Chlorine in PDB 6vhu: Klebsiella Oxytoca Npsa N-Terminal Subdomain in Space Group P21

The structure of Klebsiella Oxytoca Npsa N-Terminal Subdomain in Space Group P21, PDB code: 6vhu was solved by D.F.Kreitler, A.M.Gulick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	70.60 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	71.949, 59.114, 80.408, 90.00, 101.12, 90.00
R / Rfree (%)	18.8 / 21.8

The structure of Klebsiella Oxytoca Npsa N-Terminal Subdomain in Space Group P21 also contains other interesting chemical elements:

Bromine	(Br)	1 atom
Potassium	(K)	1 atom

The binding sites of Chlorine atom in the Klebsiella Oxytoca Npsa N-Terminal Subdomain in Space Group P21 (pdb code 6vhu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Klebsiella Oxytoca Npsa N-Terminal Subdomain in Space Group P21, PDB code: 6vhu:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the Klebsiella Oxytoca Npsa N-Terminal Subdomain in Space Group P21


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Klebsiella Oxytoca Npsa N-Terminal Subdomain in Space Group P21 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:19.7 occ:1.00 N A:ASP26 3.4 20.7 1.0 C A:PHE24 3.5 24.0 1.0 CA A:PHE24 3.6 24.2 1.0 CD A:PRO25 3.6 29.4 1.0 N A:PRO25 3.6 23.9 1.0 CB A:ASP26 3.7 26.6 1.0 OD2 A:ASP26 3.8 37.9 1.0 CA A:ASP26 3.9 24.2 1.0 N A:ARG27 4.0 22.1 1.0 O A:PHE24 4.0 22.1 1.0 O A:HOH766 4.1 40.7 1.0 CG A:ASP26 4.1 33.7 1.0 O A:ARG23 4.2 24.4 1.0 CG A:ARG27 4.2 25.7 1.0 CG A:PRO25 4.3 28.4 1.0 C A:ASP26 4.3 24.5 1.0 CB A:PHE24 4.4 19.8 1.0 C A:PRO25 4.4 27.6 1.0 CA A:PRO25 4.6 26.3 1.0 N A:PHE24 4.6 26.8 1.0 CD1 A:PHE24 4.6 27.4 1.0 C A:ARG23 4.8 25.4 1.0

Chlorine binding site 2 out of 7 in the Klebsiella Oxytoca Npsa N-Terminal Subdomain in Space Group P21


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Klebsiella Oxytoca Npsa N-Terminal Subdomain in Space Group P21 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:24.8 occ:1.00 N A:ARG70 3.3 15.7 1.0 CB A:PRO224 3.5 24.5 1.0 CA A:PRO224 3.6 21.0 1.0 O A:HOH707 3.7 26.2 1.0 CA A:GLU69 3.8 18.5 1.0 CZ A:ARG70 3.8 19.6 1.0 CG A:ARG70 3.9 18.0 1.0 NH1 A:ARG70 3.9 18.7 1.0 O A:HOH821 4.0 37.3 1.0 CB A:ARG70 4.0 19.9 1.0 C A:GLU69 4.0 19.8 1.0 N A:GLY225 4.1 28.1 1.0 NH2 A:ARG70 4.1 22.2 1.0 CB A:GLU69 4.1 22.7 1.0 NE A:ARG70 4.2 18.8 1.0 CA A:ARG70 4.2 15.0 1.0 C A:PRO224 4.4 22.0 1.0 O A:HOH791 4.4 58.3 1.0 CG A:GLU69 4.4 26.4 1.0 O A:HOH786 4.5 36.1 1.0 CD A:ARG70 4.6 15.9 1.0 N A:PRO224 4.7 21.5 1.0 CB A:SER93 4.7 44.5 1.0 CG A:PRO224 4.8 28.8 1.0 OG A:SER93 4.8 45.2 1.0

Chlorine binding site 3 out of 7 in the Klebsiella Oxytoca Npsa N-Terminal Subdomain in Space Group P21


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Klebsiella Oxytoca Npsa N-Terminal Subdomain in Space Group P21 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:28.8 occ:1.00 N A:SER168 3.4 22.7 1.0 N A:SER362 3.6 40.2 1.0 CG A:LYS167 3.8 28.6 1.0 CB A:SER362 3.8 54.4 1.0 O A:SER168 3.8 25.2 1.0 CB A:SER168 3.9 25.4 1.0 CA A:SER168 4.1 23.6 1.0 CB A:TYR361 4.1 21.1 1.0 OG A:SER362 4.2 57.2 1.0 CA A:SER362 4.2 46.3 1.0 C A:LYS167 4.3 23.0 1.0 CA A:LYS167 4.3 27.8 1.0 C A:SER168 4.4 20.5 1.0 N A:ASP363 4.4 40.4 1.0 CD2 A:LEU366 4.5 32.0 1.0 CB A:LYS167 4.6 27.4 1.0 C A:TYR361 4.6 30.7 1.0 CA A:TYR361 4.7 20.9 1.0 CD A:LYS167 4.7 36.4 1.0 C A:SER362 4.8 44.1 1.0 CG A:TYR361 4.9 20.0 1.0

Chlorine binding site 4 out of 7 in the Klebsiella Oxytoca Npsa N-Terminal Subdomain in Space Group P21


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Klebsiella Oxytoca Npsa N-Terminal Subdomain in Space Group P21 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:21.5 occ:1.00 ND2 A:ASN207 3.2 20.7 1.0 OG A:SER271 3.3 28.1 0.5 CA A:GLY296 3.6 18.2 1.0 CA A:ILE303 3.8 12.7 1.0 N A:ILE303 3.8 14.9 1.0 CB A:SER271 3.8 27.5 0.5 CB A:SER271 3.9 27.6 0.5 N A:GLY296 4.1 17.8 1.0 CB A:ALA204 4.1 18.3 1.0 CB A:ILE303 4.1 15.2 1.0 CD1 A:ILE303 4.1 22.4 1.0 CA A:ALA204 4.1 17.0 1.0 CG A:ASN207 4.2 19.2 1.0 OD1 A:ASN207 4.2 19.3 1.0 C A:ALA302 4.4 16.7 1.0 OG A:SER271 4.5 27.9 0.5 C A:GLY296 4.6 17.7 1.0 N A:ALA204 4.7 19.3 1.0 CG1 A:ILE303 4.7 22.5 1.0 C A:LEU295 4.8 17.8 1.0 O A:ALA302 4.8 17.6 1.0 O A:HOH764 4.9 36.7 1.0 O A:HOH807 4.9 26.3 1.0 O A:LEU295 5.0 18.7 1.0

Chlorine binding site 5 out of 7 in the Klebsiella Oxytoca Npsa N-Terminal Subdomain in Space Group P21


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Klebsiella Oxytoca Npsa N-Terminal Subdomain in Space Group P21 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:20.1 occ:1.00 N B:ASP26 3.4 28.6 1.0 CA B:PHE24 3.6 25.7 1.0 CD B:PRO25 3.6 29.3 1.0 C B:PHE24 3.6 25.8 1.0 N B:PRO25 3.7 27.4 1.0 CB B:ASP26 3.8 31.2 1.0 CA B:ASP26 4.0 28.0 1.0 N B:ARG27 4.0 25.1 1.0 CG B:PRO25 4.1 30.8 1.0 O B:ARG23 4.2 28.6 1.0 O B:PHE24 4.2 27.8 1.0 CG B:ARG27 4.2 25.2 1.0 OD2 B:ASP26 4.3 44.1 1.0 C B:ASP26 4.3 26.4 1.0 C B:PRO25 4.4 30.1 1.0 CG B:ASP26 4.5 37.6 1.0 CB B:PHE24 4.5 23.9 1.0 CA B:PRO25 4.6 29.3 1.0 N B:PHE24 4.7 26.3 1.0 CD1 B:PHE24 4.7 28.9 1.0 C B:ARG23 4.8 27.7 1.0

Chlorine binding site 6 out of 7 in the Klebsiella Oxytoca Npsa N-Terminal Subdomain in Space Group P21


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Klebsiella Oxytoca Npsa N-Terminal Subdomain in Space Group P21 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:24.9 occ:1.00 O B:HOH812 2.7 30.5 1.0 N B:ARG70 3.3 19.3 1.0 O B:HOH730 3.6 46.7 1.0 CA B:PRO224 3.7 21.0 1.0 CB B:PRO224 3.8 23.5 1.0 CZ B:ARG70 3.8 22.3 1.0 CA B:GLU69 3.9 20.1 1.0 NH1 B:ARG70 3.9 20.6 1.0 N B:GLY225 4.0 21.7 1.0 NH2 B:ARG70 4.0 23.4 1.0 CB B:ARG70 4.0 18.0 1.0 CG B:ARG70 4.0 17.2 1.0 O B:HOH609 4.1 36.7 1.0 C B:GLU69 4.1 21.6 1.0 NE B:ARG70 4.2 18.9 1.0 CG B:GLU69 4.2 36.3 1.0 CB B:GLU69 4.3 27.9 1.0 CA B:ARG70 4.3 18.2 1.0 O B:HOH759 4.3 38.0 1.0 C B:PRO224 4.4 22.7 1.0 CB B:SER93 4.4 36.4 1.0 O B:HOH656 4.5 52.1 1.0 OG B:SER93 4.7 40.8 1.0 CD B:ARG70 4.7 16.7 1.0 OD1 B:ASN92 4.8 43.8 1.0 N B:PRO224 4.9 23.9 1.0

Chlorine binding site 7 out of 7 in the Klebsiella Oxytoca Npsa N-Terminal Subdomain in Space Group P21


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Klebsiella Oxytoca Npsa N-Terminal Subdomain in Space Group P21 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl504 b:22.8 occ:1.00 ND2 B:ASN207 3.4 27.4 1.0 O B:HOH667 3.6 47.6 1.0 CA B:GLY296 3.6 21.4 1.0 CA B:ILE303 3.8 21.5 1.0 CB B:ALA204 3.8 19.8 1.0 N B:ILE303 3.9 18.2 1.0 CA B:ALA204 4.0 21.7 1.0 CD1 B:ILE303 4.1 26.3 1.0 CB B:ILE303 4.1 23.3 1.0 N B:GLY296 4.1 21.3 1.0 CG B:ASN207 4.3 24.6 1.0 CB B:SER271 4.4 25.5 1.0 OD1 B:ASN207 4.4 23.6 1.0 C B:ALA302 4.5 20.8 1.0 N B:ALA204 4.6 21.9 1.0 CG1 B:ILE303 4.7 27.0 1.0 C B:GLY296 4.7 25.4 1.0 C B:LEU295 4.8 21.6 1.0 O B:ALA302 4.8 22.1 1.0 O B:HOH808 4.9 28.9 1.0 O B:LEU295 5.0 20.4 1.0

E.M.Alexander, D.F.Kreitler, V.Guidolin, A.K.Hurben, E.J.Drake, P.W.Villalta, S.Balbo, A.M.Gulick, C.C.Aldrich. Biosynthesis, Mechanism of Action, and Inhibition of the Enterotoxin Tilimycin Produced By the Opportunistic Pathogen Klebsiella Oxytoca. Acs Infect Dis. 2020.
ISSN: ESSN 2373-8227
PubMed: 32485104
DOI: 10.1021/ACSINFECDIS.0C00326