Chlorine in PDB 6zlf: Aerobic Crystal Structure of F420H2-Oxidase From Methanothermococcus Thermolithotrophicus at 1.8A Resolution Under 125 Bars of Krypton

The structure of Aerobic Crystal Structure of F420H2-Oxidase From Methanothermococcus Thermolithotrophicus at 1.8A Resolution Under 125 Bars of Krypton, PDB code: 6zlf was solved by S.Engilberge, T.Wagner, P.Carpentier, E.Girard, S.Shima, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.40 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	75.025, 162.553, 134.376, 90.00, 93.75, 90.00
R / Rfree (%)	18.2 / 19.7

The structure of Aerobic Crystal Structure of F420H2-Oxidase From Methanothermococcus Thermolithotrophicus at 1.8A Resolution Under 125 Bars of Krypton also contains other interesting chemical elements:

Krypton	(Kr)	48 atoms
Iron	(Fe)	16 atoms

The binding sites of Chlorine atom in the Aerobic Crystal Structure of F420H2-Oxidase From Methanothermococcus Thermolithotrophicus at 1.8A Resolution Under 125 Bars of Krypton (pdb code 6zlf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Aerobic Crystal Structure of F420H2-Oxidase From Methanothermococcus Thermolithotrophicus at 1.8A Resolution Under 125 Bars of Krypton, PDB code: 6zlf:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Aerobic Crystal Structure of F420H2-Oxidase From Methanothermococcus Thermolithotrophicus at 1.8A Resolution Under 125 Bars of Krypton


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Aerobic Crystal Structure of F420H2-Oxidase From Methanothermococcus Thermolithotrophicus at 1.8A Resolution Under 125 Bars of Krypton within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl514 b:41.9 occ:1.00 OG A:SER121 3.0 42.8 1.0 N A:SER121 3.3 47.4 1.0 CB A:SER121 3.4 43.9 1.0 CA A:PHE119 3.5 43.1 1.0 C A:PHE119 3.5 44.9 1.0 N A:PRO120 3.6 47.5 1.0 CB A:PHE119 3.6 43.3 1.0 CD A:PRO120 3.8 49.8 1.0 CA A:SER121 3.9 47.9 1.0 O A:PHE119 4.1 42.7 1.0 CG A:PRO94 4.2 41.0 1.0 CB A:PRO94 4.2 37.6 1.0 C A:PRO120 4.3 48.4 1.0 CA A:PRO120 4.4 47.0 1.0 CD1 A:PHE119 4.6 42.6 1.0 CG A:PHE119 4.6 42.6 1.0 O A:HOH700 4.7 49.4 1.0 C A:SER121 4.9 46.6 1.0 N A:LEU122 4.9 41.8 1.0 N A:PHE119 4.9 40.1 1.0 CG A:PRO120 4.9 54.7 1.0 CB A:PRO120 4.9 49.1 1.0

Chlorine binding site 2 out of 8 in the Aerobic Crystal Structure of F420H2-Oxidase From Methanothermococcus Thermolithotrophicus at 1.8A Resolution Under 125 Bars of Krypton


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Aerobic Crystal Structure of F420H2-Oxidase From Methanothermococcus Thermolithotrophicus at 1.8A Resolution Under 125 Bars of Krypton within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl507 b:41.1 occ:1.00 OG F:SER121 3.0 41.4 1.0 O F:HOH844 3.1 54.4 1.0 O F:HOH865 3.2 49.9 1.0 N F:SER121 3.4 38.2 1.0 CB F:SER121 3.5 46.0 1.0 CA F:PHE119 3.6 37.6 1.0 CB F:PHE119 3.6 37.5 1.0 C F:PHE119 3.6 38.1 1.0 N F:PRO120 3.7 41.8 1.0 CD F:PRO120 3.9 44.7 1.0 CA F:SER121 4.0 42.6 1.0 CG F:PRO94 4.1 38.1 1.0 CB F:PRO94 4.2 34.9 1.0 O F:PHE119 4.2 35.0 1.0 C F:PRO120 4.4 41.5 1.0 CD1 F:PHE119 4.5 37.1 1.0 CG F:PHE119 4.6 37.6 1.0 CA F:PRO120 4.6 41.5 1.0 O F:HOH611 4.8 48.6 1.0 N F:PHE119 5.0 38.9 1.0 C F:SER121 5.0 41.9 1.0

Chlorine binding site 3 out of 8 in the Aerobic Crystal Structure of F420H2-Oxidase From Methanothermococcus Thermolithotrophicus at 1.8A Resolution Under 125 Bars of Krypton


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Aerobic Crystal Structure of F420H2-Oxidase From Methanothermococcus Thermolithotrophicus at 1.8A Resolution Under 125 Bars of Krypton within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl510 b:38.9 occ:1.00 OG G:SER121 3.1 40.5 1.0 N G:SER121 3.4 36.6 1.0 CB G:SER121 3.5 43.3 1.0 CA G:PHE119 3.5 31.7 1.0 C G:PHE119 3.6 35.5 1.0 N G:PRO120 3.6 37.2 1.0 CB G:PHE119 3.6 32.7 1.0 O G:HOH860 3.7 60.9 1.0 CD G:PRO120 3.8 36.2 1.0 CA G:SER121 4.0 37.2 1.0 O G:PHE119 4.2 35.1 1.0 CG G:PRO94 4.2 35.0 1.0 CB G:PRO94 4.2 30.8 1.0 C G:PRO120 4.4 38.5 1.0 CA G:PRO120 4.5 38.9 1.0 CD1 G:PHE119 4.5 34.5 1.0 CG G:PHE119 4.6 33.7 1.0 O G:HOH609 4.8 42.2 1.0 CG G:PRO120 4.9 38.4 1.0 N G:PHE119 4.9 33.7 1.0 CB G:PRO120 4.9 41.0 1.0 C G:SER121 5.0 38.8 1.0

Chlorine binding site 4 out of 8 in the Aerobic Crystal Structure of F420H2-Oxidase From Methanothermococcus Thermolithotrophicus at 1.8A Resolution Under 125 Bars of Krypton


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Aerobic Crystal Structure of F420H2-Oxidase From Methanothermococcus Thermolithotrophicus at 1.8A Resolution Under 125 Bars of Krypton within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl710 b:45.6 occ:1.00 OG H:SER121 3.1 48.2 1.0 N H:SER121 3.5 51.8 1.0 CB H:SER121 3.5 51.4 1.0 CA H:PHE119 3.6 47.1 1.0 C H:PHE119 3.6 47.8 1.0 CB H:PHE119 3.7 45.2 1.0 N H:PRO120 3.7 52.4 1.0 CD H:PRO120 3.8 52.8 1.0 CA H:SER121 4.1 50.1 1.0 CG H:PRO94 4.2 43.0 1.0 CB H:PRO94 4.2 43.0 1.0 O H:PHE119 4.3 45.0 1.0 C H:PRO120 4.5 53.5 1.0 CD1 H:PHE119 4.5 43.4 1.0 CA H:PRO120 4.6 53.3 1.0 CG H:PHE119 4.6 43.9 1.0 N H:PHE119 5.0 43.2 1.0 CG H:PRO120 5.0 50.8 1.0

Chlorine binding site 5 out of 8 in the Aerobic Crystal Structure of F420H2-Oxidase From Methanothermococcus Thermolithotrophicus at 1.8A Resolution Under 125 Bars of Krypton


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Aerobic Crystal Structure of F420H2-Oxidase From Methanothermococcus Thermolithotrophicus at 1.8A Resolution Under 125 Bars of Krypton within 5.0Å range: probe atom residue distance (Å) B Occ I:Cl516 b:38.5 occ:1.00 O I:HOH867 3.0 49.0 1.0 OG I:SER121 3.0 35.1 1.0 N I:SER121 3.4 34.8 1.0 CB I:SER121 3.5 36.2 1.0 O I:HOH895 3.5 57.3 1.0 CA I:PHE119 3.6 30.7 1.0 C I:PHE119 3.7 34.7 1.0 CB I:PHE119 3.7 31.6 1.0 N I:PRO120 3.7 36.5 1.0 CD I:PRO120 3.9 38.3 1.0 CA I:SER121 4.0 34.1 1.0 CG I:PRO94 4.1 28.3 1.0 CB I:PRO94 4.1 32.7 1.0 O I:PHE119 4.3 34.5 1.0 C I:PRO120 4.5 38.5 1.0 CD1 I:PHE119 4.5 31.9 1.0 CA I:PRO120 4.6 36.9 1.0 CG I:PHE119 4.6 31.8 1.0 O I:HOH611 4.8 42.0 1.0 C I:SER121 5.0 35.5 1.0

Chlorine binding site 6 out of 8 in the Aerobic Crystal Structure of F420H2-Oxidase From Methanothermococcus Thermolithotrophicus at 1.8A Resolution Under 125 Bars of Krypton


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Aerobic Crystal Structure of F420H2-Oxidase From Methanothermococcus Thermolithotrophicus at 1.8A Resolution Under 125 Bars of Krypton within 5.0Å range: probe atom residue distance (Å) B Occ J:Cl512 b:38.1 occ:1.00 OG J:SER121 3.1 39.1 1.0 O J:HOH855 3.1 38.7 1.0 N J:SER121 3.4 37.7 1.0 CA J:PHE119 3.5 32.2 1.0 CB J:SER121 3.5 41.5 1.0 C J:PHE119 3.6 35.5 1.0 N J:PRO120 3.6 36.5 1.0 CB J:PHE119 3.6 29.7 1.0 CD J:PRO120 3.7 35.5 1.0 CA J:SER121 4.0 35.1 1.0 CG J:PRO94 4.2 34.2 1.0 O J:PHE119 4.2 33.6 1.0 CB J:PRO94 4.2 32.5 1.0 C J:PRO120 4.4 38.5 1.0 CA J:PRO120 4.5 40.5 1.0 CD1 J:PHE119 4.5 31.2 1.0 CG J:PHE119 4.6 31.4 1.0 CG J:PRO120 4.9 40.5 1.0 N J:PHE119 4.9 32.3 1.0 CB J:PRO120 4.9 41.8 1.0 O J:HOH628 4.9 39.9 1.0 C J:SER121 5.0 38.2 1.0

Chlorine binding site 7 out of 8 in the Aerobic Crystal Structure of F420H2-Oxidase From Methanothermococcus Thermolithotrophicus at 1.8A Resolution Under 125 Bars of Krypton


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Aerobic Crystal Structure of F420H2-Oxidase From Methanothermococcus Thermolithotrophicus at 1.8A Resolution Under 125 Bars of Krypton within 5.0Å range: probe atom residue distance (Å) B Occ K:Cl512 b:43.6 occ:1.00 OG K:SER121 3.0 62.8 1.0 O K:HOH829 3.1 57.9 1.0 N K:SER121 3.4 46.5 1.0 O K:HOH812 3.4 63.4 1.0 CB K:SER121 3.5 46.5 1.0 CA K:PHE119 3.6 43.0 1.0 C K:PHE119 3.6 43.4 1.0 CB K:PHE119 3.7 45.1 1.0 N K:PRO120 3.7 47.3 1.0 CD K:PRO120 3.8 45.2 1.0 CA K:SER121 4.0 44.2 1.0 CG K:PRO94 4.2 39.6 1.0 CB K:PRO94 4.2 36.1 1.0 O K:PHE119 4.2 41.2 1.0 C K:PRO120 4.4 51.2 1.0 CD1 K:PHE119 4.5 42.0 1.0 CA K:PRO120 4.5 50.2 1.0 CG K:PHE119 4.6 42.8 1.0 O K:HOH630 4.8 47.8 1.0 CG K:PRO120 5.0 48.6 1.0 N K:PHE119 5.0 39.7 1.0 C K:SER121 5.0 46.0 1.0 CB K:PRO120 5.0 51.1 1.0

Chlorine binding site 8 out of 8 in the Aerobic Crystal Structure of F420H2-Oxidase From Methanothermococcus Thermolithotrophicus at 1.8A Resolution Under 125 Bars of Krypton


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Aerobic Crystal Structure of F420H2-Oxidase From Methanothermococcus Thermolithotrophicus at 1.8A Resolution Under 125 Bars of Krypton within 5.0Å range: probe atom residue distance (Å) B Occ L:Cl510 b:35.2 occ:1.00 O L:HOH867 2.9 60.8 1.0 OG L:SER121 3.0 38.9 1.0 O L:HOH869 3.3 51.5 1.0 N L:SER121 3.4 36.3 1.0 CB L:SER121 3.5 41.9 1.0 CA L:PHE119 3.5 30.5 1.0 C L:PHE119 3.6 33.9 1.0 N L:PRO120 3.6 37.5 1.0 CB L:PHE119 3.6 32.9 1.0 CD L:PRO120 3.8 40.9 1.0 CA L:SER121 4.0 34.3 1.0 CG L:PRO94 4.1 33.5 1.0 CB L:PRO94 4.2 33.4 1.0 O L:PHE119 4.2 31.8 1.0 C L:PRO120 4.4 39.0 1.0 CD1 L:PHE119 4.5 35.2 1.0 CA L:PRO120 4.5 36.6 1.0 CG L:PHE119 4.6 33.7 1.0 CG L:PRO120 4.7 46.6 1.0 O L:HOH693 4.8 42.8 1.0 N L:PHE119 4.9 33.0 1.0 C L:SER121 4.9 36.9 1.0

S.Engilberge, T.Wagner, P.Carpentier, E.Girard, S.Shima. Krypton-Derivatization Highlights O 2 -Channeling in A Four-Electron Reducing Oxidase. Chem.Commun.(Camb.) V. 56 10863 2020.
ISSN: ESSN 1364-548X
PubMed: 32940290
DOI: 10.1039/D0CC04557H