 B:GLU213 2.2 24.2 1.0
OE2 B:GLU213 2.3 24.2 1.0
OE1 B:GLU162 2.4 22.9 1.0
CD B:GLU213 2.6 25.4 1.0
CD B:GLU162 2.6 25.6 1.0
CD B:GLU266 2.9 30.3 1.0
FE B:FE501 3.1 30.0 1.0
OE1 B:GLU266 3.3 26.9 1.0
CB B:ALA126 4.1 28.6 1.0
CG B:GLU266 4.1 30.1 1.0
CAN B:CHW504 4.1 34.0 1.0
CG B:GLU213 4.1 26.4 1.0
CG B:GLU162 4.2 24.0 1.0
OAM B:CHW504 4.2 31.7 1.0
ND1 B:HIS269 4.3 25.4 1.0
CB B:GLU266 4.5 30.2 1.0
OE1 B:GLU123 4.6 37.4 1.0
OE2 B:GLU123 4.6 30.6 1.0
CA B:GLU266 4.6 32.3 1.0
CB B:ALA216 4.8 31.0 1.0
CB B:GLU213 4.9 27.4 1.0
CE1 B:HIS269 5.0 25.1 1.0
CD B:GLU123 5.0 34.4 1.0

Iron binding site 5 out of 8 in 5zdr

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Iron binding site 5 out of 8 in the Crystal Structure of Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative


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 Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe501

b:43.2
occ:1.00
O C:OH503 1.8 11.5 1.0
OE1 C:GLU162 2.0 30.2 1.0
OE1 C:GLU266 2.1 38.0 1.0
OE2 C:GLU123 2.2 39.0 1.0
OE1 C:GLU123 2.3 37.2 1.0
ND1 C:HIS165 2.4 24.6 1.0
CD C:GLU123 2.6 38.8 1.0
CD C:GLU162 2.9 31.9 1.0
CD C:GLU266 3.1 42.7 1.0
CE1 C:HIS165 3.2 24.8 1.0
CG C:HIS165 3.4 25.3 1.0
OE2 C:GLU162 3.4 30.5 1.0
OE2 C:GLU266 3.4 43.0 1.0
FE C:FE502 3.4 35.6 1.0
CB C:HIS165 3.7 28.6 1.0
CG C:GLU123 4.1 39.1 1.0
CG C:GLU162 4.1 31.1 1.0
CB C:GLU162 4.2 30.4 1.0
CB C:ALA126 4.3 34.8 1.0
NE2 C:HIS165 4.3 25.4 1.0
CG C:GLU266 4.4 39.9 1.0
CA C:GLU162 4.4 31.3 1.0
CD2 C:HIS165 4.4 24.9 1.0
OH C:TYR220 4.7 44.7 1.0
O C:HOH601 4.7 33.6 1.0
CAX C:CHW504 4.8 57.0 1.0
O C:GLU162 4.9 35.1 1.0
CB C:GLU123 4.9 38.4 1.0
CG2 C:ILE262 5.0 28.8 1.0
CE2 C:TYR220 5.0 41.0 1.0

Iron binding site 6 out of 8 in 5zdr

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Iron binding site 6 out of 8 in the Crystal Structure of Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative


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 Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe502

b:35.6
occ:1.00
OE2 C:GLU162 2.0 30.5 1.0
O C:HOH601 2.0 33.6 1.0
OE1 C:GLU213 2.1 27.0 1.0
OE2 C:GLU213 2.2 25.9 1.0
OE2 C:GLU266 2.3 43.0 1.0
CD C:GLU213 2.4 29.7 1.0
O C:OH503 2.5 11.5 1.0
CD C:GLU162 3.0 31.9 1.0
CD C:GLU266 3.0 42.7 1.0
OE1 C:GLU162 3.4 30.2 1.0
OE1 C:GLU266 3.4 38.0 1.0
FE C:FE501 3.4 43.2 1.0
CAN C:CHW504 3.9 55.9 1.0
CB C:ALA126 3.9 34.8 1.0
CG C:GLU213 4.0 29.6 1.0
ND1 C:HIS269 4.0 36.9 1.0
OAM C:CHW504 4.1 62.9 1.0
CG C:GLU162 4.2 31.1 1.0
CG C:GLU266 4.2 39.9 1.0
CB C:GLU266 4.7 37.8 1.0
OE2 C:GLU123 4.7 39.0 1.0
CA C:GLU266 4.8 36.3 1.0
CB C:ALA216 4.8 39.0 1.0
CE1 C:HIS269 4.8 34.1 1.0
CB C:GLU213 4.8 30.1 1.0
CG C:HIS269 5.0 32.6 1.0

Iron binding site 7 out of 8 in 5zdr

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Iron binding site 7 out of 8 in the Crystal Structure of Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative


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 Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe501

b:44.3
occ:1.00
OE1 D:GLU266 1.8 29.7 1.0
O D:OH503 2.1 9.9 1.0
OE1 D:GLU123 2.1 27.3 1.0
OE2 D:GLU123 2.3 26.4 1.0
ND1 D:HIS165 2.3 41.4 1.0
OE1 D:GLU162 2.3 21.6 1.0
CD D:GLU123 2.5 29.9 1.0
CD D:GLU266 2.9 28.8 1.0
CE1 D:HIS165 3.1 42.4 1.0
OE2 D:GLU266 3.3 23.8 1.0
CG D:HIS165 3.3 40.9 1.0
CD D:GLU162 3.5 25.1 1.0
FE D:FE502 3.6 33.5 1.0
CB D:HIS165 3.7 37.4 1.0
CG D:GLU123 4.0 31.4 1.0
CG D:GLU266 4.2 28.4 1.0
NE2 D:HIS165 4.2 44.5 1.0
OE2 D:GLU162 4.3 23.2 1.0
CA D:GLU162 4.3 30.2 1.0
CG D:GLU162 4.3 26.4 1.0
CD2 D:HIS165 4.3 43.6 1.0
CB D:GLU162 4.4 28.9 1.0
OH D:TYR220 4.6 36.8 1.0
CG2 D:ILE262 4.7 31.7 1.0
CAX D:CHW504 4.8 51.8 1.0
CB D:GLU123 4.9 32.4 1.0
O D:HOH606 4.9 25.1 1.0
O D:GLU162 4.9 36.9 1.0
CB D:ALA126 4.9 47.5 1.0
CE2 D:TYR220 4.9 41.6 1.0

Iron binding site 8 out of 8 in 5zdr

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Iron binding site 8 out of 8 in the Crystal Structure of Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative


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 Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe502

b:33.5
occ:1.00
OE2 D:GLU266 2.0 23.8 1.0
O D:HOH606 2.1 25.1 1.0
OE2 D:GLU213 2.2 32.1 1.0
O D:OH503 2.2 9.9 1.0
OE2 D:GLU162 2.3 23.2 1.0
OE1 D:GLU162 2.6 21.6 1.0
OE1 D:GLU213 2.7 34.0 1.0
CD D:GLU162 2.8 25.1 1.0
CD D:GLU213 2.8 34.8 1.0
CD D:GLU266 3.1 28.8 1.0
OE1 D:GLU266 3.5 29.7 1.0
FE D:FE501 3.6 44.3 1.0
OAM D:CHW504 3.9 55.0 1.0
CAN D:CHW504 4.0 50.2 1.0
CG D:GLU162 4.3 26.4 1.0
CG D:GLU213 4.3 33.8 1.0
CB D:ALA126 4.3 47.5 1.0
CG D:GLU266 4.4 28.4 1.0
ND1 D:HIS269 4.6 29.3 1.0
OE2 D:GLU123 4.7 26.4 1.0
CB D:GLU266 4.7 29.7 1.0
CB D:ALA216 4.7 34.6 1.0
CA D:GLU266 4.9 29.1 1.0

Reference:

T.Shiba, D.K.Inaoka, G.Takahashi, C.Tsuge, Y.Kido, L.Young, S.Ueda, E.O.Balogun, T.Nara, T.Honma, A.Tanaka, M.Inoue, H.Saimoto, S.Harada, A.L.Moore, K.Kita. Insights Into the Ubiquinol/Dioxygen Binding and Proton Relay Pathways of the Alternative Oxidase. Biochim Biophys Acta V.1860 375 2019BIOENERG.
ISSN: ISSN 1879-2650
PubMed: 30910528
DOI: 10.1016/J.BBABIO.2019.03.008
Page generated: Wed Aug 6 03:31:38 2025

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