Chlorine in PDB 4a33: Crystal Structure of Leishmania Major N-Myristoyltransferase (Nmt) with Bound Myristoyl-Coa and A Pyrazole Sulphonamide Ligand

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

The structure of Crystal Structure of Leishmania Major N-Myristoyltransferase (Nmt) with Bound Myristoyl-Coa and A Pyrazole Sulphonamide Ligand, PDB code: 4a33 was solved by D.A.Robinson, S.Brand, L.A.T.Cleghorn, S.P.Mcelroy, V.C.Smith, I.Hallyburton, J.R.Harrison, N.R.Norcross, S.Norval, D.Spinks, L.Stojanovski, L.S.Torrie, J.A.Frearson, R.Brenk, A.H.Fairlamb, M.A.J.Ferguson, 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)	19.91 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.230, 91.330, 53.380, 90.00, 113.52, 90.00
R / Rfree (%)	17.1 / 25.8

The binding sites of Chlorine atom in the Crystal Structure of Leishmania Major N-Myristoyltransferase (Nmt) with Bound Myristoyl-Coa and A Pyrazole Sulphonamide Ligand (pdb code 4a33). 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 Pyrazole Sulphonamide Ligand, PDB code: 4a33:
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 Pyrazole Sulphonamide 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 Pyrazole Sulphonamide Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1422 b:47.1 occ:1.00 CL1 A:PS81422 0.0 47.1 1.0 CAW A:PS81422 1.8 37.4 1.0 CAJ A:PS81422 2.6 35.8 1.0 OAD A:PS81422 2.8 28.1 1.0 CBC A:PS81422 2.8 35.4 1.0 OH A:TYR345 2.8 20.0 1.0 SBF A:PS81422 3.3 34.6 1.0 ND2 A:ASN376 3.3 14.7 1.0 CZ A:TYR345 3.7 18.9 1.0 CE2 A:TYR345 3.7 18.0 1.0 CBB A:PS81422 3.9 22.6 1.0 C11 A:PS81422 3.9 34.6 1.0 CAU A:PS81422 3.9 21.7 1.0 NAT A:PS81422 4.0 27.4 1.0 CAX A:PS81422 4.0 36.0 1.0 CG A:ASN376 4.2 14.3 1.0 CE1 A:PHE90 4.2 20.2 1.0 CZ A:PHE90 4.2 18.6 1.0 CAA A:PS81422 4.3 22.4 1.0 CAV A:PS81422 4.4 20.9 1.0 NAR A:PS81422 4.4 21.9 1.0 CAK A:PS81422 4.5 35.2 1.0 CE1 A:TYR217 4.5 27.4 1.0 OAE A:PS81422 4.5 34.5 1.0 O A:HOH2144 4.5 9.5 1.0 NBE A:PS81422 4.7 20.2 1.0 CB A:ASN376 4.7 13.4 1.0 OD1 A:ASN376 4.9 16.7 1.0 CD1 A:TYR217 4.9 25.6 1.0 CAI A:PS81422 5.0 34.1 1.0 CE1 A:TYR345 5.0 14.7 1.0 CZ A:TYR217 5.0 29.8 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 Pyrazole Sulphonamide 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 Pyrazole Sulphonamide Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1422 b:35.8 occ:1.00 CL2 A:PS81422 0.0 35.8 1.0 CAX A:PS81422 1.8 36.0 1.0 CAK A:PS81422 2.7 35.2 1.0 CBC A:PS81422 2.8 35.4 1.0 OAE A:PS81422 2.8 34.5 1.0 SBF A:PS81422 3.3 34.6 1.0 CAB A:PS81422 3.6 22.9 1.0 O A:HOH2097 3.8 29.1 1.0 NAT A:PS81422 3.8 27.4 1.0 C11 A:PS81422 4.0 34.6 1.0 CAW A:PS81422 4.0 37.4 1.0 CA A:GLY397 4.1 29.8 1.0 N A:GLY397 4.2 29.0 1.0 OD1 A:ASP396 4.3 33.8 1.0 CAV A:PS81422 4.4 20.9 1.0 CBB A:PS81422 4.5 22.6 1.0 CAJ A:PS81422 4.5 35.8 1.0 OAD A:PS81422 4.7 28.1 1.0

S.Brand, L.A.Cleghorn, S.P.Mcelroy, D.A.Robinson, V.C.Smith, I.Hallyburton, J.R.Harrison, N.R.Norcross, D.Spinks, T.Bayliss, S.Norval, L.Stojanovski, L.S.Torrie, J.A.Frearson, R.Brenk, A.H.Fairlamb, M.A.Ferguson, K.D.Read, P.G.Wyatt, I.H.Gilbert. Discovery of A Novel Class of Orally Active Trypanocidal N-Myristoyltransferase Inhibitors. J. Med. Chem. V. 55 140 2012.
ISSN: ISSN 1520-4804
PubMed: 22148754
DOI: 10.1021/JM201091T