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Sodium in PDB 5bqs: S. Pneumoniae Fabh with Small Molecule Inhibitor 4

Enzymatic activity of S. Pneumoniae Fabh with Small Molecule Inhibitor 4

All present enzymatic activity of S. Pneumoniae Fabh with Small Molecule Inhibitor 4:
2.3.1.180;

Protein crystallography data

The structure of S. Pneumoniae Fabh with Small Molecule Inhibitor 4, PDB code: 5bqs was solved by S.L.Kazmirski, D.C.Mckinney, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.54 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 54.191, 77.734, 64.633, 90.00, 108.97, 90.00
R / Rfree (%) 21.1 / 24.9

Other elements in 5bqs:

The structure of S. Pneumoniae Fabh with Small Molecule Inhibitor 4 also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Sodium Binding Sites:

The binding sites of Sodium atom in the S. Pneumoniae Fabh with Small Molecule Inhibitor 4 (pdb code 5bqs). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the S. Pneumoniae Fabh with Small Molecule Inhibitor 4, PDB code: 5bqs:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in 5bqs

Go back to Sodium Binding Sites List in 5bqs
Sodium binding site 1 out of 2 in the S. Pneumoniae Fabh with Small Molecule Inhibitor 4


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of S. Pneumoniae Fabh with Small Molecule Inhibitor 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na401

b:51.3
occ:1.00
O A:ILE238 2.3 53.4 1.0
O A:ILE233 2.5 40.2 1.0
O A:SER236 2.6 47.8 1.0
O A:ASP234 2.8 46.0 1.0
C A:ASP234 3.3 45.5 1.0
C A:ILE238 3.5 54.4 1.0
C A:ILE233 3.5 42.3 1.0
C A:SER236 3.6 48.0 1.0
CA A:ASP234 3.6 41.1 1.0
OG A:SER236 3.8 44.0 1.0
N A:SER236 3.9 42.5 1.0
N A:ILE238 4.0 50.2 1.0
N A:ASP234 4.0 40.9 1.0
O A:HOH618 4.2 54.0 1.0
N A:GLU235 4.2 42.9 1.0
CA A:SER236 4.2 41.1 1.0
CA A:ILE238 4.3 50.2 1.0
N A:GLU239 4.4 52.3 1.0
OE1 A:GLU239 4.4 82.7 1.0
C A:GLU235 4.5 47.9 1.0
C A:PRO237 4.5 54.5 1.0
CA A:GLU239 4.5 52.9 1.0
CB A:SER236 4.6 39.5 1.0
N A:PRO237 4.6 47.6 1.0
CG A:GLU239 4.7 71.7 1.0
CG2 A:ILE233 4.8 41.2 1.0
CA A:PRO237 4.8 49.6 1.0
CA A:ILE233 4.8 37.8 1.0
CA A:GLU235 4.8 42.8 1.0
CD A:GLU239 5.0 95.6 1.0

Sodium binding site 2 out of 2 in 5bqs

Go back to Sodium Binding Sites List in 5bqs
Sodium binding site 2 out of 2 in the S. Pneumoniae Fabh with Small Molecule Inhibitor 4


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of S. Pneumoniae Fabh with Small Molecule Inhibitor 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Na401

b:57.0
occ:1.00
O B:ILE233 2.4 46.5 1.0
O B:SER236 2.5 51.7 1.0
O B:ILE238 2.5 43.4 1.0
O B:ASP234 2.6 51.8 1.0
C B:ASP234 3.2 51.0 1.0
C B:ILE233 3.4 46.0 1.0
CA B:ASP234 3.5 47.2 1.0
C B:SER236 3.5 51.2 1.0
C B:ILE238 3.7 46.0 1.0
OG B:SER236 3.7 48.6 1.0
N B:SER236 3.8 47.7 1.0
N B:ASP234 3.9 45.2 1.0
O B:HOH597 4.0 56.5 1.0
N B:ILE238 4.1 46.4 1.0
N B:GLU235 4.1 48.2 1.0
CA B:SER236 4.1 45.9 1.0
C B:GLU235 4.3 51.1 1.0
C B:PRO237 4.5 51.9 1.0
CA B:ILE238 4.5 45.9 1.0
CB B:SER236 4.5 46.0 1.0
N B:PRO237 4.6 48.2 1.0
O B:HOH609 4.6 60.6 1.0
N B:GLU239 4.6 43.0 1.0
CA B:GLU235 4.7 48.3 1.0
CA B:ILE233 4.7 38.6 1.0
CA B:GLU239 4.7 43.3 1.0
CA B:PRO237 4.8 49.3 1.0
CG2 B:ILE233 4.8 40.5 1.0
CB B:ASP234 4.9 50.0 1.0
CG B:GLU239 4.9 59.8 1.0
O B:GLU235 5.0 49.5 1.0

Reference:

D.C.Mckinney, C.J.Eyermann, R.F.Gu, J.Hu, S.L.Kazmirski, S.D.Lahiri, A.R.Mckenzie, A.B.Shapiro, G.Breault. Antibacterial Fabh Inhibitors with Mode of Action Validated in Haemophilus Influenzae By in Vitro Resistance Mutation Mapping. Acs Infect Dis. V. 2 456 2016.
ISSN: ESSN 2373-8227
PubMed: 27626097
DOI: 10.1021/ACSINFECDIS.6B00053
Page generated: Mon Oct 7 20:10:04 2024

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