Chlorine in PDB 3vva: Crystal Structure of Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative

The structure of Crystal Structure of Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative, PDB code: 3vva was solved by T.Shiba, Y.Kido, K.Sakamoto, D.K.Inaoka, C.Tsuge, R.Tatsumi, E.O.Balogun, T.Nara, T.Aoki, T.Honma, A.Tanaka, M.Inoue, S.Matsuoka, H.Saimoto, 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)	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 (%)	21.4 / 25.6

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

Iron

(Fe)

8 atoms

The binding sites of Chlorine atom in the Crystal Structure of Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative (pdb code 3vva). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Ascofuranone Derivative, PDB code: 3vva:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 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 Chlorine with other atoms in the Cl 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:Cl504 b:49.9 occ:1.00 CLAW A:CHW504 0.0 49.9 1.0 CAV A:CHW504 1.7 37.5 1.0 CAP A:CHW504 2.6 36.6 1.0 OAQ A:CHW504 2.7 40.4 1.0 CAU A:CHW504 2.8 34.1 1.0 CAX A:CHW504 3.2 34.0 1.0 CD1 A:LEU212 3.7 23.8 1.0 CAC A:CHW504 3.9 33.8 1.0 CAO A:CHW504 4.0 30.9 1.0 O A:LEU212 4.2 33.5 1.0 FE A:FE502 4.2 32.3 1.0 CB A:ALA216 4.3 32.9 1.0 CD2 A:LEU212 4.4 23.9 1.0 CG A:LEU212 4.5 24.4 1.0 CAB A:CHW504 4.5 31.1 1.0 OE1 A:GLU213 4.6 25.9 1.0 CB A:LEU212 4.6 26.6 1.0 CB A:ALA126 4.6 33.3 1.0 C A:LEU212 4.6 29.7 1.0 O A:OH503 4.6 16.7 1.0 CA A:LEU212 5.0 27.5 1.0

Chlorine binding site 2 out of 4 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 Chlorine with other atoms in the Cl 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 B:Cl504 b:40.9 occ:1.00 CLAW B:CHW504 0.0 40.9 1.0 CAV B:CHW504 1.7 37.6 1.0 CAP B:CHW504 2.6 37.7 1.0 OAQ B:CHW504 2.7 41.1 1.0 CAU B:CHW504 2.7 36.2 1.0 CAX B:CHW504 3.2 34.6 1.0 O B:OH503 3.7 17.6 1.0 CAC B:CHW504 3.9 38.1 1.0 CB B:ALA216 4.0 32.0 1.0 CAO B:CHW504 4.0 34.0 1.0 OE1 B:GLU213 4.1 27.4 1.0 FE B:FE502 4.2 32.1 1.0 O B:LEU212 4.3 36.2 1.0 CB B:LEU212 4.4 30.8 1.0 CAB B:CHW504 4.4 36.8 1.0 C B:LEU212 4.6 33.4 1.0 CD2 B:LEU212 4.7 28.2 1.0 CB B:ALA126 4.8 27.1 1.0 CD B:GLU213 4.8 27.6 1.0 CD1 B:LEU212 4.8 28.0 1.0 CG B:LEU212 4.9 29.4 1.0 CA B:ALA216 4.9 31.5 1.0

Chlorine binding site 3 out of 4 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 Chlorine with other atoms in the Cl 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 C:Cl504 b:64.5 occ:1.00 CLAW C:CHW504 0.0 64.5 1.0 CAV C:CHW504 1.7 57.0 1.0 CAP C:CHW504 2.7 55.9 1.0 CAU C:CHW504 2.7 55.9 1.0 OAQ C:CHW504 2.9 59.6 1.0 CAX C:CHW504 3.1 54.6 1.0 O C:LEU212 3.2 42.1 1.0 OE1 C:GLU213 3.3 32.9 1.0 FE C:FE502 3.9 39.6 1.0 CB C:ALA216 3.9 38.4 1.0 CAC C:CHW504 4.0 53.0 1.0 CAO C:CHW504 4.0 51.0 1.0 O C:OH503 4.0 12.8 1.0 C C:LEU212 4.1 38.7 1.0 CD C:GLU213 4.5 32.7 1.0 CAB C:CHW504 4.5 51.4 1.0 CB C:LEU212 4.6 38.2 1.0 CB C:ALA126 4.6 34.3 1.0 CA C:ALA216 4.8 36.7 1.0 N C:GLU213 4.9 36.6 1.0 CA C:LEU212 4.9 38.0 1.0 CA C:GLU213 4.9 34.6 1.0 N C:ALA216 4.9 36.4 1.0 CD2 C:LEU212 5.0 35.1 1.0

Chlorine binding site 4 out of 4 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 Chlorine with other atoms in the Cl 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 D:Cl504 b:61.1 occ:1.00 CLAW D:CHW504 0.0 61.1 1.0 CAV D:CHW504 1.7 56.5 1.0 CAP D:CHW504 2.7 54.9 1.0 CAU D:CHW504 2.7 54.0 1.0 OAQ D:CHW504 2.9 54.8 1.0 CAX D:CHW504 3.0 52.6 1.0 O D:OH503 3.3 13.6 1.0 CB D:ALA216 3.9 34.0 1.0 FE D:FE502 4.0 35.8 1.0 CAC D:CHW504 4.0 55.1 1.0 CAO D:CHW504 4.0 53.0 1.0 CB D:ALA126 4.4 39.5 1.0 CB D:LEU122 4.5 34.7 1.0 CAB D:CHW504 4.5 54.5 1.0 OE2 D:GLU266 4.7 25.8 1.0 O D:LEU122 4.8 35.3 1.0 CA D:ALA216 4.9 33.9 1.0 C D:LEU122 4.9 35.0 1.0 O D:LEU212 5.0 34.0 1.0

T.Shiba, Y.Kido, K.Sakamoto, D.K.Inaoka, C.Tsuge, R.Tatsumi, G.Takahashi, E.O.Balogun, T.Nara, T.Aoki, T.Honma, A.Tanaka, M.Inoue, S.Matsuoka, H.Saimoto, A.L.Moore, S.Harada, K.Kita. Structure of the Trypanosome Cyanide-Insensitive Alternative Oxidase Proc.Natl.Acad.Sci.Usa V. 110 4580 2013.
ISSN: ISSN 0027-8424
PubMed: 23487766
DOI: 10.1073/PNAS.1218386110