Iron in PDB 5gn7: Crystal Structure of Alternative Oxidase From Trypanosoma Brucei Brucei Complexed with Cumarin Derivative-17

The structure of Crystal Structure of Alternative Oxidase From Trypanosoma Brucei Brucei Complexed with Cumarin Derivative-17, PDB code: 5gn7 was solved by E.O.Balogun, D.K.Inaoka, T.Shiba, T.Tsuge, B.May, T.Sato, Y.Kido, N.Takeshi, T.Aoki, T.Honma, A.Tanaka, M.Inoue, S.Matsuoka, P.A.M.Michels, Y.Watanabe, A.L.Moore, S.Harada, K.Kita, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.54 / 3.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	151.312, 222.726, 63.165, 90.00, 114.70, 90.00
R / Rfree (%)	19.5 / 26.8

The binding sites of Iron atom in the Crystal Structure of Alternative Oxidase From Trypanosoma Brucei Brucei Complexed with Cumarin Derivative-17 (pdb code 5gn7). 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 Alternative Oxidase From Trypanosoma Brucei Brucei Complexed with Cumarin Derivative-17, PDB code: 5gn7:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in the Crystal Structure of Alternative Oxidase From Trypanosoma Brucei Brucei Complexed with Cumarin Derivative-17


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 Alternative Oxidase From Trypanosoma Brucei Brucei Complexed with Cumarin Derivative-17 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:57.2 occ:1.00 OE1 A:GLU162 2.0 52.4 1.0 OE2 A:GLU123 2.2 68.4 1.0 OAC A:6XZ503 2.3 65.8 1.0 OE1 A:GLU266 2.3 54.2 1.0 OE1 A:GLU123 2.4 61.6 1.0 CD A:GLU123 2.6 67.4 1.0 CD A:GLU162 2.8 56.8 1.0 OE2 A:GLU162 2.9 51.9 1.0 CD A:GLU266 2.9 51.1 1.0 ND1 A:HIS165 3.1 72.6 1.0 FE A:FE502 3.1 54.4 1.0 OE2 A:GLU266 3.4 42.4 1.0 CAT A:6XZ503 3.5 83.6 1.0 OAD A:6XZ503 3.5 61.2 1.0 OH A:TYR220 3.6 61.0 1.0 CE1 A:HIS165 3.6 73.2 1.0 CG A:GLU266 3.8 48.7 1.0 CAW A:6XZ503 4.0 85.3 1.0 CG A:GLU123 4.1 63.7 1.0 CB A:ALA126 4.1 45.2 1.0 CG A:GLU162 4.2 53.6 1.0 CG A:HIS165 4.3 70.2 1.0 CE2 A:TYR220 4.6 65.2 1.0 CZ A:TYR220 4.6 63.6 1.0 CAI A:6XZ503 4.7 90.7 1.0 CB A:HIS165 4.7 67.8 1.0 CB A:GLU123 4.8 59.2 1.0 CB A:GLU162 4.8 46.5 1.0 NE2 A:HIS165 4.9 71.8 1.0 OE1 A:GLU213 5.0 39.6 1.0

Iron binding site 2 out of 8 in the Crystal Structure of Alternative Oxidase From Trypanosoma Brucei Brucei Complexed with Cumarin Derivative-17


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 Alternative Oxidase From Trypanosoma Brucei Brucei Complexed with Cumarin Derivative-17 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:54.4 occ:1.00 OE2 A:GLU162 2.1 51.9 1.0 OE2 A:GLU266 2.5 42.4 1.0 OE2 A:GLU213 2.6 37.7 1.0 OE1 A:GLU213 2.7 39.6 1.0 OAC A:6XZ503 2.8 65.8 1.0 CD A:GLU162 2.8 56.8 1.0 OE1 A:GLU266 2.9 54.2 1.0 CD A:GLU213 3.0 45.0 1.0 CD A:GLU266 3.1 51.1 1.0 FE A:FE501 3.1 57.2 1.0 OE1 A:GLU162 3.5 52.4 1.0 CAT A:6XZ503 3.6 83.6 1.0 CG A:GLU162 3.7 53.6 1.0 CB A:ALA126 3.8 45.2 1.0 CAI A:6XZ503 3.8 90.7 1.0 OE2 A:GLU123 4.3 68.4 1.0 CG A:GLU213 4.5 48.5 1.0 CA A:ALA126 4.6 43.1 1.0 CG A:GLU266 4.6 48.7 1.0 ND1 A:HIS269 4.8 59.0 1.0 CAW A:6XZ503 4.8 85.3 1.0 CB A:GLU162 4.9 46.5 1.0

Iron binding site 3 out of 8 in the Crystal Structure of Alternative Oxidase From Trypanosoma Brucei Brucei Complexed with Cumarin Derivative-17


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 Alternative Oxidase From Trypanosoma Brucei Brucei Complexed with Cumarin Derivative-17 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:57.2 occ:1.00 O B:OH503 1.9 58.6 1.0 OE2 B:GLU123 1.9 53.6 1.0 OE1 B:GLU266 2.3 56.0 1.0 OE1 B:GLU123 2.4 47.8 1.0 CD B:GLU123 2.4 58.2 1.0 OE1 B:GLU162 2.5 36.3 1.0 CD B:GLU266 2.8 66.0 1.0 FE B:FE502 2.9 52.9 1.0 OE2 B:GLU266 3.0 70.4 1.0 CD B:GLU162 3.4 49.1 1.0 OE2 B:GLU162 3.6 47.9 1.0 OH B:TYR220 3.6 74.0 1.0 ND1 B:HIS165 3.9 49.0 1.0 CG B:GLU123 3.9 60.3 1.0 CG B:GLU266 4.0 65.3 1.0 CB B:ALA126 4.3 70.9 1.0 CE2 B:TYR220 4.3 82.9 1.0 CZ B:TYR220 4.4 82.2 1.0 OE1 B:GLU213 4.6 36.0 1.0 CE1 B:HIS165 4.6 51.6 1.0 CB B:GLU123 4.8 58.1 1.0 CG B:GLU162 4.9 51.1 1.0 CB B:ALA216 4.9 66.3 1.0 CG B:HIS165 5.0 50.5 1.0 CA B:GLU123 5.0 55.9 1.0

Iron binding site 4 out of 8 in the Crystal Structure of Alternative Oxidase From Trypanosoma Brucei Brucei Complexed with Cumarin Derivative-17


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 Alternative Oxidase From Trypanosoma Brucei Brucei Complexed with Cumarin Derivative-17 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe502 b:52.9 occ:1.00 OE1 B:GLU213 2.1 36.0 1.0 OE2 B:GLU266 2.1 70.4 1.0 O B:OH503 2.1 58.6 1.0 OE2 B:GLU162 2.3 47.9 1.0 OE2 B:GLU213 2.6 35.8 1.0 CD B:GLU213 2.7 41.3 1.0 FE B:FE501 2.9 57.2 1.0 CD B:GLU162 3.0 49.1 1.0 CD B:GLU266 3.1 66.0 1.0 OE1 B:GLU162 3.1 36.3 1.0 OE1 B:GLU266 3.6 56.0 1.0 CB B:ALA126 3.9 70.9 1.0 CG B:GLU213 4.2 43.4 1.0 CG B:GLU162 4.2 51.1 1.0 ND1 B:HIS269 4.3 59.7 1.0 CG B:GLU266 4.3 65.3 1.0 OE2 B:GLU123 4.5 53.6 1.0 CB B:ALA216 4.6 66.3 1.0 CB B:GLU266 4.6 64.0 1.0 OE1 B:GLU123 4.8 47.8 1.0 CA B:GLU266 4.9 58.9 1.0 CA B:GLU213 5.0 53.6 1.0

Iron binding site 5 out of 8 in the Crystal Structure of Alternative Oxidase From Trypanosoma Brucei Brucei Complexed with Cumarin Derivative-17


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 Alternative Oxidase From Trypanosoma Brucei Brucei Complexed with Cumarin Derivative-17 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:62.8 occ:1.00 O C:OH503 1.9 59.3 1.0 OE1 C:GLU266 2.3 60.4 1.0 OE1 C:GLU162 2.6 69.4 1.0 OE1 C:GLU123 2.6 46.3 1.0 OE2 C:GLU123 2.7 46.0 1.0 CD C:GLU266 3.0 65.0 1.0 CD C:GLU123 3.0 53.1 1.0 FE C:FE502 3.1 66.5 1.0 OE2 C:GLU266 3.5 66.2 1.0 CD C:GLU162 3.5 83.6 1.0 OE2 C:GLU162 3.7 89.3 1.0 CG C:GLU266 4.0 65.0 1.0 CB C:ALA126 4.1 85.1 1.0 ND1 C:HIS165 4.4 49.8 1.0 CG C:GLU123 4.5 59.2 1.0 CB C:ALA216 4.5 61.9 1.0 OH C:TYR220 4.6 78.0 1.0 CE2 C:TYR220 4.7 77.9 1.0 OE1 C:GLU213 4.7 70.9 1.0 CA C:GLU123 4.9 70.1 1.0 CG C:GLU162 5.0 78.3 1.0 CE1 C:HIS165 5.0 51.3 1.0

Iron binding site 6 out of 8 in the Crystal Structure of Alternative Oxidase From Trypanosoma Brucei Brucei Complexed with Cumarin Derivative-17


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 Alternative Oxidase From Trypanosoma Brucei Brucei Complexed with Cumarin Derivative-17 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe502 b:66.5 occ:1.00 OE1 C:GLU213 1.9 70.9 1.0 OE2 C:GLU162 2.2 89.3 1.0 O C:OH503 2.4 59.3 1.0 OE2 C:GLU266 2.5 66.2 1.0 OE2 C:GLU213 2.5 75.8 1.0 CD C:GLU213 2.5 82.8 1.0 CD C:GLU266 3.1 65.0 1.0 FE C:FE501 3.1 62.8 1.0 CD C:GLU162 3.2 83.6 1.0 OE1 C:GLU162 3.4 69.4 1.0 OE1 C:GLU266 3.6 60.4 1.0 ND1 C:HIS269 3.9 43.3 1.0 CG C:GLU266 3.9 65.0 1.0 CG C:GLU213 4.0 83.8 1.0 CB C:GLU266 4.1 58.5 1.0 CB C:ALA126 4.2 85.1 1.0 CB C:ALA216 4.5 61.9 1.0 CA C:GLU266 4.5 57.4 1.0 CG C:GLU162 4.6 78.3 1.0 CE1 C:HIS269 4.7 43.6 1.0 CA C:GLU213 4.8 80.6 1.0 CB C:GLU213 4.9 83.8 1.0 CG C:HIS269 5.0 46.7 1.0

Iron binding site 7 out of 8 in the Crystal Structure of Alternative Oxidase From Trypanosoma Brucei Brucei Complexed with Cumarin Derivative-17


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 Alternative Oxidase From Trypanosoma Brucei Brucei Complexed with Cumarin Derivative-17 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:62.0 occ:1.00 OE2 D:GLU123 1.9 47.0 1.0 OE1 D:GLU266 1.9 55.0 1.0 O D:OH503 2.0 38.8 1.0 OE1 D:GLU162 2.3 59.9 1.0 OE1 D:GLU123 2.3 48.2 1.0 CD D:GLU123 2.4 57.0 1.0 FE D:FE502 2.9 50.1 1.0 CD D:GLU266 2.9 56.9 1.0 CD D:GLU162 3.2 61.0 1.0 OE2 D:GLU266 3.2 44.3 1.0 OE2 D:GLU162 3.6 51.9 1.0 ND1 D:HIS165 3.8 60.9 1.0 CG D:GLU123 3.9 59.0 1.0 OH D:TYR220 3.9 64.4 1.0 CB D:ALA126 4.2 92.8 1.0 CG D:GLU266 4.2 58.4 1.0 CE1 D:HIS165 4.4 62.8 1.0 CG D:GLU162 4.4 61.3 1.0 CE2 D:TYR220 4.6 72.9 1.0 CA D:GLU123 4.6 67.3 1.0 CB D:GLU123 4.7 63.1 1.0 CB D:GLU162 4.7 56.2 1.0 CZ D:TYR220 4.8 69.1 1.0 OE1 D:GLU213 4.8 34.4 1.0 CG D:HIS165 4.8 59.7 1.0 CB D:ALA216 4.9 69.6 1.0

Iron binding site 8 out of 8 in the Crystal Structure of Alternative Oxidase From Trypanosoma Brucei Brucei Complexed with Cumarin Derivative-17


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 Alternative Oxidase From Trypanosoma Brucei Brucei Complexed with Cumarin Derivative-17 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe502 b:50.1 occ:1.00 OE2 D:GLU162 2.1 51.9 1.0 OE2 D:GLU266 2.2 44.3 1.0 O D:OH503 2.3 38.8 1.0 OE1 D:GLU213 2.5 34.4 1.0 OE2 D:GLU213 2.6 44.9 1.0 CD D:GLU162 2.8 61.0 1.0 FE D:FE501 2.9 62.0 1.0 CD D:GLU213 2.9 41.1 1.0 OE1 D:GLU162 3.1 59.9 1.0 CD D:GLU266 3.1 56.9 1.0 OE1 D:GLU266 3.3 55.0 1.0 CB D:ALA126 3.8 92.8 1.0 CG D:GLU162 4.0 61.3 1.0 OE2 D:GLU123 4.2 47.0 1.0 CG D:GLU213 4.4 44.3 1.0 CG D:GLU266 4.6 58.4 1.0 ND1 D:HIS269 4.7 61.0 1.0 CB D:ALA216 4.9 69.6 1.0

E.O.Balogun, D.K.Inaoka, T.Shiba, T.Tsuge, B.May, T.Sato, Y.Kido, N.Takeshi, T.Aoki, T.Honma, A.Tanaka, M.Inoue, S.Matsuoka, P.A.M.Michels, Y.Watanabe, A.L.Moore, S.Harada, K.Kita. Discovery of Trypanocidal Coumarins with Dual-Inhibition For African Trypanosomes Glycerol Kinase and Alternative Oxidase To Be Published.