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Chlorine in PDB 4ufv: Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 18)

Enzymatic activity of Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 18)

All present enzymatic activity of Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 18):
2.3.1.97;

Protein crystallography data

The structure of Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 18), PDB code: 4ufv was solved by Z.Yu, J.A.Brannigan, K.Rangachari, W.P.Heal, A.J.Wilkinson, A.A.Holder, E.W.Tate, R.J.Leatherbarrow, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 98.88 / 1.75
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.480, 118.990, 177.740, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 23.715

Other elements in 4ufv:

The structure of Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 18) also contains other interesting chemical elements:

Magnesium (Mg) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 18) (pdb code 4ufv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 18), PDB code: 4ufv:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4ufv

Go back to Chlorine Binding Sites List in 4ufv
Chlorine binding site 1 out of 3 in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 18)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 18) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1412

b:6.8
occ:1.00
 NH2 A:ARG358 3.2 6.3 1.0
N A:LEU248 3.3 8.0 1.0
O A:HOH2294 3.3 7.2 1.0
CA A:THR247 3.6 7.7 1.0
O A:HOH2390 3.8 6.5 1.0
C A:THR247 4.0 7.5 1.0
CG A:LEU248 4.0 8.1 1.0
CG2 A:THR247 4.0 7.2 1.0
CB A:LEU248 4.1 8.7 1.0
O A:ASP246 4.1 7.8 1.0
CD1 A:LEU248 4.2 7.6 1.0
CZ A:ARG358 4.2 6.9 1.0
CA A:LEU248 4.3 8.5 1.0
NH1 A:ARG358 4.3 6.7 1.0
CB A:THR247 4.4 7.5 1.0
N A:THR247 4.6 7.2 1.0
OG1 A:THR247 4.7 7.2 1.0
C A:ASP246 4.8 7.6 1.0
O A:LEU248 4.9 8.5 1.0

Chlorine binding site 2 out of 3 in 4ufv

Go back to Chlorine Binding Sites List in 4ufv
Chlorine binding site 2 out of 3 in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 18)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 18) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1413

b:8.5
occ:1.00
 O B:HOH2264 2.9 9.2 1.0
O B:HOH2258 3.1 8.1 1.0
N B:LEU248 3.2 7.0 1.0
NH2 B:ARG358 3.2 8.4 1.0
CA B:THR247 3.6 7.5 1.0
O B:HOH2344 3.9 8.7 1.0
C B:THR247 3.9 7.0 1.0
CB B:LEU248 4.0 8.1 1.0
O B:ASP246 4.1 7.5 1.0
CG2 B:THR247 4.1 7.0 1.0
CG B:LEU248 4.1 7.9 1.0
CZ B:ARG358 4.2 8.0 1.0
CA B:LEU248 4.2 7.7 1.0
NH1 B:ARG358 4.3 7.9 1.0
CD1 B:LEU248 4.3 7.5 1.0
CB B:THR247 4.4 7.4 1.0
N B:THR247 4.6 7.2 1.0
OG1 B:THR247 4.7 7.8 1.0
C B:ASP246 4.8 8.1 1.0
O B:LEU248 4.9 8.4 1.0

Chlorine binding site 3 out of 3 in 4ufv

Go back to Chlorine Binding Sites List in 4ufv
Chlorine binding site 3 out of 3 in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 18)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 18) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1412

b:6.9
occ:1.00
 O C:HOH2076 3.2 8.7 1.0
NZ C:LYS180 3.2 4.7 1.0
CE2 C:TYR65 3.7 8.2 1.0
O C:HOH2060 3.8 11.4 1.0
CD C:LYS180 3.9 4.7 1.0
CE C:LYS180 4.1 4.7 1.0
OH C:TYR65 4.5 8.3 1.0
CD2 C:TYR65 4.6 7.3 1.0
CZ C:TYR65 4.6 8.0 1.0

Reference:

Z.Yu, J.A.Brannigan, K.Rangachari, W.P.Heal, A.J.Wilkinson, A.A.Holder, R.J.Leatherbarrow, E.W.Tate. Discovery of Pyridyl-Based Inhibitors of Plasmodium Falciparum N-Myristoyltransferase Medchemcomm V. 6 1767 2015.
ISSN: ISSN 2040-2503
PubMed: 26962430
DOI: 10.1039/C5MD00242G
Page generated: Fri Jul 26 02:14:38 2024

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