Chlorine in PDB 4a32: 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: 4a32 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)	19.38 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.860, 91.254, 53.842, 90.00, 113.86, 90.00
R / Rfree (%)	17.6 / 23.3

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 4a32). 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: 4a32:
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:Cl1423 b:41.2 occ:1.00 CLF A:2CD1423 0.0 41.2 1.0 CAW A:2CD1423 1.7 33.8 1.0 CAJ A:2CD1423 2.6 32.0 1.0 CBC A:2CD1423 2.7 32.8 1.0 OAD A:2CD1423 3.0 34.3 1.0 SBF A:2CD1423 3.2 33.9 1.0 NAT A:2CD1423 3.3 29.8 1.0 CAB A:2CD1423 3.4 20.7 1.0 O A:HOH2070 3.6 31.0 1.0 O A:HOH2143 3.6 21.5 1.0 CAZ A:2CD1423 3.9 31.9 1.0 CAX A:2CD1423 4.0 32.1 1.0 CA A:GLY397 4.0 22.4 1.0 N A:GLY397 4.0 23.4 1.0 CAV A:2CD1423 4.1 21.6 1.0 CBB A:2CD1423 4.1 26.8 1.0 CAK A:2CD1423 4.4 30.8 1.0 OAE A:2CD1423 4.5 32.6 1.0 CB A:ASP396 4.8 25.4 1.0 C A:ASP396 4.8 24.3 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:Cl1423 b:31.9 occ:1.00 CLG A:2CD1423 0.0 31.9 1.0 CAX A:2CD1423 1.7 32.1 1.0 CAK A:2CD1423 2.6 30.8 1.0 OAE A:2CD1423 2.7 32.6 1.0 CBC A:2CD1423 2.7 32.8 1.0 SBF A:2CD1423 3.2 33.9 1.0 OH A:TYR345 3.4 19.9 1.0 ND2 A:ASN376 3.6 16.5 1.0 O A:HOH2201 3.6 40.8 1.0 CE2 A:TYR345 3.7 16.1 1.0 CAZ A:2CD1423 3.9 31.9 1.0 CZ A:TYR345 3.9 16.8 1.0 CAW A:2CD1423 4.0 33.8 1.0 CE1 A:TYR217 4.1 14.0 1.0 NAT A:2CD1423 4.2 29.8 1.0 CG A:ASN376 4.2 15.6 1.0 CZ A:PHE90 4.2 17.4 1.0 CE1 A:PHE90 4.3 17.6 1.0 CD1 A:TYR217 4.3 13.3 1.0 CBB A:2CD1423 4.3 26.8 1.0 OAD A:2CD1423 4.4 34.3 1.0 CAJ A:2CD1423 4.4 32.0 1.0 CZ A:TYR217 4.5 15.2 1.0 CB A:ASN376 4.6 13.6 1.0 CAU A:2CD1423 4.6 27.6 1.0 CE1 A:HIS219 4.6 24.4 1.0 CAV A:2CD1423 4.8 21.6 1.0 CD2 A:TYR345 4.9 14.2 1.0 OD1 A:ASN376 4.9 18.2 1.0 OH A:TYR217 4.9 16.7 1.0 CAA A:2CD1423 4.9 29.7 1.0 CG A:TYR217 5.0 13.4 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