Chlorine in PDB 4bbh: Plasmodium Vivax N-Myristoyltransferase with A Bound Benzothiophene Inhibitor

All present enzymatic activity of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzothiophene Inhibitor:
2.3.1.97;

The structure of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzothiophene Inhibitor, PDB code: 4bbh was solved by M.D.Rackham, J.A.Brannigan, D.K.Moss, Z.Yu, A.J.Wilkinson, A.A.Holder, E.W.Tate, R.J.Leatherbarrow, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	72.07 / 1.63
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.470, 121.870, 178.340, 90.00, 90.00, 90.00
R / Rfree (%)	21.444 / 26.443

The structure of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzothiophene Inhibitor also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Chlorine atom in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzothiophene Inhibitor (pdb code 4bbh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzothiophene Inhibitor, PDB code: 4bbh:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzothiophene Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzothiophene Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1412 b:13.4 occ:1.00 NZ A:LYS180 3.2 7.8 1.0 CE2 A:TYR65 3.8 7.6 1.0 O A:HOH2030 3.8 11.5 1.0 CD A:LYS180 4.0 8.2 1.0 CE A:LYS180 4.1 8.2 1.0 OH A:TYR65 4.5 9.2 1.0 CD2 A:TYR65 4.5 7.8 1.0 CZ A:TYR65 4.6 8.1 1.0

Chlorine binding site 2 out of 3 in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzothiophene Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzothiophene Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1411 b:11.0 occ:1.00 NZ B:LYS180 3.5 9.0 1.0 CE1 B:TYR65 3.8 7.8 1.0 CE B:LYS180 3.9 8.5 1.0 CD B:LYS180 4.0 8.3 1.0 OH B:TYR65 4.6 7.8 1.0 CD1 B:TYR65 4.6 8.3 1.0 CZ B:TYR65 4.7 8.3 1.0

Chlorine binding site 3 out of 3 in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzothiophene Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzothiophene Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1411 b:12.7 occ:1.00 O C:HOH2160 3.1 17.2 1.0 NH2 C:ARG358 3.2 10.2 1.0 N C:LEU248 3.4 10.3 1.0 CA C:THR247 3.6 8.4 1.0 CG2 C:THR247 3.9 8.2 1.0 C C:THR247 4.0 9.3 1.0 O C:ASP246 4.1 7.7 1.0 CG C:LEU248 4.1 12.3 1.0 CD1 C:LEU248 4.2 12.6 1.0 CB C:LEU248 4.2 11.9 1.0 CZ C:ARG358 4.2 11.1 1.0 CB C:THR247 4.3 8.9 1.0 NH1 C:ARG358 4.4 12.1 1.0 CA C:LEU248 4.4 11.0 1.0 OG1 C:THR247 4.6 8.0 1.0 N C:THR247 4.7 8.6 1.0 C C:ASP246 4.7 8.9 1.0

M.D.Rackham, J.A.Brannigan, D.K.Moss, Z.Yu, A.J.Wilkinson, A.A.Holder, E.W.Tate, R.J.Leatherbarrow. Discovery of Novel and Ligand-Efficient Inhibitors of Plasmodium Falciparum and Plasmodium Vivax N- Myristoyltransferase. J.Med.Chem. V. 56 371 2013.
ISSN: ISSN 0022-2623
PubMed: 23170970
DOI: 10.1021/JM301474T