Chlorine in PDB 4cyo: Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 21).

All present enzymatic activity of Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 21).:
2.3.1.97;

The structure of Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 21)., PDB code: 4cyo was solved by J.A.Hutton, V.Goncalves, J.A.Brannigan, D.Paape, T.Waugh, S.M.Roberts, A.S.Bell, A.J.Wilkinson, D.F.Smith, R.J.Leatherbarrow, E.W.Tate, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.06 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.555, 92.729, 53.643, 90.00, 113.86, 90.00
R / Rfree (%)	17.82 / 21.575

The structure of Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 21). also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Magnesium	(Mg)	1 atom

The binding sites of Chlorine atom in the Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 21). (pdb code 4cyo). 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 A Hybrid Inhibitor (Compound 21)., PDB code: 4cyo:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 21).


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 A Hybrid Inhibitor (Compound 21). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1000 b:17.3 occ:1.00 CL1 A:UEK1000 0.0 17.3 1.0 C26 A:UEK1000 1.8 13.7 1.0 C25 A:UEK1000 2.7 13.8 1.0 C27 A:UEK1000 2.7 11.4 1.0 O A:HOH2419 3.5 19.5 1.0 C21 A:UEK1000 3.6 11.8 1.0 O A:HOH2053 3.7 19.9 0.5 N2 A:UEK1000 3.7 14.1 1.0 CE2 A:PHE90 3.9 13.4 1.0 OH A:TYR217 4.0 13.2 1.0 C20 A:UEK1000 4.0 14.3 1.0 C24 A:UEK1000 4.0 13.1 1.0 O A:HOH2054 4.0 37.0 1.0 C28 A:UEK1000 4.1 12.8 1.0 C12 A:UEK1000 4.1 15.5 1.0 CZ A:PHE90 4.2 12.9 1.0 CE1 A:TYR217 4.2 11.9 1.0 CZ A:TYR217 4.2 12.0 1.0 CG1 A:VAL81 4.3 10.2 1.0 O A:HOH2130 4.3 35.4 1.0 C19 A:UEK1000 4.5 17.3 1.0 C13 A:UEK1000 4.5 16.9 1.0 C23 A:UEK1000 4.6 12.5 1.0 C8 A:UEK1000 4.7 11.0 1.0 C15 A:UEK1000 4.7 15.0 1.0 O A:HOH2270 4.8 20.6 1.0 C4 A:UEK1000 4.9 11.1 1.0 C14 A:UEK1000 4.9 15.7 1.0 C7 A:UEK1000 5.0 11.9 1.0

Chlorine binding site 2 out of 2 in the Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 21).


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 A Hybrid Inhibitor (Compound 21). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1000 b:41.8 occ:1.00 CL A:UEK1000 0.0 41.8 1.0 C11 A:UEK1000 1.8 15.0 1.0 C12 A:UEK1000 2.7 15.5 1.0 C10 A:UEK1000 2.8 12.7 1.0 N2 A:UEK1000 3.0 14.1 1.0 CE1 A:HIS219 3.0 16.8 0.5 O A:HOH2282 3.1 26.0 0.5 ND1 A:HIS219 3.3 17.2 0.5 CB A:ASN376 3.4 11.1 1.0 C13 A:UEK1000 3.4 16.9 1.0 CB A:TYR217 3.7 10.6 1.0 CG A:ASN376 3.7 14.3 1.0 O A:PHE218 3.7 13.7 1.0 O2 A:UEK1000 3.8 19.8 1.0 O A:MET377 3.9 10.3 1.0 CD1 A:TYR217 4.0 11.5 1.0 OD1 A:ASN376 4.0 17.5 1.0 C21 A:UEK1000 4.0 11.8 1.0 N A:MET377 4.0 9.8 1.0 C9 A:UEK1000 4.1 11.1 1.0 ND2 A:ASN376 4.1 20.6 1.0 NE2 A:HIS219 4.1 18.7 0.5 CG A:TYR217 4.2 12.3 1.0 N A:PHE218 4.2 11.3 1.0 CA A:ASN376 4.3 9.7 1.0 C14 A:UEK1000 4.4 15.7 1.0 C A:PHE218 4.5 12.3 1.0 CA A:TYR217 4.5 10.8 1.0 CG A:HIS219 4.5 16.5 0.5 C A:ASN376 4.5 10.5 1.0 O A:HOH2419 4.5 19.5 1.0 C8 A:UEK1000 4.6 11.0 1.0 C A:MET377 4.7 10.0 1.0 C A:TYR217 4.7 12.3 1.0 O A:HOH2283 4.7 23.4 1.0 CE2 A:TYR345 4.9 9.1 1.0 CD2 A:HIS219 4.9 16.8 0.5 CA A:MET377 5.0 10.3 1.0 CE1 A:TYR217 5.0 11.9 1.0 CA A:PHE218 5.0 11.3 1.0

J.A.Hutton, V.Goncalves, J.A.Brannigan, D.Paape, M.H.Wright, T.M.Waugh, S.M.Roberts, A.S.Bell, A.J.Wilkinson, D.F.Smith, R.J.Leatherbarrow, E.W.Tate. Structure-Based Design of Potent and Selective Leishmania N- Myristoyltransferase Inhibitors. J.Med.Chem. V. 57 8664 2014.
ISSN: ISSN 0022-2623
PubMed: 25238611
DOI: 10.1021/JM5011397