Bromine in PDB 6vhw: Klebsiella Oxytoca Npsa N-Terminal Subdomain in Complex with 3- Hydroxybenzoyl-Amsn

The structure of Klebsiella Oxytoca Npsa N-Terminal Subdomain in Complex with 3- Hydroxybenzoyl-Amsn, PDB code: 6vhw 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)	78.78 / 1.83
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	77.436, 60.284, 80.253, 90.00, 101.01, 90.00
R / Rfree (%)	20.1 / 23.1

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

Chlorine

(Cl)

4 atoms

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

Bromine binding site 1 out of 3 in the Klebsiella Oxytoca Npsa N-Terminal Subdomain in Complex with 3- Hydroxybenzoyl-Amsn


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Klebsiella Oxytoca Npsa N-Terminal Subdomain in Complex with 3- Hydroxybenzoyl-Amsn within 5.0Å range: probe atom residue distance (Å) B Occ A:Br505 b:50.1 occ:0.50 O A:HOH698 2.9 40.3 1.0 BR B:BR503 3.2 47.8 0.5 NH1 A:ARG252 3.2 40.5 1.0 N A:ASN276 3.5 38.3 1.0 CD1 A:LEU279 3.5 35.2 1.0 CD A:ARG252 3.9 30.8 1.0 CB A:ASN276 4.0 41.7 1.0 CA A:VAL275 4.1 37.5 1.0 O A:HOH613 4.2 40.8 1.0 NH1 B:ARG252 4.2 43.4 1.0 CG1 A:VAL275 4.3 38.1 1.0 CZ A:ARG252 4.3 40.1 1.0 C A:VAL275 4.3 39.0 1.0 CA A:ASN276 4.3 40.6 1.0 O A:PHE274 4.5 33.8 1.0 NE A:ARG252 4.5 35.5 1.0 O B:HOH664 4.6 51.8 1.0 CG A:LEU279 4.8 35.5 1.0 CB A:VAL275 4.8 38.2 1.0 CD B:ARG252 4.8 37.8 1.0 CG A:ARG252 4.8 28.7 1.0 CZ B:ARG252 4.9 43.3 1.0 CB A:ARG252 4.9 26.9 1.0

Bromine binding site 2 out of 3 in the Klebsiella Oxytoca Npsa N-Terminal Subdomain in Complex with 3- Hydroxybenzoyl-Amsn


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Klebsiella Oxytoca Npsa N-Terminal Subdomain in Complex with 3- Hydroxybenzoyl-Amsn within 5.0Å range: probe atom residue distance (Å) B Occ B:Br503 b:47.8 occ:0.50 NH1 B:ARG252 2.8 43.4 1.0 BR A:BR505 3.2 50.1 0.5 N B:ASN276 3.5 36.7 1.0 CD1 B:LEU279 3.7 37.6 1.0 O B:HOH664 3.7 51.8 1.0 CD B:ARG252 4.0 37.8 1.0 CZ B:ARG252 4.0 43.3 1.0 CA B:VAL275 4.0 37.8 1.0 CB B:ASN276 4.2 40.5 1.0 C B:VAL275 4.3 37.8 1.0 O B:HOH604 4.3 47.1 1.0 CG1 B:VAL275 4.3 38.8 1.0 NH1 A:ARG252 4.4 40.5 1.0 O B:PHE274 4.4 33.0 1.0 NE B:ARG252 4.5 41.9 1.0 CA B:ASN276 4.5 38.6 1.0 CD A:ARG252 4.7 30.8 1.0 CB B:VAL275 4.8 38.7 1.0 CG B:ARG252 4.8 34.8 1.0 CZ A:ARG252 4.8 40.1 1.0 CG B:LEU279 4.9 38.2 1.0 O A:HOH698 5.0 40.3 1.0 NE A:ARG252 5.0 35.5 1.0

Bromine binding site 3 out of 3 in the Klebsiella Oxytoca Npsa N-Terminal Subdomain in Complex with 3- Hydroxybenzoyl-Amsn


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Klebsiella Oxytoca Npsa N-Terminal Subdomain in Complex with 3- Hydroxybenzoyl-Amsn within 5.0Å range: probe atom residue distance (Å) B Occ B:Br504 b:47.5 occ:0.75 O B:HOH618 3.2 46.3 1.0 N B:ASP26 3.6 46.2 1.0 CD B:PRO25 3.7 50.0 1.0 C B:PHE24 3.9 44.2 1.0 CA B:PHE24 3.9 45.1 1.0 N B:PRO25 3.9 46.4 1.0 CB B:ASP26 4.0 49.5 1.0 N B:ARG27 4.0 42.3 1.0 CA B:ASP26 4.1 46.1 1.0 CG B:ARG27 4.1 41.9 1.0 C B:ASP26 4.2 44.0 1.0 O B:PHE24 4.4 41.9 1.0 CG B:PRO25 4.4 51.7 1.0 O B:ARG23 4.6 55.2 1.0 C B:PRO25 4.6 44.9 1.0 CB B:PHE24 4.7 42.6 1.0 OD2 B:ASP26 4.7 54.9 1.0 CG B:ASP26 4.8 52.0 1.0 CA B:PRO25 4.8 45.8 1.0 CD1 B:PHE24 4.9 45.7 1.0 O B:ASP26 4.9 44.2 1.0 CA B:ARG27 4.9 40.2 1.0 CB B:ARG27 5.0 39.5 1.0 N B:PHE24 5.0 46.4 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