Sodium in PDB 5mtp: Crystal Structure of M. Tuberculosis Inha Inhibited By PT514

All present enzymatic activity of Crystal Structure of M. Tuberculosis Inha Inhibited By PT514:
1.3.1.9;

The structure of Crystal Structure of M. Tuberculosis Inha Inhibited By PT514, PDB code: 5mtp was solved by S.Eltschkner, A.Pschibul, L.A.Spagnuolo, W.Yu, P.J.Tonge, C.Kisker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.08 / 2.00
Space group	P 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.039, 92.305, 181.161, 90.00, 96.45, 90.00
R / Rfree (%)	15.5 / 17.8

The structure of Crystal Structure of M. Tuberculosis Inha Inhibited By PT514 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Sodium atom in the Crystal Structure of M. Tuberculosis Inha Inhibited By PT514 (pdb code 5mtp). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 3 binding sites of Sodium where determined in the Crystal Structure of M. Tuberculosis Inha Inhibited By PT514, PDB code: 5mtp:
Jump to Sodium binding site number: 1; 2; 3;

Sodium binding site 1 out of 3 in the Crystal Structure of M. Tuberculosis Inha Inhibited By PT514


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 M. Tuberculosis Inha Inhibited By PT514 within 5.0Å range: probe atom residue distance (Å) B Occ D:Na303 b:32.6 occ:1.00 OD1 D:ASN106 2.2 38.0 1.0 O D:HOH408 2.3 27.8 1.0 O D:MET103 2.3 29.4 1.0 O D:GLN100 2.4 27.8 1.0 O D:HOH531 2.7 38.2 1.0 O D:HOH553 2.9 31.9 1.0 CG D:ASN106 3.1 36.4 1.0 C D:MET103 3.4 24.7 1.0 C D:GLN100 3.4 27.8 1.0 OE1 D:GLN100 3.9 30.4 1.0 ND2 D:ASN106 4.0 38.4 1.0 CA D:GLN100 4.0 27.9 1.0 CB D:ASN106 4.0 32.3 1.0 CA D:GLY104 4.1 26.6 1.0 CB D:GLN100 4.1 29.9 1.0 N D:GLY104 4.1 25.2 1.0 O D:HOH576 4.2 46.5 1.0 CA D:MET103 4.3 24.1 1.0 N D:MET103 4.3 23.2 1.0 N D:ASN106 4.3 30.9 1.0 O D:ILE202 4.4 29.2 1.0 O D:HOH512 4.4 37.1 1.0 CB D:MET103 4.5 24.8 1.0 CD D:GLN100 4.5 30.1 1.0 N D:ILE105 4.5 31.0 1.0 N D:THR101 4.5 27.1 1.0 C D:GLY104 4.6 28.6 1.0 CA D:ASN106 4.8 32.0 1.0 CA D:THR101 4.9 25.9 1.0 CG D:GLN100 4.9 30.1 1.0

Sodium binding site 2 out of 3 in the Crystal Structure of M. Tuberculosis Inha Inhibited By PT514


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 M. Tuberculosis Inha Inhibited By PT514 within 5.0Å range: probe atom residue distance (Å) B Occ F:Na303 b:43.5 occ:1.00 OD1 F:ASN106 2.1 40.4 1.0 O F:HOH446 2.2 36.3 1.0 O F:MET103 2.5 29.7 1.0 O F:GLN100 2.5 32.2 1.0 O F:HOH517 2.6 40.7 1.0 O F:HOH526 2.8 26.8 1.0 CG F:ASN106 3.1 37.0 1.0 C F:MET103 3.4 29.6 1.0 C F:GLN100 3.6 32.9 1.0 ND2 F:ASN106 4.0 39.7 1.0 CB F:ASN106 4.0 35.4 1.0 OE1 F:GLN100 4.0 41.2 1.0 CA F:GLN100 4.0 33.0 1.0 CA F:GLY104 4.1 31.3 1.0 CB F:GLN100 4.1 36.1 1.0 N F:GLY104 4.2 29.1 1.0 N F:ASN106 4.3 33.4 1.0 CA F:MET103 4.4 29.3 1.0 N F:ILE105 4.4 32.6 1.0 N F:MET103 4.5 27.5 1.0 O F:ILE202 4.5 44.9 1.0 CD F:GLN100 4.5 37.5 1.0 C F:GLY104 4.5 31.1 1.0 CB F:MET103 4.6 31.0 1.0 N F:THR101 4.7 31.2 1.0 CA F:ASN106 4.8 33.5 1.0 N F:GLY204 4.8 56.0 1.0 CG F:GLN100 5.0 37.9 1.0

Sodium binding site 3 out of 3 in the Crystal Structure of M. Tuberculosis Inha Inhibited By PT514


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 3 of Crystal Structure of M. Tuberculosis Inha Inhibited By PT514 within 5.0Å range: probe atom residue distance (Å) B Occ H:Na303 b:35.2 occ:1.00 OD1 H:ASN106 2.2 41.6 1.0 O H:HOH417 2.3 40.7 1.0 O H:GLN100 2.4 35.4 1.0 O H:MET103 2.4 32.2 1.0 O H:HOH526 2.7 45.6 1.0 O H:HOH531 2.9 26.7 1.0 CG H:ASN106 3.2 40.1 1.0 C H:MET103 3.4 30.6 1.0 C H:GLN100 3.5 33.2 1.0 OE1 H:GLN100 3.9 39.8 1.0 O H:HOH532 3.9 53.7 1.0 CA H:GLN100 3.9 34.5 1.0 ND2 H:ASN106 4.0 44.0 1.0 CB H:ASN106 4.1 37.6 1.0 CB H:GLN100 4.1 35.9 1.0 CA H:GLY104 4.1 31.4 1.0 N H:GLY104 4.2 29.2 1.0 O H:ILE202 4.3 41.3 1.0 CA H:MET103 4.3 30.3 1.0 N H:MET103 4.4 29.4 1.0 N H:ASN106 4.4 38.2 1.0 CD H:GLN100 4.4 36.9 1.0 N H:ILE105 4.5 35.8 1.0 CB H:MET103 4.5 32.5 1.0 N H:THR101 4.6 31.8 1.0 C H:GLY104 4.6 32.5 1.0 O H:HOH539 4.7 44.5 1.0 CG H:GLN100 4.9 37.3 1.0 CA H:ASN106 4.9 37.7 1.0 CA H:THR101 4.9 31.6 1.0 N H:GLY204 4.9 61.6 1.0

L.A.Spagnuolo, S.Eltschkner, W.Yu, F.Daryaee, S.Davoodi, S.E.Knudson, E.K.Allen, J.Merino, A.Pschibul, B.Moree, N.Thivalapill, J.J.Truglio, J.Salafsky, R.A.Slayden, C.Kisker, P.J.Tonge. Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based Inha Inhibitors. J. Am. Chem. Soc. V. 139 3417 2017.
ISSN: ESSN 1520-5126
PubMed: 28151657
DOI: 10.1021/JACS.6B11148