Chlorine in PDB 6q8x: Respiratory Complex I From Thermus Thermophilus with Bound Pyridaben.

All present enzymatic activity of Respiratory Complex I From Thermus Thermophilus with Bound Pyridaben.:
1.6.5.11;

The structure of Respiratory Complex I From Thermus Thermophilus with Bound Pyridaben., PDB code: 6q8x was solved by J.Gutierrez-Fernandez, G.S.Minhas, L.A.Sazanov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.41 / 3.51
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	95.190, 338.640, 263.230, 90.00, 100.41, 90.00
R / Rfree (%)	21.5 / 23.2

The structure of Respiratory Complex I From Thermus Thermophilus with Bound Pyridaben. also contains other interesting chemical elements:

Iron

(Fe)

64 atoms

The binding sites of Chlorine atom in the Respiratory Complex I From Thermus Thermophilus with Bound Pyridaben. (pdb code 6q8x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Respiratory Complex I From Thermus Thermophilus with Bound Pyridaben., PDB code: 6q8x:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Respiratory Complex I From Thermus Thermophilus with Bound Pyridaben.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Respiratory Complex I From Thermus Thermophilus with Bound Pyridaben. within 5.0Å range: probe atom residue distance (Å) B Occ 4:Cl501 b:97.3 occ:1.00 CL 4:HQK501 0.0 97.3 1.0 C12 4:HQK501 1.7 99.4 1.0 C11 4:HQK501 2.7 97.9 1.0 C13 4:HQK501 2.7 0.7 1.0 O 4:HQK501 3.0 0.4 1.0 S 4:HQK501 3.2 95.2 1.0 N 4:GLY39 3.3 0.6 1.0 O 6:GLY42 3.5 51.8 1.0 N 4:VAL40 3.6 78.1 1.0 CA 4:GLY39 3.7 0.3 1.0 O 6:LEU43 3.8 53.8 1.0 OE1 4:GLN33 3.9 0.0 1.0 N 4:HQK501 3.9 0.9 1.0 C 6:GLY42 4.0 54.1 1.0 C14 4:HQK501 4.0 0.5 1.0 C 4:GLY39 4.2 0.1 1.0 C 6:LEU43 4.3 50.5 1.0 C 4:HIS38 4.4 98.0 1.0 NE2 4:GLN33 4.4 0.8 1.0 N 6:LEU43 4.5 44.1 1.0 N1 4:HQK501 4.5 0.8 1.0 CA 6:LEU43 4.5 47.1 1.0 CD 4:GLN33 4.6 0.1 1.0 CA 6:GLY42 4.6 62.9 1.0 CA 4:VAL40 4.7 58.7 1.0 C10 4:HQK501 4.7 87.5 1.0 CG1 4:VAL40 4.7 59.9 1.0 CA 4:HIS38 4.7 0.3 1.0 OH 4:TYR87 4.7 30.0 1.0 CB 4:VAL40 4.7 59.5 1.0

Chlorine binding site 2 out of 2 in the Respiratory Complex I From Thermus Thermophilus with Bound Pyridaben.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Respiratory Complex I From Thermus Thermophilus with Bound Pyridaben. within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl501 b:76.6 occ:1.00 CL E:HQK501 0.0 76.6 1.0 C12 E:HQK501 1.7 76.0 1.0 C11 E:HQK501 2.7 81.4 1.0 C13 E:HQK501 2.7 70.2 1.0 O E:HQK501 3.0 65.5 1.0 O G:LEU43 3.1 0.6 1.0 S E:HQK501 3.2 87.3 1.0 C G:LEU43 3.2 0.9 1.0 C G:GLY42 3.4 0.2 1.0 O G:GLY42 3.5 0.4 1.0 N G:LEU43 3.6 0.5 1.0 CB G:ALA47 3.7 0.9 1.0 N G:ALA44 3.7 0.6 1.0 CA G:LEU43 3.8 0.8 1.0 N E:HQK501 3.9 74.7 1.0 OH E:TYR87 4.0 0.3 1.0 C14 E:HQK501 4.0 80.0 1.0 OE1 E:GLN33 4.1 0.3 1.0 CA G:GLY42 4.1 0.1 1.0 O G:ALA44 4.1 0.5 1.0 CA G:ALA44 4.2 0.6 1.0 C G:ALA44 4.4 0.3 1.0 N1 E:HQK501 4.5 75.6 1.0 C10 E:HQK501 4.7 99.9 1.0 CD E:GLN33 4.9 0.2 1.0 CZ E:TYR87 5.0 0.7 1.0

J.Gutierrez-Fernandez, K.Kaszuba, G.S.Minhas, R.Baradaran, M.Tambalo, D.T.Gallagher, L.A.Sazanov. Key Role of Quinone in the Mechanism of Respiratory Complex I. Nat Commun V. 11 4135 2020.
ISSN: ESSN 2041-1723
PubMed: 32811817
DOI: 10.1038/S41467-020-17957-0