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Chlorine in PDB 4b11: Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 13)

Enzymatic activity of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 13)

All present enzymatic activity of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 13):
2.3.1.97;

Protein crystallography data

The structure of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 13), PDB code: 4b11 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) 70.72 / 1.59
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.340, 119.030, 175.470, 90.00, 90.00, 90.00
R / Rfree (%) 17.055 / 21.878

Other elements in 4b11:

The structure of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 13) 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 13) (pdb code 4b11). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 13), PDB code: 4b11:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4b11

Go back to Chlorine Binding Sites List in 4b11
Chlorine binding site 1 out of 4 in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 13)


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 13) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1412

b:11.4
occ:1.00
 O A:HOH2105 3.1 13.6 1.0
NZ A:LYS180 3.3 10.2 1.0
CE2 A:TYR65 3.8 10.5 1.0
CD A:LYS180 3.9 8.6 1.0
CE A:LYS180 4.1 8.4 1.0
OH A:TYR65 4.6 12.2 1.0
CD2 A:TYR65 4.6 11.3 1.0
CZ A:TYR65 4.7 11.1 1.0

Chlorine binding site 2 out of 4 in 4b11

Go back to Chlorine Binding Sites List in 4b11
Chlorine binding site 2 out of 4 in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 13)


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 13) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1411

b:14.2
occ:1.00
 NZ B:LYS180 3.3 11.9 1.0
CE2 B:TYR65 3.7 11.0 1.0
O B:HOH2062 3.7 17.4 1.0
CD B:LYS180 3.9 9.8 1.0
CE B:LYS180 4.1 10.0 1.0
CD2 B:TYR65 4.4 11.0 1.0
OH B:TYR65 4.5 12.4 1.0
CZ B:TYR65 4.6 10.6 1.0

Chlorine binding site 3 out of 4 in 4b11

Go back to Chlorine Binding Sites List in 4b11
Chlorine binding site 3 out of 4 in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 13)


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 13) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1411

b:11.4
occ:1.00
 O C:HOH2068 3.2 17.4 1.0
NZ C:LYS180 3.3 10.2 1.0
CE2 C:TYR65 3.7 12.9 1.0
O C:HOH2069 3.7 15.8 1.0
CD C:LYS180 3.9 11.6 1.0
CE C:LYS180 4.1 11.4 1.0
CD2 C:TYR65 4.5 12.0 1.0
OH C:TYR65 4.5 12.6 1.0
CZ C:TYR65 4.6 12.3 1.0

Chlorine binding site 4 out of 4 in 4b11

Go back to Chlorine Binding Sites List in 4b11
Chlorine binding site 4 out of 4 in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 13)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 13) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1414

b:37.4
occ:1.00
 O C:HOH2035 3.0 30.5 1.0
O C:HOH2070 3.8 22.4 1.0
NH2 C:ARG61 3.8 20.4 1.0
O C:HOH2071 4.2 28.1 1.0
OD2 C:ASP63 4.6 20.3 1.0
O C:HOH2075 4.9 11.4 0.5

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: Sun Jul 21 09:36:08 2024

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