Chlorine in PDB 9fe0: Crystal Structure of Reduced Nuoef Variant R66G(Nuof) From Aquifex Aeolicus Bound to Nad+

The structure of Crystal Structure of Reduced Nuoef Variant R66G(Nuof) From Aquifex Aeolicus Bound to Nad+, PDB code: 9fe0 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)	48.20 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	63.527, 116.5, 190.823, 90, 90, 90
R / Rfree (%)	18.6 / 22.9

The structure of Crystal Structure of Reduced Nuoef Variant R66G(Nuof) From Aquifex Aeolicus Bound to Nad+ 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 Reduced Nuoef Variant R66G(Nuof) From Aquifex Aeolicus Bound to Nad+ (pdb code 9fe0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Reduced Nuoef Variant R66G(Nuof) From Aquifex Aeolicus Bound to Nad+, PDB code: 9fe0:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of Reduced Nuoef Variant R66G(Nuof) From Aquifex Aeolicus Bound to Nad+


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 Reduced Nuoef Variant R66G(Nuof) From Aquifex Aeolicus Bound to Nad+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:61.0 occ:1.00 O A:HOH369 3.1 40.0 1.0 N A:LEU60 3.5 45.6 1.0 CA A:PRO59 3.8 44.8 1.0 C A:PRO59 4.2 43.9 1.0 CB A:LEU60 4.2 48.0 1.0 CB A:PRO59 4.2 44.9 1.0 CA A:LEU60 4.5 45.5 1.0 O A:LEU58 5.0 45.1 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of Reduced Nuoef Variant R66G(Nuof) From Aquifex Aeolicus Bound to Nad+


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 Reduced Nuoef Variant R66G(Nuof) From Aquifex Aeolicus Bound to Nad+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl507 b:71.1 occ:1.00 ND2 B:ASN48 3.2 37.6 1.0 CA B:LYS45 3.8 32.4 1.0 CB B:ASN48 3.9 36.5 1.0 CG B:ASN48 4.0 37.2 1.0 CB B:LYS45 4.2 32.5 1.0 CG B:LYS45 4.2 33.9 1.0 N B:LYS45 4.5 31.0 1.0 O B:GLU44 4.6 31.5 1.0 O B:LYS45 4.6 33.4 1.0 C B:LYS45 4.7 32.4 1.0 C B:GLU44 4.9 31.5 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of Reduced Nuoef Variant R66G(Nuof) From Aquifex Aeolicus Bound to Nad+


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 Reduced Nuoef Variant R66G(Nuof) From Aquifex Aeolicus Bound to Nad+ within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl205 b:62.7 occ:1.00 N C:LEU60 3.7 43.6 1.0 O C:HOH368 3.8 36.7 1.0 CA C:PRO59 4.1 43.2 1.0 NZ C:LYS50 4.1 61.1 1.0 CB C:LEU60 4.3 45.4 1.0 C C:PRO59 4.4 42.1 1.0 CB C:PRO59 4.6 43.2 1.0 CA C:LEU60 4.7 43.2 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of Reduced Nuoef Variant R66G(Nuof) From Aquifex Aeolicus Bound to Nad+


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 Reduced Nuoef Variant R66G(Nuof) From Aquifex Aeolicus Bound to Nad+ within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl206 b:65.8 occ:1.00 O D:HOH730 3.6 28.9 1.0 ND2 C:ASN97 3.6 34.5 1.0 CE1 C:HIS92 3.8 29.8 1.0 NE2 C:HIS92 4.4 30.1 1.0 OH D:TYR368 4.6 37.0 1.0 CG C:ASN97 4.7 33.1 1.0 OE2 D:GLU333 4.9 32.9 1.0 OD1 C:ASN97 4.9 32.2 1.0 ND1 C:HIS92 5.0 28.1 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of Reduced Nuoef Variant R66G(Nuof) From Aquifex Aeolicus Bound to Nad+


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 Reduced Nuoef Variant R66G(Nuof) From Aquifex Aeolicus Bound to Nad+ within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl207 b:60.3 occ:1.00 O C:HOH357 3.3 31.7 1.0 CB C:PRO124 4.0 26.8 1.0 CG2 C:VAL87 4.0 21.3 1.0 CG C:PRO124 4.2 28.0 1.0 NE2 D:HIS344 4.3 44.9 1.0 CE1 D:HIS344 4.5 44.9 1.0 NE2 C:GLN126 4.9 28.4 1.0 CB C:VAL87 4.9 21.8 1.0 CG1 C:VAL87 5.0 22.2 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of Reduced Nuoef Variant R66G(Nuof) From Aquifex Aeolicus Bound to Nad+


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Reduced Nuoef Variant R66G(Nuof) From Aquifex Aeolicus Bound to Nad+ within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl507 b:61.2 occ:1.00 NZ D:LYS24 3.6 31.3 1.0 ND2 D:ASN17 4.0 30.2 1.0 CE D:LYS24 4.2 30.2 1.0 OD1 D:ASN17 4.4 28.9 1.0 CG D:ASN17 4.6 29.3 1.0 CE D:LYS21 4.7 37.5 1.0 O D:LYS21 5.0 27.6 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