Chlorine in PDB 4cgl: Leishmania Major N-Myristoyltransferase in Complex with An Aminoacylpyrrolidine Inhibitor

All present enzymatic activity of Leishmania Major N-Myristoyltransferase in Complex with An Aminoacylpyrrolidine Inhibitor:
2.3.1.97;

The structure of Leishmania Major N-Myristoyltransferase in Complex with An Aminoacylpyrrolidine Inhibitor, PDB code: 4cgl was solved by J.A.Brannigan, S.M.Roberts, A.S.Bell, J.A.Hutton, D.F.Smith, E.W.Tate, R.J.Leatherbarrow, A.J.Wilkinson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.15 / 1.48
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.464, 92.163, 53.666, 90.00, 113.69, 90.00
R / Rfree (%)	20.002 / 24.166

The structure of Leishmania Major N-Myristoyltransferase in Complex with An Aminoacylpyrrolidine Inhibitor also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Leishmania Major N-Myristoyltransferase in Complex with An Aminoacylpyrrolidine Inhibitor (pdb code 4cgl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Leishmania Major N-Myristoyltransferase in Complex with An Aminoacylpyrrolidine Inhibitor, PDB code: 4cgl:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Leishmania Major N-Myristoyltransferase in Complex with An Aminoacylpyrrolidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Leishmania Major N-Myristoyltransferase in Complex with An Aminoacylpyrrolidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1000 b:15.0 occ:1.00 CL1 A:A6K1000 0.0 15.0 1.0 C18 A:A6K1000 1.8 12.5 1.0 C19 A:A6K1000 2.7 12.7 1.0 C17 A:A6K1000 2.8 12.2 1.0 O A:HOH2043 3.3 34.2 1.0 O A:HOH2169 3.3 28.5 1.0 C13 A:A6K1000 3.6 12.1 1.0 O A:HOH2111 3.8 26.2 1.0 O A:HOH2116 3.8 20.8 1.0 CE1 A:PHE90 3.8 13.6 1.0 C12 A:A6K1000 3.9 13.8 1.0 CZ A:PHE90 3.9 14.5 1.0 OH A:TYR217 3.9 13.2 1.0 C20 A:A6K1000 4.0 13.9 1.0 C16 A:A6K1000 4.0 12.1 1.0 CE1 A:TYR217 4.1 11.6 1.0 CZ A:TYR217 4.2 11.5 1.0 CG1 A:VAL81 4.2 11.4 1.0 C15 A:A6K1000 4.5 11.7 1.0 O A:HOH2240 4.8 17.4 1.0 C8 A:A6K1000 4.8 11.8 1.0 C4 A:A6K1000 4.9 10.8 1.0

Chlorine binding site 2 out of 2 in the Leishmania Major N-Myristoyltransferase in Complex with An Aminoacylpyrrolidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Leishmania Major N-Myristoyltransferase in Complex with An Aminoacylpyrrolidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1000 b:19.2 occ:1.00 CL A:A6K1000 0.0 19.2 1.0 C11 A:A6K1000 1.8 13.4 1.0 C12 A:A6K1000 2.7 13.8 1.0 C10 A:A6K1000 2.7 12.1 1.0 CE1 A:HIS219 3.4 9.7 0.5 CB A:ASN376 3.6 11.3 1.0 CB A:TYR217 3.7 11.2 1.0 ND1 A:HIS219 3.8 10.8 0.5 O A:PHE218 3.8 13.2 1.0 CG A:ASN376 3.8 12.7 1.0 O A:MET377 3.8 12.3 1.0 CD1 A:TYR217 3.9 13.0 1.0 N A:MET377 3.9 10.5 1.0 C9 A:A6K1000 4.0 12.3 1.0 C13 A:A6K1000 4.0 12.1 1.0 OD1 A:ASN376 4.0 15.1 1.0 CG A:TYR217 4.2 11.9 1.0 N A:PHE218 4.2 10.3 1.0 CA A:ASN376 4.3 11.3 1.0 ND2 A:ASN376 4.3 15.0 1.0 O A:HOH2116 4.3 20.8 1.0 NE2 A:HIS219 4.3 10.5 0.5 C A:ASN376 4.4 11.2 1.0 C8 A:A6K1000 4.5 11.8 1.0 CA A:TYR217 4.5 11.5 1.0 C A:MET377 4.5 10.7 1.0 C A:PHE218 4.5 12.1 1.0 C A:TYR217 4.8 11.2 1.0 CA A:MET377 4.8 11.2 1.0 CE2 A:TYR345 4.8 9.3 1.0 O A:HOH2169 4.8 28.5 1.0 CG A:HIS219 4.9 10.2 0.5 CE1 A:TYR217 4.9 11.6 1.0 O A:HOH2349 5.0 20.1 1.0

J.A.Brannigan, S.M.Roberts, A.S.Bell, J.A.Hutton, M.R.Hodgkinson, E.W.Tate, R.J.Leatherbarrow, D.F.Smith, A.J.Wilkinson. Diverse Modes of Binding in Structures of Leishmania Major N-Myristoyltransferase with Selective Inhibitors Iucrj V. 1 250 2014.
ISSN: ISSN 2052-2525
PubMed: 25075346
DOI: 10.1107/S2052252514013001