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Chlorine in PDB 4b13: Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 25)

Enzymatic activity of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 25)

All present enzymatic activity of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 25):
2.3.1.97;

Protein crystallography data

The structure of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 25), PDB code: 4b13 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) 37.51 / 1.58
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.320, 119.130, 178.460, 90.00, 90.00, 90.00
R / Rfree (%) 23.758 / 29.113

Other elements in 4b13:

The structure of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 25) 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 25) (pdb code 4b13). 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 25), PDB code: 4b13:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4b13

Go back to Chlorine Binding Sites List in 4b13
Chlorine binding site 1 out of 3 in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 25)


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 25) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1413

b:10.7
occ:1.00
 NZ A:LYS180 3.1 8.0 1.0
O A:HOH2064 3.1 9.3 1.0
CE2 A:TYR65 3.7 8.8 1.0
CD A:LYS180 3.8 7.4 1.0
CE A:LYS180 4.0 7.2 1.0
OH A:TYR65 4.5 9.7 1.0
CZ A:TYR65 4.5 9.5 1.0
CD2 A:TYR65 4.6 9.0 1.0

Chlorine binding site 2 out of 3 in 4b13

Go back to Chlorine Binding Sites List in 4b13
Chlorine binding site 2 out of 3 in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 25)


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 25) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1414

b:12.7
occ:1.00
 O B:HOH2074 3.2 15.3 1.0
NZ B:LYS180 3.2 10.7 1.0
CE1 B:TYR65 3.8 10.0 1.0
CD B:LYS180 3.9 10.0 1.0
CE B:LYS180 4.1 10.1 1.0
OH B:TYR65 4.4 12.0 1.0
CD1 B:TYR65 4.6 11.6 1.0
CZ B:TYR65 4.6 10.9 1.0
O B:HOH2196 5.0 15.5 1.0

Chlorine binding site 3 out of 3 in 4b13

Go back to Chlorine Binding Sites List in 4b13
Chlorine binding site 3 out of 3 in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 25)


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 25) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1413

b:12.5
occ:1.00
 O C:HOH2055 3.2 17.2 1.0
NZ C:LYS180 3.2 7.7 1.0
CE2 C:TYR65 3.8 10.7 1.0
CD C:LYS180 3.8 8.7 1.0
O C:HOH2041 3.9 14.7 1.0
CE C:LYS180 4.1 8.1 1.0
OH C:TYR65 4.5 12.2 1.0
CD2 C:TYR65 4.6 9.3 1.0
CZ C:TYR65 4.7 10.4 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 Antimalarial Drug Discovery. J.Med.Chem. V. 55 8879 2012.
ISSN: ISSN 0022-2623
PubMed: 23035716
DOI: 10.1021/JM301160H
Page generated: Sun Jul 21 09:36:53 2024

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