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Chlorine in PDB 4b12: Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 23)

Enzymatic activity of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 23)

All present enzymatic activity of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 23):
2.3.1.97;

Protein crystallography data

The structure of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 23), PDB code: 4b12 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) 54.76 / 1.79
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.470, 121.920, 178.250, 90.00, 90.00, 90.00
R / Rfree (%) 18.498 / 23.856

Other elements in 4b12:

The structure of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 23) 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 23) (pdb code 4b12). 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 23), PDB code: 4b12:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4b12

Go back to Chlorine Binding Sites List in 4b12
Chlorine binding site 1 out of 3 in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 23)


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 23) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1416

b:13.6
occ:1.00
O A:HOH2063 3.1 14.6 1.0
NZ A:LYS180 3.3 9.5 1.0
CE1 A:TYR65 3.8 10.2 1.0
CD A:LYS180 4.0 8.2 1.0
CE A:LYS180 4.2 8.6 1.0
OH A:TYR65 4.5 11.1 1.0
CZ A:TYR65 4.7 10.4 1.0
CD1 A:TYR65 4.7 10.3 1.0

Chlorine binding site 2 out of 3 in 4b12

Go back to Chlorine Binding Sites List in 4b12
Chlorine binding site 2 out of 3 in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 23)


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 23) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1417

b:11.7
occ:1.00
NZ B:LYS180 3.2 9.4 1.0
CE2 B:TYR65 3.7 10.3 1.0
CD B:LYS180 4.0 8.9 1.0
CE B:LYS180 4.0 9.8 1.0
OH B:TYR65 4.5 10.6 1.0
CD2 B:TYR65 4.5 11.6 1.0
CZ B:TYR65 4.6 11.1 1.0

Chlorine binding site 3 out of 3 in 4b12

Go back to Chlorine Binding Sites List in 4b12
Chlorine binding site 3 out of 3 in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 23)


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 23) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1415

b:13.5
occ:1.00
O C:HOH2046 3.2 17.1 1.0
NZ C:LYS180 3.2 9.6 1.0
CE2 C:TYR65 3.7 12.7 1.0
CD C:LYS180 3.8 9.2 1.0
CE C:LYS180 4.1 8.9 1.0
OH C:TYR65 4.5 12.1 1.0
CD2 C:TYR65 4.6 12.0 1.0
CZ C:TYR65 4.6 13.3 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 10:25:03 2020

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