Chlorine in PDB 3w54: Crystal Structure of Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Colletochlorin B

The structure of Crystal Structure of Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Colletochlorin B, PDB code: 3w54 was solved by 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, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.89 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	228.017, 137.920, 63.058, 90.00, 106.08, 90.00
R / Rfree (%)	18.5 / 22.7

The structure of Crystal Structure of Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Colletochlorin B 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 Colletochlorin B (pdb code 3w54). 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 Colletochlorin B, PDB code: 3w54:
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 Colletochlorin B


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 Colletochlorin B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:35.2 occ:1.00 CL A:RNB504 0.0 35.2 1.0 CAT A:RNB504 1.9 30.6 1.0 CAR A:RNB504 2.8 29.7 1.0 O A:HOH643 2.8 16.0 1.0 OAF A:RNB504 2.8 32.2 1.0 CAQ A:RNB504 2.9 29.3 1.0 CAD A:RNB504 3.3 30.7 1.0 O A:OH503 3.9 16.3 1.0 OE1 A:GLU213 4.0 27.7 1.0 CB A:LEU212 4.0 22.0 1.0 FE A:FE502 4.1 29.9 1.0 CAV A:RNB504 4.1 28.1 1.0 O A:LEU212 4.1 25.0 1.0 CAU A:RNB504 4.2 26.3 1.0 CB A:ALA216 4.3 29.2 1.0 C A:LEU212 4.4 24.3 1.0 CD2 A:LEU212 4.5 22.8 1.0 CD1 A:LEU212 4.6 21.7 1.0 CG A:LEU212 4.6 22.4 1.0 CAS A:RNB504 4.6 25.7 1.0 CA A:LEU212 4.7 23.2 1.0 CB A:ALA126 4.7 29.1 1.0 CD A:GLU213 4.8 28.0 1.0 O A:HOH619 4.9 13.4 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Colletochlorin B


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 Colletochlorin B within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl504 b:70.8 occ:1.00 CL B:RNB504 0.0 70.8 1.0 CAT B:RNB504 1.8 63.5 1.0 CAR B:RNB504 2.7 60.4 1.0 OAF B:RNB504 2.8 59.5 1.0 CAQ B:RNB504 2.9 59.7 1.0 CAD B:RNB504 3.2 56.1 1.0 O B:OH503 3.7 24.1 1.0 FE B:FE502 3.8 42.1 1.0 OE1 B:GLU213 3.9 40.2 1.0 CAV B:RNB504 4.1 58.9 1.0 CAU B:RNB504 4.2 57.8 1.0 O B:LEU212 4.2 36.4 1.0 CB B:ALA216 4.2 30.7 1.0 CB B:LEU212 4.3 39.2 1.0 CB B:ALA126 4.5 35.6 1.0 C B:LEU212 4.5 38.0 1.0 CAS B:RNB504 4.6 59.4 1.0 CD2 B:LEU212 4.7 38.6 1.0 CD B:GLU213 4.8 39.0 1.0 CB B:LEU122 4.8 41.8 1.0 CD1 B:LEU212 4.9 36.5 1.0 CG B:LEU212 4.9 39.6 1.0 CA B:LEU212 4.9 37.6 1.0 O B:LEU122 5.0 37.7 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Colletochlorin B


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 Colletochlorin B within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl504 b:56.3 occ:1.00 CL C:RNB504 0.0 56.3 1.0 CAT C:RNB504 1.8 44.1 1.0 CAR C:RNB504 2.7 44.9 1.0 CAQ C:RNB504 2.8 40.0 1.0 OAF C:RNB504 2.9 41.5 1.0 CAD C:RNB504 3.1 36.7 1.0 O C:OH503 3.5 19.9 1.0 CB C:ALA216 3.8 36.1 1.0 OE1 C:GLU213 3.9 34.7 1.0 FE C:FE502 4.0 34.4 1.0 CAV C:RNB504 4.1 43.4 1.0 CAU C:RNB504 4.1 38.1 1.0 O C:LEU212 4.1 36.4 1.0 CD1 C:LEU212 4.2 45.2 1.0 CB C:ALA126 4.5 39.6 1.0 CAS C:RNB504 4.5 40.5 1.0 CB C:LEU212 4.6 39.4 1.0 C C:LEU212 4.6 36.0 1.0 CA C:ALA216 4.7 37.2 1.0 CG C:LEU212 4.9 43.8 1.0 N C:ALA216 5.0 36.9 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Cyanide-Insensitive Alternative Oxidase From Trypanosoma Brucei with Colletochlorin B


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 Colletochlorin B within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl504 b:47.9 occ:1.00 CL D:RNB504 0.0 47.9 1.0 CAT D:RNB504 1.7 31.1 1.0 CAR D:RNB504 2.7 33.0 1.0 CAQ D:RNB504 2.7 30.0 1.0 OAF D:RNB504 2.8 30.2 1.0 CAD D:RNB504 3.0 27.8 1.0 O D:OH503 3.5 14.9 1.0 CD1 D:LEU212 3.8 41.5 1.0 CB D:ALA216 3.9 26.5 1.0 FE D:FE502 4.0 27.8 1.0 CAU D:RNB504 4.0 28.9 1.0 CAV D:RNB504 4.0 33.1 1.0 OE1 D:GLU213 4.1 26.8 1.0 CB D:ALA126 4.4 24.0 1.0 CAS D:RNB504 4.4 28.9 1.0 O D:LEU212 4.6 32.4 1.0 CB D:LEU122 4.6 28.9 1.0 CA D:ALA216 4.8 27.1 1.0 CB D:LEU212 4.8 36.0 1.0 CG D:LEU212 4.9 39.1 1.0 O D:LEU122 4.9 28.4 1.0 C D:LEU212 5.0 33.6 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