Chlorine in PDB 5ag4: Crystal Structure of Leishmania Major N- Myristoyltransferase (Nmt) with Bound Myristoyl-Coa and A Thiazolidinone Ligand

All present enzymatic activity of Crystal Structure of Leishmania Major N- Myristoyltransferase (Nmt) with Bound Myristoyl-Coa and A Thiazolidinone Ligand:
2.3.1.97;

The structure of Crystal Structure of Leishmania Major N- Myristoyltransferase (Nmt) with Bound Myristoyl-Coa and A Thiazolidinone Ligand, PDB code: 5ag4 was solved by D.A.Robinson, D.Spinks, V.C.Smith, S.Thompson, A.Smith, L.S.Torrie, S.P.Mcelroy, S.Brand, R.Brenk, J.A.Frearson, K.D.Read, P.G.Wyatt, I.H.Gilbert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.97 / 1.99
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.710, 90.884, 53.867, 90.00, 113.48, 90.00
R / Rfree (%)	18.236 / 24.674

The binding sites of Chlorine atom in the Crystal Structure of Leishmania Major N- Myristoyltransferase (Nmt) with Bound Myristoyl-Coa and A Thiazolidinone Ligand (pdb code 5ag4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Leishmania Major N- Myristoyltransferase (Nmt) with Bound Myristoyl-Coa and A Thiazolidinone Ligand, PDB code: 5ag4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Leishmania Major N- Myristoyltransferase (Nmt) with Bound Myristoyl-Coa and A Thiazolidinone Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Leishmania Major N- Myristoyltransferase (Nmt) with Bound Myristoyl-Coa and A Thiazolidinone Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1423 b:36.1 occ:0.50 CL A:N8N1423 0.0 36.1 0.5 CAO A:N8N1423 1.7 34.3 0.5 CAE A:N8N1423 1.8 34.4 0.5 CAG A:N8N1423 2.5 37.9 0.5 CAJ A:N8N1423 2.7 35.1 0.5 CAG A:N8N1423 2.7 35.6 0.5 CAH A:N8N1423 2.8 36.8 0.5 CE1 A:TYR217 3.3 36.6 1.0 CZ A:PHE90 3.4 34.6 1.0 OH A:TYR217 3.5 43.3 1.0 CZ A:TYR217 3.5 37.8 1.0 CE2 A:TYR345 3.7 26.2 1.0 CAO A:N8N1423 3.8 39.7 0.5 CE1 A:PHE90 3.8 38.0 1.0 OH A:TYR345 4.0 31.2 1.0 CAP A:N8N1423 4.0 37.5 0.5 CAE A:N8N1423 4.0 37.3 0.5 CAP A:N8N1423 4.0 39.1 0.5 CD1 A:TYR217 4.0 32.3 1.0 CZ A:TYR345 4.3 30.1 1.0 CE2 A:TYR217 4.4 37.3 1.0 CAJ A:N8N1423 4.4 39.2 0.5 CAH A:N8N1423 4.5 36.0 0.5 CE2 A:PHE90 4.6 38.7 1.0 CD2 A:TYR345 4.8 25.9 1.0 CG A:TYR217 4.9 30.7 1.0 CD2 A:TYR217 5.0 32.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Leishmania Major N- Myristoyltransferase (Nmt) with Bound Myristoyl-Coa and A Thiazolidinone Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Leishmania Major N- Myristoyltransferase (Nmt) with Bound Myristoyl-Coa and A Thiazolidinone Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1423 b:41.8 occ:0.50 CL A:N8N1423 0.0 41.8 0.5 CAO A:N8N1423 1.7 39.7 0.5 CAE A:N8N1423 1.9 37.3 0.5 CAG A:N8N1423 2.5 35.6 0.5 CAG A:N8N1423 2.7 37.9 0.5 CAJ A:N8N1423 2.7 39.2 0.5 CAH A:N8N1423 3.1 36.0 0.5 O A:ASP396 3.2 46.6 1.0 O A:HOH2077 3.2 44.4 1.0 NE2 A:HIS219 3.7 43.9 1.0 CE1 A:HIS219 3.8 38.9 1.0 CAO A:N8N1423 3.9 34.3 0.5 CD2 A:TYR217 4.0 32.9 1.0 CB A:TYR217 4.0 24.6 1.0 CG A:TYR217 4.0 30.7 1.0 CAE A:N8N1423 4.0 34.4 0.5 CAP A:N8N1423 4.0 39.1 0.5 C A:ASP396 4.1 45.3 1.0 N A:ASP396 4.2 42.1 1.0 CAP A:N8N1423 4.3 37.5 0.5 CA A:ASP396 4.5 45.8 1.0 CB A:ASP396 4.5 47.1 1.0 CAH A:N8N1423 4.5 36.8 0.5 CAJ A:N8N1423 4.6 35.1 0.5 CE2 A:TYR217 4.7 37.3 1.0 CD1 A:TYR217 4.7 32.3 1.0 C A:GLY395 4.9 39.2 1.0

D.Spinks, V.Smith, S.Thompson, D.A.Robinson, T.Luksch, A.Smith, L.S.Torrie, S.Mcelroy, L.Stojanovski, S.Norval, I.T.Collie, I.Hallyburton, B.Rao, S.Brand, R.Brenk, J.A.Frearson, K.D.Read, P.G.Wyatt, I.H.Gilbert. Development of Small-Molecule Trypanosoma Brucei N- Myristoyltransferase Inhibitors: Discovery and Optimisation of A Novel Binding Mode. Chemmedchem V. 10 1821 2015.
ISSN: ISSN 1860-7179
PubMed: 26395087
DOI: 10.1002/CMDC.201500301