Chlorine in PDB 9fil: Crystal Structure of Reduced Nuoef Variant E222K(Nuof) From Aquifex Aeolicus Bound to Nad+

The structure of Crystal Structure of Reduced Nuoef Variant E222K(Nuof) From Aquifex Aeolicus Bound to Nad+, PDB code: 9fil 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)	49.40 / 2.54
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.136, 115.539, 189.92, 90, 90, 90
R / Rfree (%)	20.1 / 24.8

The structure of Crystal Structure of Reduced Nuoef Variant E222K(Nuof) From Aquifex Aeolicus Bound to Nad+ also contains other interesting chemical elements:

Sodium	(Na)	10 atoms
Iron	(Fe)	12 atoms

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

Chlorine binding site 1 out of 3 in the Crystal Structure of Reduced Nuoef Variant E222K(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 E222K(Nuof) From Aquifex Aeolicus Bound to Nad+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl506 b:14.2 occ:1.00 O B:HOH655 3.1 21.0 1.0 CE B:LYS222 3.2 12.4 1.0 N B:LEU251 3.2 17.1 1.0 CD B:ARG66 3.4 20.3 1.0 CD B:LYS222 3.4 12.3 1.0 CA B:LYS250 3.8 19.8 1.0 CD B:LYS250 3.8 22.3 1.0 C B:LYS250 4.0 18.5 1.0 CB B:LEU251 4.0 15.8 1.0 CG B:ARG66 4.0 19.5 1.0 CB B:LYS222 4.1 11.6 1.0 CB B:ARG66 4.2 18.8 1.0 CA B:LEU251 4.2 16.4 1.0 CG B:LYS250 4.2 22.1 1.0 CG B:LEU251 4.2 15.9 1.0 O B:LEU251 4.3 15.6 1.0 CG B:LYS222 4.3 11.7 1.0 NZ B:LYS102 4.3 15.0 1.0 O B:PRO249 4.4 20.7 1.0 NH2 B:ARG66 4.4 24.0 1.0 CB B:LYS250 4.5 21.4 1.0 NE B:ARG66 4.5 21.9 1.0 NZ B:LYS222 4.6 11.9 1.0 C B:LEU251 4.7 15.8 1.0 N B:LYS250 4.9 20.8 1.0 CZ B:ARG66 4.9 23.9 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Reduced Nuoef Variant E222K(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 E222K(Nuof) From Aquifex Aeolicus Bound to Nad+ within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl505 b:21.6 occ:1.00 CE D:LYS222 2.8 14.1 1.0 O D:HOH632 3.1 7.3 1.0 CD D:LYS250 3.3 17.2 1.0 CD D:LYS222 3.4 13.7 1.0 N D:LEU251 3.4 15.1 1.0 CD D:ARG66 3.5 18.2 1.0 CB D:LYS222 3.9 12.5 1.0 CG D:ARG66 3.9 17.7 1.0 CB D:ARG66 3.9 16.8 1.0 NE D:ARG66 4.0 19.1 1.0 CA D:LYS250 4.0 17.1 1.0 CB D:LEU251 4.0 14.0 1.0 NZ D:LYS222 4.1 13.9 1.0 CG D:LYS222 4.2 12.8 1.0 CG D:LYS250 4.2 18.1 1.0 C D:LYS250 4.2 16.4 1.0 CA D:LEU251 4.3 14.7 1.0 O D:LEU251 4.4 14.3 1.0 CG D:LEU251 4.5 14.1 1.0 CB D:LYS250 4.6 18.1 1.0 O D:PRO249 4.7 17.8 1.0 C D:LEU251 4.8 14.5 1.0 O D:ARG66 5.0 16.7 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Reduced Nuoef Variant E222K(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 E222K(Nuof) From Aquifex Aeolicus Bound to Nad+ within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl506 b:64.0 occ:1.00 O D:HOH726 3.3 21.5 1.0 OE2 D:GLU333 3.6 27.4 1.0 NZ D:LYS337 3.6 19.9 1.0 CE1 C:HIS92 3.7 18.6 1.0 CE2 D:TYR368 4.1 24.4 1.0 NE2 C:HIS92 4.2 19.0 1.0 CG D:GLU333 4.2 23.9 1.0 CD D:GLU333 4.3 25.9 1.0 CE D:LYS337 4.4 18.8 1.0 OH D:TYR368 4.4 25.8 1.0 CZ D:TYR368 4.5 25.0 1.0 ND1 C:HIS92 4.6 17.5 1.0 CD2 D:TYR368 4.8 23.8 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