Chlorine in PDB 9fii: Crystal Structure of Oxidized Nuoef Variant E222K(Nuof) From Aquifex Aeolicus

The structure of Crystal Structure of Oxidized Nuoef Variant E222K(Nuof) From Aquifex Aeolicus, PDB code: 9fii was solved by D.Wohlwend, T.Friedrich, S.Goeppert-Asadollahpour, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.43 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.072, 113.397, 189.555, 90, 90, 90
R / Rfree (%)	20.8 / 24.9

The structure of Crystal Structure of Oxidized Nuoef Variant E222K(Nuof) From Aquifex Aeolicus also contains other interesting chemical elements:

Sodium	(Na)	9 atoms
Iron	(Fe)	12 atoms

The binding sites of Chlorine atom in the Crystal Structure of Oxidized Nuoef Variant E222K(Nuof) From Aquifex Aeolicus (pdb code 9fii). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Oxidized Nuoef Variant E222K(Nuof) From Aquifex Aeolicus, PDB code: 9fii:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of Oxidized Nuoef Variant E222K(Nuof) From Aquifex Aeolicus


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 Oxidized Nuoef Variant E222K(Nuof) From Aquifex Aeolicus within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl504 b:43.5 occ:1.00 O B:HOH731 3.1 21.8 1.0 O3' B:FMN502 3.5 23.6 1.0 O2' B:FMN502 3.9 23.6 1.0 C1' B:FMN502 4.2 22.9 1.0 C2' B:FMN502 4.4 23.1 1.0 C3' B:FMN502 4.4 23.3 1.0 C9 B:FMN502 4.5 23.6 1.0 CB B:ALA69 4.6 38.0 1.0 NZ B:LYS202 4.9 49.6 1.0 C8M B:FMN502 5.0 24.4 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of Oxidized Nuoef Variant E222K(Nuof) From Aquifex Aeolicus


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 Oxidized Nuoef Variant E222K(Nuof) From Aquifex Aeolicus within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl203 b:50.5 occ:1.00 O C:HOH309 3.3 16.3 1.0 O C:HOH344 3.3 37.4 1.0 N C:LYS26 3.7 36.0 1.0 CG C:LYS26 3.9 40.2 1.0 CA C:LYS25 3.9 36.3 1.0 O C:HOH339 3.9 32.8 1.0 NH2 C:ARG27 4.0 35.5 1.0 CB C:LYS25 4.1 36.3 1.0 CG C:LYS25 4.3 37.9 1.0 C C:LYS25 4.4 35.0 1.0 CE C:LYS26 4.5 44.6 1.0 CD C:LYS26 4.6 42.8 1.0 CB C:LYS26 4.6 38.5 1.0 O C:PRO24 4.8 37.5 1.0 CA C:LYS26 4.8 36.1 1.0 O C:HOH327 4.9 21.8 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of Oxidized Nuoef Variant E222K(Nuof) From Aquifex Aeolicus


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 Oxidized Nuoef Variant E222K(Nuof) From Aquifex Aeolicus within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl505 b:42.6 occ:1.00 N D:LYS160 3.6 27.9 1.0 CA D:GLY159 3.9 25.9 1.0 O D:HOH680 4.1 30.2 1.0 C D:GLY159 4.3 26.5 1.0 CB D:LYS160 4.4 30.9 1.0 CD D:LYS160 4.5 33.8 1.0 CA D:LYS160 4.5 28.9 1.0 O D:LYS160 4.6 28.9 1.0 CG D:LYS160 4.6 31.6 1.0 O D:LEU158 5.0 25.9 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of Oxidized Nuoef Variant E222K(Nuof) From Aquifex Aeolicus


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 Oxidized Nuoef Variant E222K(Nuof) From Aquifex Aeolicus within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl506 b:68.6 occ:1.00 NH1 D:ARG27 3.0 31.1 1.0 CD D:LYS25 3.3 40.8 1.0 NZ D:LYS25 3.3 41.0 1.0 CD B:LYS160 3.5 36.8 1.0 O D:HOH700 3.6 8.8 1.0 CE D:LYS25 3.8 40.8 1.0 CZ D:ARG27 4.0 30.3 1.0 CE B:LYS160 4.1 38.4 1.0 NE D:ARG27 4.1 30.1 1.0 CG D:LYS25 4.6 37.6 1.0 NZ B:LYS160 4.7 37.8 1.0 CG B:LYS160 4.8 34.8 1.0 OE2 D:GLU33 4.8 29.0 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of Oxidized Nuoef Variant E222K(Nuof) From Aquifex Aeolicus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Oxidized Nuoef Variant E222K(Nuof) From Aquifex Aeolicus within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl507 b:56.5 occ:1.00 N D:VAL289 3.5 46.8 1.0 CA D:LYS288 4.0 51.8 1.0 CZ D:PHE277 4.1 39.0 1.0 CG2 D:VAL289 4.1 43.3 1.0 CB D:VAL289 4.2 43.5 1.0 C D:LYS288 4.2 48.3 1.0 CD D:LYS288 4.4 62.4 1.0 CB D:LYS288 4.4 55.3 1.0 CA D:VAL289 4.4 44.4 1.0 CE2 D:PHE277 4.7 38.4 1.0 CE1 D:PHE277 4.9 39.8 1.0 O D:LYS287 5.0 48.7 1.0

S.Goppert-Asadollahpour, D.Wohlwend, T.Friedrich. Structural Robustness of the Nadh Binding Site in Nadh:Ubiquinone Oxidoreductase (Complex I). Biochim Biophys Acta V.1865 49491 2024BIOENERG.
ISSN: ISSN 1879-2650
PubMed: 38960077
DOI: 10.1016/J.BBABIO.2024.149491