Chlorine in PDB 9fea: Crystal Structure of Reduced Nuoef Variant P228R(Nuof) From Aquifex Aeolicus Bound to Nad+

The structure of Crystal Structure of Reduced Nuoef Variant P228R(Nuof) From Aquifex Aeolicus Bound to Nad+, PDB code: 9fea 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)	49.49 / 1.66
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	63.582, 115.785, 190.011, 90, 90, 90
R / Rfree (%)	17.3 / 19.6

The structure of Crystal Structure of Reduced Nuoef Variant P228R(Nuof) From Aquifex Aeolicus Bound to Nad+ also contains other interesting chemical elements:

Sodium	(Na)	14 atoms
Iron	(Fe)	12 atoms

The binding sites of Chlorine atom in the Crystal Structure of Reduced Nuoef Variant P228R(Nuof) From Aquifex Aeolicus Bound to Nad+ (pdb code 9fea). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Reduced Nuoef Variant P228R(Nuof) From Aquifex Aeolicus Bound to Nad+, PDB code: 9fea:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Reduced Nuoef Variant P228R(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 P228R(Nuof) From Aquifex Aeolicus Bound to Nad+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:54.2 occ:1.00 NA A:NA205 2.5 53.1 1.0 O A:HOH303 2.7 57.0 1.0 O A:HOH396 3.0 24.2 1.0 N A:LYS26 3.3 25.8 1.0 CG A:LYS26 3.7 32.7 1.0 CA A:LYS25 3.8 25.6 1.0 O A:HOH437 3.9 39.9 1.0 CB A:LYS26 4.0 29.2 1.0 C A:LYS25 4.0 24.6 1.0 NA A:NA206 4.1 58.9 1.0 CB A:LYS25 4.1 27.0 1.0 O A:HOH405 4.2 47.5 1.0 CA A:LYS26 4.2 26.4 1.0 CD A:LYS26 4.4 36.4 1.0 NH2 A:ARG27 4.5 33.6 1.0 CE A:LYS26 4.7 40.6 1.0 CG A:LYS25 4.7 29.0 1.0 O1 A:SO4203 4.8 61.5 1.0 O A:PRO24 4.8 25.7 1.0 O A:HOH374 4.8 33.1 1.0 O3 A:SO4203 4.9 58.8 1.0 OE1 A:GLU57 4.9 49.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Reduced Nuoef Variant P228R(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 P228R(Nuof) From Aquifex Aeolicus Bound to Nad+ within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl204 b:53.1 occ:1.00 NA C:NA205 2.5 54.1 1.0 O C:HOH387 2.7 35.7 1.0 O C:HOH405 3.1 26.8 1.0 N C:LYS26 3.2 28.3 1.0 CA C:LYS25 3.7 27.5 1.0 CG C:LYS26 3.8 35.8 1.0 O C:HOH447 3.9 42.0 1.0 C C:LYS25 3.9 26.1 1.0 CB C:LYS26 4.0 32.0 1.0 CB C:LYS25 4.1 28.4 1.0 CA C:LYS26 4.2 28.6 1.0 O C:HOH312 4.3 42.4 1.0 CD C:LYS26 4.4 39.6 1.0 O1 C:SO4203 4.6 56.1 1.0 O C:PRO24 4.6 29.8 1.0 NH2 C:ARG27 4.6 36.0 1.0 CE C:LYS26 4.6 44.4 1.0 CG C:LYS25 4.6 30.3 1.0 O C:HOH396 4.8 39.3 1.0 N C:LYS25 4.9 26.2 1.0 N C:ARG27 5.0 27.2 1.0 OE1 C:GLU57 5.0 47.2 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