Sodium in PDB 4lh6: Crystal Structure of A Liga Inhibitor

All present enzymatic activity of Crystal Structure of A Liga Inhibitor:
6.5.1.2;

The structure of Crystal Structure of A Liga Inhibitor, PDB code: 4lh6 was solved by K.Benenato, H.Wang, H.M.Mcguire, H.Davis, N.Gao, D.B.Prince, H.Jahic, S.S.Stokes, P.A.Boriack-Sjodin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.19 / 1.65
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	48.955, 104.377, 136.709, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 24.8

The structure of Crystal Structure of A Liga Inhibitor also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Sodium atom in the Crystal Structure of A Liga Inhibitor (pdb code 4lh6). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the Crystal Structure of A Liga Inhibitor, PDB code: 4lh6:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the Crystal Structure of A Liga Inhibitor


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Crystal Structure of A Liga Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Na404 b:36.2 occ:1.00 O A:HOH583 2.1 38.4 1.0 O A:ARG220 2.2 27.7 1.0 O A:HOH755 2.4 39.0 1.0 O A:HOH519 2.4 27.1 1.0 O A:ALA218 2.5 30.0 1.0 O A:HOH556 2.8 28.3 1.0 C A:ALA218 3.4 29.1 1.0 C A:ARG220 3.5 26.8 1.0 O A:HOH535 3.9 27.2 1.0 CA A:ALA218 3.9 28.4 1.0 O A:VAL217 4.0 26.6 1.0 N A:ARG220 4.1 28.9 1.0 O A:THR156 4.2 22.6 1.0 CA A:ASN221 4.3 24.9 0.5 N A:ASN221 4.3 25.5 0.5 N A:ASN221 4.3 25.8 0.5 C A:LYS219 4.3 30.3 1.0 CA A:ASN221 4.3 25.4 0.5 N A:LYS219 4.4 30.1 1.0 CA A:ARG220 4.4 28.2 1.0 OD1 A:ASN221 4.5 28.4 0.5 N A:LEU222 4.7 23.4 1.0 O A:LYS219 4.8 29.4 1.0 CA A:LYS219 4.8 30.7 1.0 C A:VAL217 4.9 26.8 1.0 N A:ALA218 4.9 26.8 1.0 CB A:ALA218 5.0 29.2 1.0

Sodium binding site 2 out of 2 in the Crystal Structure of A Liga Inhibitor


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Crystal Structure of A Liga Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Na405 b:28.1 occ:1.00 O A:HOH593 2.3 35.2 1.0 O A:HOH590 2.3 38.1 1.0 OG A:SER279 2.4 25.3 1.0 O A:GLU276 2.5 28.5 1.0 O A:HOH515 2.5 40.2 1.0 O A:HOH503 2.5 23.0 1.0 CB A:SER279 3.4 24.1 1.0 C A:GLU276 3.6 28.2 1.0 N A:SER279 4.1 23.3 1.0 CA A:GLU276 4.2 29.6 1.0 OE1 A:GLU276 4.2 42.2 1.0 CD A:GLU276 4.3 38.0 1.0 CA A:SER279 4.4 23.5 1.0 O A:HOH525 4.4 28.9 1.0 O A:HOH720 4.6 36.0 1.0 CG A:GLU276 4.6 35.7 1.0 O A:HIS275 4.6 26.0 1.0 N A:LYS277 4.7 27.0 1.0 O A:HOH580 4.7 26.1 1.0 O A:HOH757 4.7 47.8 1.0 OE2 A:GLU276 4.7 39.9 1.0 O A:HOH756 4.8 44.0 1.0 C A:LYS277 4.9 24.9 1.0 CA A:LYS277 4.9 26.3 1.0 N A:ARG278 5.0 23.9 1.0 CG2 A:THR280 5.0 26.3 1.0

K.Murphy-Benenato, H.Wang, H.M.Mcguire, H.E.Davis, N.Gao, D.B.Prince, H.Jahic, S.S.Stokes, P.A.Boriack-Sjodin. Identification Through Structure-Based Methods of A Bacterial Nad(+)-Dependent Dna Ligase Inhibitor That Avoids Known Resistance Mutations. Bioorg.Med.Chem.Lett. V. 24 360 2014.
ISSN: ISSN 0960-894X
PubMed: 24287382
DOI: 10.1016/J.BMCL.2013.11.007