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Chlorine in PDB 4b14: Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 26)

Enzymatic activity of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 26)

All present enzymatic activity of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 26):
2.3.1.97;

Protein crystallography data

The structure of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 26), PDB code: 4b14 was solved by Z.Yu, J.A.Brannigan, D.K.Moss, A.M.Brzozowski, 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) 32.64 / 1.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.380, 118.960, 179.130, 90.00, 90.00, 90.00
R / Rfree (%) 25.187 / 30.184

Other elements in 4b14:

The structure of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 26) 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 with A Bound Benzofuran Inhibitor (Compound 26) (pdb code 4b14). 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 with A Bound Benzofuran Inhibitor (Compound 26), PDB code: 4b14:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4b14

Go back to Chlorine Binding Sites List in 4b14
Chlorine binding site 1 out of 3 in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 26)


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 with A Bound Benzofuran Inhibitor (Compound 26) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1412

b:9.6
occ:1.00
O A:HOH2080 3.0 9.1 1.0
NZ A:LYS180 3.1 8.2 1.0
CE2 A:TYR65 3.7 9.1 1.0
CD A:LYS180 3.9 6.7 1.0
CE A:LYS180 4.0 6.8 1.0
OH A:TYR65 4.5 8.9 1.0
CZ A:TYR65 4.6 9.6 1.0
CD2 A:TYR65 4.6 10.3 1.0

Chlorine binding site 2 out of 3 in 4b14

Go back to Chlorine Binding Sites List in 4b14
Chlorine binding site 2 out of 3 in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 26)


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 with A Bound Benzofuran Inhibitor (Compound 26) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1413

b:9.5
occ:1.00
O B:HOH2065 3.1 14.1 1.0
NZ B:LYS180 3.2 7.7 1.0
CE2 B:TYR65 3.7 8.8 1.0
CD B:LYS180 3.8 6.6 1.0
CE B:LYS180 3.9 6.4 1.0
OH B:TYR65 4.4 8.4 1.0
CD2 B:TYR65 4.6 10.1 1.0
CZ B:TYR65 4.6 9.1 1.0

Chlorine binding site 3 out of 3 in 4b14

Go back to Chlorine Binding Sites List in 4b14
Chlorine binding site 3 out of 3 in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 26)


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 with A Bound Benzofuran Inhibitor (Compound 26) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1412

b:9.6
occ:1.00
NH2 C:ARG358 3.2 11.3 1.0
N C:LEU248 3.3 8.8 1.0
O C:HOH2217 3.4 8.4 1.0
CA C:THR247 3.7 7.9 0.5
CA C:THR247 3.7 8.8 0.5
O C:HOH2310 3.7 19.0 1.0
C C:THR247 4.0 8.8 1.0
O C:ASP246 4.1 8.4 1.0
CG2 C:THR247 4.1 6.2 0.5
CZ C:ARG358 4.2 11.4 1.0
CG C:LEU248 4.2 9.0 1.0
CB C:LEU248 4.2 8.8 1.0
CB C:THR247 4.2 8.8 0.5
NH1 C:ARG358 4.3 11.5 1.0
CD1 C:LEU248 4.3 9.8 1.0
CB C:THR247 4.3 6.9 0.5
CA C:LEU248 4.4 8.8 1.0
OG1 C:THR247 4.4 6.7 0.5
N C:THR247 4.7 8.3 1.0
CG2 C:THR247 4.8 9.1 0.5
C C:ASP246 4.8 8.8 1.0

Reference:

Z.Yu, J.A.Brannigan, D.K.Moss, A.M.Brzozowski, A.J.Wilkinson, A.A.Holder, E.W.Tate, R.J.Leatherbarrow. Design and Synthesis of Inhibitors of Plasmodium Falciparum N-Myristoyltransferase, A Promising Target For Anti- Malarial Drug Discovery. J.Med.Chem. V. 55 8879 2012.
ISSN: ISSN 0022-2623
PubMed: 23035716
DOI: 10.1021/JM301160H
Page generated: Sat Dec 12 10:25:06 2020

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