Chlorine in PDB 6vhx: Klebsiella Oxytoca Npsa N-Terminal Subdomain in Complex with 3- Hydroxyanthranilyl-Amsn

Protein crystallography data

The structure of Klebsiella Oxytoca Npsa N-Terminal Subdomain in Complex with 3- Hydroxyanthranilyl-Amsn, PDB code: 6vhx 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) 60.79 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.073, 60.233, 79.960, 90.00, 101.55, 90.00
R / Rfree (%) 19.1 / 21.7

Other elements in 6vhx:

The structure of Klebsiella Oxytoca Npsa N-Terminal Subdomain in Complex with 3- Hydroxyanthranilyl-Amsn also contains other interesting chemical elements:

Bromine (Br) 2 atoms

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 5 in 6vhx

Go back to Chlorine Binding Sites List in 6vhx
Chlorine binding site 1 out of 5 in the Klebsiella Oxytoca Npsa N-Terminal Subdomain in Complex with 3- Hydroxyanthranilyl-Amsn


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 Complex with 3- Hydroxyanthranilyl-Amsn within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:32.4
occ:1.00
O A:HOH715 2.7 45.1 1.0
OG A:SER362 2.9 43.7 1.0
N A:SER168 3.3 30.4 1.0
N A:ASP363 3.4 35.0 1.0
N A:SER362 3.6 33.8 1.0
CB A:TYR361 3.7 27.4 1.0
CB A:ASP363 3.7 41.7 1.0
O A:SER168 3.8 27.4 1.0
CA A:LYS167 3.9 32.6 1.0
CB A:SER362 4.0 41.0 1.0
CA A:SER362 4.1 37.1 1.0
C A:LYS167 4.1 30.1 1.0
CA A:SER168 4.1 28.7 1.0
C A:SER362 4.1 36.2 1.0
CB A:SER168 4.1 32.8 1.0
CA A:ASP363 4.2 38.3 1.0
CB A:LYS167 4.3 37.0 1.0
C A:TYR361 4.4 30.5 1.0
CG A:TYR361 4.4 28.5 1.0
C A:SER168 4.4 26.4 1.0
CA A:TYR361 4.4 26.6 1.0
O A:HOH677 4.5 45.6 1.0
CD1 A:TYR361 4.6 28.7 1.0
CG A:LYS167 4.7 40.7 1.0
O A:PRO166 4.8 36.5 1.0

Chlorine binding site 2 out of 5 in 6vhx

Go back to Chlorine Binding Sites List in 6vhx
Chlorine binding site 2 out of 5 in the Klebsiella Oxytoca Npsa N-Terminal Subdomain in Complex with 3- Hydroxyanthranilyl-Amsn


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 Complex with 3- Hydroxyanthranilyl-Amsn within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl504

b:30.4
occ:1.00
O A:HOH621 3.2 50.2 1.0
N A:ASP26 3.4 29.3 1.0
CD A:PRO25 3.7 30.6 1.0
C A:PHE24 3.7 30.8 1.0
CA A:PHE24 3.7 31.4 1.0
CB A:ASP26 3.7 35.6 1.0
N A:PRO25 3.8 28.1 1.0
CA A:ASP26 3.9 27.6 1.0
N A:ARG27 4.0 28.0 1.0
C A:ASP26 4.2 26.4 1.0
O A:PHE24 4.2 26.8 1.0
CG A:ARG27 4.2 28.4 1.0
O A:ARG23 4.3 37.6 1.0
CG A:PRO25 4.4 31.2 1.0
C A:PRO25 4.5 30.9 1.0
OD2 A:ASP26 4.5 42.4 1.0
CB A:PHE24 4.6 30.2 1.0
CG A:ASP26 4.7 40.9 1.0
CA A:PRO25 4.7 27.1 1.0
N A:PHE24 4.7 29.3 1.0
CD1 A:PHE24 4.8 30.4 1.0
C A:ARG23 4.9 35.2 1.0

Chlorine binding site 3 out of 5 in 6vhx

Go back to Chlorine Binding Sites List in 6vhx
Chlorine binding site 3 out of 5 in the Klebsiella Oxytoca Npsa N-Terminal Subdomain in Complex with 3- Hydroxyanthranilyl-Amsn


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 Complex with 3- Hydroxyanthranilyl-Amsn within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl505

b:30.8
occ:1.00
NH1 A:ARG98 3.2 40.1 1.0
CB A:ARG98 3.2 45.9 1.0
N A:ARG98 3.2 40.0 1.0
N A:GLU97 3.8 38.3 1.0
CA A:ARG98 3.9 40.4 1.0
CD A:ARG98 3.9 38.5 1.0
CB A:PRO96 4.0 45.6 1.0
CG A:ARG98 4.2 49.0 1.0
CB A:GLU97 4.2 46.5 1.0
C A:GLU97 4.2 36.6 1.0
CZ A:ARG98 4.3 44.3 1.0
C A:PRO96 4.3 37.7 1.0
OE1 A:GLU97 4.3 66.9 1.0
CA A:GLU97 4.3 39.4 1.0
CA A:PRO96 4.5 42.2 1.0
NE A:ARG98 4.6 39.4 1.0
CG A:GLU97 4.9 52.3 1.0

Chlorine binding site 4 out of 5 in 6vhx

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Chlorine binding site 4 out of 5 in the Klebsiella Oxytoca Npsa N-Terminal Subdomain in Complex with 3- Hydroxyanthranilyl-Amsn


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 Complex with 3- Hydroxyanthranilyl-Amsn within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl506

b:25.3
occ:1.00
O A:HOH659 3.7 41.3 1.0
CG A:LYS165 4.3 40.1 1.0
CA A:LYS165 4.4 40.6 1.0
CB A:LYS165 4.4 40.2 1.0
CD A:PRO166 4.6 42.5 1.0
NZ A:LYS165 4.7 41.1 1.0

Chlorine binding site 5 out of 5 in 6vhx

Go back to Chlorine Binding Sites List in 6vhx
Chlorine binding site 5 out of 5 in the Klebsiella Oxytoca Npsa N-Terminal Subdomain in Complex with 3- Hydroxyanthranilyl-Amsn


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 Complex with 3- Hydroxyanthranilyl-Amsn within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl504

b:31.1
occ:1.00
N B:ARG70 3.3 24.9 1.0
O B:HOH676 3.5 36.2 1.0
CA B:PRO224 3.6 30.5 1.0
O B:HOH601 3.6 53.1 1.0
CB B:PRO224 3.7 32.2 1.0
NH1 B:ARG70 3.7 28.8 1.0
N B:GLY225 3.8 29.9 1.0
CZ B:ARG70 3.8 30.7 1.0
CA B:GLU69 3.9 28.4 0.5
CA B:GLU69 3.9 28.4 0.5
O B:HOH722 3.9 30.1 1.0
CG B:ARG70 3.9 23.7 1.0
CB B:ARG70 4.1 24.2 1.0
NH2 B:ARG70 4.1 32.3 1.0
C B:GLU69 4.1 26.4 0.5
C B:GLU69 4.1 26.4 0.5
CB B:GLU69 4.1 29.6 0.5
CB B:GLU69 4.2 29.5 0.5
O B:HOH702 4.2 44.0 1.0
NE B:ARG70 4.3 25.6 1.0
C B:PRO224 4.3 30.9 1.0
CA B:ARG70 4.3 24.8 1.0
CB B:SER93 4.3 46.7 1.0
CG B:GLU69 4.5 31.4 0.5
OG B:SER93 4.5 44.1 1.0
CD B:ARG70 4.7 24.2 1.0
N B:PRO224 4.8 29.2 1.0
CA B:GLY225 4.9 33.1 1.0

Reference:

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
Page generated: Sat Dec 12 14:19:24 2020

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