Chlorine in PDB 4cyp: Leishmania Major N-Myristoyltransferase in Complex with A Pyrrolidine Inhibitor.

All present enzymatic activity of Leishmania Major N-Myristoyltransferase in Complex with A Pyrrolidine Inhibitor.:
2.3.1.97;

The structure of Leishmania Major N-Myristoyltransferase in Complex with A Pyrrolidine Inhibitor., PDB code: 4cyp 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)	49.47 / 1.55
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.262, 92.494, 53.717, 90.00, 112.93, 90.00
R / Rfree (%)	20.499 / 25.24

The structure of Leishmania Major N-Myristoyltransferase in Complex with A Pyrrolidine 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 A Pyrrolidine Inhibitor. (pdb code 4cyp). 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 Pyrrolidine Inhibitor., PDB code: 4cyp:
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 Pyrrolidine 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 A Pyrrolidine Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1000 b:31.2 occ:1.00 CL A:A621000 0.0 31.2 1.0 C8 A:A621000 1.8 20.1 1.0 C9 A:A621000 2.6 17.7 1.0 C7 A:A621000 2.8 21.8 1.0 CB A:ASN376 3.5 11.3 1.0 CE1 A:HIS219 3.6 23.6 1.0 CG A:ASN376 3.8 16.3 1.0 CB A:TYR217 3.8 15.5 1.0 CD1 A:TYR217 3.8 16.3 1.0 O A:PHE218 3.8 16.9 1.0 ND1 A:HIS219 3.9 26.2 1.0 O A:MET377 3.9 16.5 1.0 C10 A:A621000 3.9 18.0 1.0 N A:MET377 4.0 11.2 1.0 OD1 A:ASN376 4.1 17.7 1.0 C6 A:A621000 4.1 20.4 1.0 CG A:TYR217 4.2 14.5 1.0 O A:HOH2106 4.3 31.1 1.0 ND2 A:ASN376 4.3 18.6 1.0 N A:PHE218 4.3 15.1 1.0 CA A:ASN376 4.3 11.1 1.0 C A:ASN376 4.5 11.7 1.0 CA A:TYR217 4.5 14.3 1.0 C5 A:A621000 4.5 18.6 1.0 NE2 A:HIS219 4.5 27.3 1.0 C A:MET377 4.5 14.4 1.0 C A:PHE218 4.7 15.3 1.0 CE2 A:TYR345 4.7 11.3 1.0 CE1 A:TYR217 4.8 16.1 1.0 C A:TYR217 4.8 14.9 1.0 CA A:MET377 4.8 13.2 1.0 O A:HOH2339 4.9 29.1 1.0 O A:HOH2158 5.0 37.0 1.0

Chlorine binding site 2 out of 2 in the Leishmania Major N-Myristoyltransferase in Complex with A Pyrrolidine 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 A Pyrrolidine Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1000 b:23.6 occ:1.00 CL1 A:A621000 0.0 23.6 1.0 C18 A:A621000 1.8 23.5 1.0 C17 A:A621000 2.7 23.4 1.0 C19 A:A621000 2.8 22.8 1.0 O A:HOH2094 3.6 37.6 1.0 OH A:TYR217 3.6 19.0 1.0 O A:HOH2158 3.7 37.0 1.0 C6 A:A621000 3.7 20.4 1.0 O A:HOH2106 4.0 31.1 1.0 C20 A:A621000 4.1 20.4 1.0 CE1 A:PHE90 4.1 22.1 1.0 C16 A:A621000 4.1 19.8 1.0 C7 A:A621000 4.1 21.8 1.0 CZ A:TYR217 4.1 16.1 1.0 CZ A:PHE90 4.2 19.5 1.0 CG1 A:VAL81 4.2 15.6 1.0 CE1 A:TYR217 4.2 16.1 1.0 O A:HOH2233 4.4 32.0 1.0 C15 A:A621000 4.5 21.6 1.0 C5 A:A621000 4.9 18.6 1.0 C3 A:A621000 4.9 19.9 1.0 O A:HOH2093 5.0 30.9 1.0

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