Chlorine in PDB 9qge: Crystal Structure of An Nadh-Accepting Ene Reductase Variant NOSTOCER1-L1,5 Mutant D352K

The structure of Crystal Structure of An Nadh-Accepting Ene Reductase Variant NOSTOCER1-L1,5 Mutant D352K, PDB code: 9qge was solved by D.Bischoff, B.Walla, R.Janowski, A.Maslakova, D.Niessing, D.Weuster-Botz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.85 / 1.43
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.4, 68.16, 91.63, 90, 94.07, 90
R / Rfree (%)	15.1 / 19.5

The structure of Crystal Structure of An Nadh-Accepting Ene Reductase Variant NOSTOCER1-L1,5 Mutant D352K also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of An Nadh-Accepting Ene Reductase Variant NOSTOCER1-L1,5 Mutant D352K (pdb code 9qge). 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 An Nadh-Accepting Ene Reductase Variant NOSTOCER1-L1,5 Mutant D352K, PDB code: 9qge:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of An Nadh-Accepting Ene Reductase Variant NOSTOCER1-L1,5 Mutant D352K


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 An Nadh-Accepting Ene Reductase Variant NOSTOCER1-L1,5 Mutant D352K within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:23.9 occ:1.00 CE1 A:HIS187 3.1 9.1 1.0 ND2 A:ASN190 3.2 12.7 1.0 N3 A:FMN401 3.2 10.2 1.0 CE2 A:TYR192 3.3 11.3 1.0 C2 A:FMN401 3.3 10.4 1.0 C4 A:FMN401 3.3 10.9 1.0 C4A A:FMN401 3.5 10.5 1.0 O A:HOH816 3.5 40.2 1.0 N1 A:FMN401 3.5 10.7 1.0 C10 A:FMN401 3.6 11.4 1.0 O2 A:FMN401 3.9 11.0 1.0 NE2 A:HIS187 4.0 13.0 1.0 O4 A:FMN401 4.0 11.2 1.0 CB A:ASN190 4.0 11.2 1.0 CG A:ASN190 4.1 12.3 1.0 CD2 A:TYR192 4.1 10.8 1.0 ND1 A:HIS187 4.1 11.9 1.0 OH A:TYR192 4.1 11.7 1.0 O A:HOH814 4.1 26.8 1.0 CZ A:TYR192 4.2 11.0 1.0 N5 A:FMN401 4.2 11.3 1.0 N10 A:FMN401 4.5 11.1 1.0 O A:HOH691 4.5 41.8 1.0 O A:HOH842 4.8 42.5 1.0 CZ2 A:TRP113 4.9 12.2 1.0 OG1 A:THR38 5.0 11.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of An Nadh-Accepting Ene Reductase Variant NOSTOCER1-L1,5 Mutant D352K


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 An Nadh-Accepting Ene Reductase Variant NOSTOCER1-L1,5 Mutant D352K within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:23.9 occ:1.00 O B:HOH835 2.2 39.3 1.0 ND2 B:ASN190 3.1 12.5 1.0 CE1 B:HIS187 3.1 8.4 1.0 C2 B:FMN401 3.2 9.5 1.0 N3 B:FMN401 3.3 9.7 1.0 CE2 B:TYR192 3.3 11.6 1.0 C4 B:FMN401 3.4 10.2 1.0 N1 B:FMN401 3.4 10.0 1.0 C4A B:FMN401 3.5 10.0 1.0 C10 B:FMN401 3.6 9.6 1.0 O B:HOH821 3.6 33.6 1.0 O2 B:FMN401 3.8 10.3 1.0 NE2 B:HIS187 3.9 11.3 1.0 CB B:ASN190 3.9 10.4 1.0 CG B:ASN190 4.0 11.9 1.0 O B:HOH796 4.0 30.1 1.0 O4 B:FMN401 4.1 10.3 1.0 CD2 B:TYR192 4.1 10.5 1.0 ND1 B:HIS187 4.1 10.8 1.0 CZ B:TYR192 4.2 10.3 1.0 OH B:TYR192 4.2 12.7 1.0 N5 B:FMN401 4.3 10.9 1.0 N10 B:FMN401 4.4 9.8 1.0 O B:HOH769 4.6 36.8 1.0 O B:HOH839 4.9 29.4 1.0

B.Walla, A.Maslakova, D.Bischoff, R.Janowski, D.Niessing, D.Weuster-Botz. Rational Introduction of Electrostatic Interactions at Crystal Contacts to Enhance Protein Crystallization of An Ene Reductase Biomolecules V. 15 2025.
ISSN: ESSN 2218-273X
DOI: 10.3390/BIOM15040467