Atomistry » Chlorine » PDB 4azp-4b4i » 4b13
Atomistry »
  Chlorine »
    PDB 4azp-4b4i »
      4b13 »

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: Fri Jul 11 13:06:15 2025

Last articles

Mg in 6QV0
Mg in 6QUZ
Mg in 6QUY
Mg in 6QUX
Mg in 6QUW
Mg in 6QUV
Mg in 6QUU
Mg in 6QUS
Mg in 6QTN
Mg in 6QUM
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy