Chlorine in PDB 4cyq: Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 45).

All present enzymatic activity of Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 45).:
2.3.1.97;

The structure of Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 45)., PDB code: 4cyq 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)	49.00 / 1.65
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.997, 92.029, 53.272, 90.00, 113.10, 90.00
R / Rfree (%)	18.283 / 23.368

The structure of Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 45). 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 45). (pdb code 4cyq). 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 45)., PDB code: 4cyq:
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 45).


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 45). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1000 b:34.2 occ:1.00 CL1 A:YAU1000 0.0 34.2 1.0 C26 A:YAU1000 1.8 24.6 1.0 C25 A:YAU1000 2.7 21.7 1.0 C27 A:YAU1000 2.8 22.6 1.0 O A:HOH2340 3.5 29.0 1.0 C18 A:YAU1000 3.7 17.5 1.0 OH A:TYR217 3.7 20.1 1.0 N1 A:YAU1000 3.7 21.2 1.0 CE2 A:PHE90 4.0 23.3 1.0 C24 A:YAU1000 4.0 21.2 1.0 C17 A:YAU1000 4.1 30.4 1.0 CZ A:TYR217 4.1 16.6 1.0 C9 A:YAU1000 4.1 20.6 1.0 C28 A:YAU1000 4.1 23.3 1.0 CE1 A:TYR217 4.1 13.6 1.0 O A:HOH2096 4.2 39.6 1.0 CZ A:PHE90 4.2 19.8 1.0 CG1 A:VAL81 4.3 12.5 1.0 O A:HOH2040 4.5 42.8 1.0 C10 A:YAU1000 4.5 32.4 1.0 C23 A:YAU1000 4.6 20.8 1.0 C16 A:YAU1000 4.6 31.5 1.0 O A:HOH2205 4.7 37.0 1.0 C5 A:YAU1000 4.7 14.4 1.0 C12 A:YAU1000 4.8 29.2 1.0 C3 A:YAU1000 4.9 16.0 1.0 C11 A:YAU1000 5.0 28.2 1.0

Chlorine binding site 2 out of 2 in the Leishmania Major N-Myristoyltransferase in Complex with A Hybrid Inhibitor (Compound 45).


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 45). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1000 b:65.3 occ:1.00 CL A:YAU1000 0.0 65.3 1.0 C8 A:YAU1000 1.8 21.4 1.0 C9 A:YAU1000 2.7 20.6 1.0 N1 A:YAU1000 2.7 21.2 1.0 C7 A:YAU1000 2.8 14.9 1.0 CE1 A:HIS219 2.9 17.7 0.5 C10 A:YAU1000 3.2 32.4 1.0 ND1 A:HIS219 3.3 18.9 0.5 CB A:ASN376 3.5 12.7 1.0 O1 A:YAU1000 3.6 31.3 1.0 CG A:ASN376 3.7 18.8 1.0 CB A:TYR217 3.7 13.8 1.0 CD1 A:TYR217 3.9 14.8 1.0 OD1 A:ASN376 3.9 21.8 1.0 O A:PHE218 4.0 13.6 1.0 C11 A:YAU1000 4.0 28.2 1.0 NE2 A:HIS219 4.0 19.2 0.5 C18 A:YAU1000 4.0 17.5 1.0 C6 A:YAU1000 4.1 15.9 1.0 CG A:TYR217 4.1 12.8 1.0 O A:MET377 4.3 13.8 1.0 N A:MET377 4.4 10.0 1.0 ND2 A:ASN376 4.4 24.5 1.0 CA A:ASN376 4.4 11.6 1.0 O A:HOH2217 4.5 43.8 1.0 N A:PHE218 4.5 12.5 1.0 O A:HOH2340 4.5 29.0 1.0 C5 A:YAU1000 4.6 14.4 1.0 CA A:TYR217 4.6 12.1 1.0 CG A:HIS219 4.6 15.0 0.5 C A:PHE218 4.7 14.7 1.0 CE2 A:TYR345 4.7 9.5 1.0 C A:ASN376 4.8 10.8 1.0 CE1 A:TYR217 4.9 13.6 1.0 C A:TYR217 4.9 13.7 1.0 CD2 A:HIS219 4.9 18.7 0.5 C A:MET377 5.0 12.2 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