Chlorine in PDB 4cyn: Leishmania Major N-Myristoyltransferase in Complex with An Aminoacylpyrrolidine Inhibitor (2B)

All present enzymatic activity of Leishmania Major N-Myristoyltransferase in Complex with An Aminoacylpyrrolidine Inhibitor (2B):
2.3.1.97;

The structure of Leishmania Major N-Myristoyltransferase in Complex with An Aminoacylpyrrolidine Inhibitor (2B), PDB code: 4cyn 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)	49.35 / 1.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.668, 91.638, 53.163, 90.00, 111.82, 90.00
R / Rfree (%)	17.418 / 21.226

The structure of Leishmania Major N-Myristoyltransferase in Complex with An Aminoacylpyrrolidine Inhibitor (2B) 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 (2B) (pdb code 4cyn). 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 (2B), PDB code: 4cyn:
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 (2B)


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 (2B) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1000 b:20.8 occ:1.00 CL1 A:A6M1000 0.0 20.8 1.0 C18 A:A6M1000 1.8 16.4 1.0 C17 A:A6M1000 2.7 15.0 1.0 C19 A:A6M1000 2.8 22.4 1.0 OH A:TYR217 3.0 16.0 0.5 O A:HOH2169 3.4 27.8 1.0 CE1 A:PHE90 3.7 12.5 1.0 CZ A:PHE90 3.9 12.9 1.0 O A:HOH2066 3.9 36.5 1.0 C16 A:A6M1000 4.0 13.0 1.0 CG1 A:VAL81 4.0 11.9 1.0 C13 A:A6M1000 4.0 18.1 1.0 CZ A:TYR217 4.0 14.0 0.5 O A:HOH2344 4.1 21.4 0.5 C20 A:A6M1000 4.1 19.1 1.0 O A:HOH2345 4.1 14.7 0.5 OH A:TYR217 4.3 14.0 0.5 C7 A:A6M1000 4.3 18.4 1.0 C6 A:A6M1000 4.3 16.1 1.0 CE2 A:TYR217 4.4 13.7 0.5 C15 A:A6M1000 4.5 14.2 1.0 C8 A:A6M1000 4.7 16.9 1.0 CZ A:TYR217 4.7 12.3 0.5 CE1 A:TYR217 4.8 11.4 0.5 CD1 A:PHE90 4.8 11.0 1.0 O A:HOH2157 4.8 35.5 1.0 C12 A:A6M1000 4.9 18.0 1.0 CB A:VAL81 5.0 10.3 1.0

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


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 (2B) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1000 b:19.3 occ:1.00 CL A:A6M1000 0.0 19.3 1.0 C11 A:A6M1000 1.8 17.4 1.0 C12 A:A6M1000 2.7 18.0 1.0 C10 A:A6M1000 2.8 17.2 1.0 O A:PHE218 3.3 11.2 1.0 CE1 A:HIS219 3.4 18.7 1.0 CB A:ASN376 3.5 9.4 1.0 CB A:TYR217 3.5 9.8 0.5 ND1 A:HIS219 3.6 15.2 1.0 O A:MET377 3.6 11.4 1.0 CG A:ASN376 3.7 10.9 1.0 CB A:TYR217 3.7 10.8 0.5 CG A:TYR217 3.7 11.6 0.5 N A:MET377 3.8 9.7 1.0 OD1 A:ASN376 3.9 12.1 1.0 N A:PHE218 3.9 9.9 1.0 C13 A:A6M1000 4.0 18.1 1.0 CD1 A:TYR217 4.0 9.9 0.5 CA A:ASN376 4.0 8.8 1.0 CD2 A:TYR217 4.1 11.8 0.5 C A:PHE218 4.1 9.9 1.0 C9 A:A6M1000 4.1 18.9 1.0 CA A:TYR217 4.2 10.0 0.5 CA A:TYR217 4.2 9.7 0.5 CG A:TYR217 4.2 10.1 0.5 ND2 A:ASN376 4.2 12.7 1.0 CD1 A:TYR217 4.3 11.4 0.5 NE2 A:HIS219 4.3 19.0 1.0 C A:ASN376 4.3 9.9 1.0 C A:MET377 4.4 11.3 1.0 C A:TYR217 4.4 10.3 1.0 C8 A:A6M1000 4.6 16.9 1.0 CG A:HIS219 4.6 14.5 1.0 CA A:MET377 4.6 9.9 1.0 CA A:PHE218 4.6 9.1 1.0 O A:HOH2344 4.7 21.4 0.5 O A:HOH2240 4.7 31.2 1.0 CE2 A:TYR217 4.8 13.7 0.5 CD2 A:HIS219 5.0 19.2 1.0 CE1 A:TYR217 5.0 13.1 0.5

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