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Chlorine in PDB 4cae: Plasmodium Vivax N-Myristoyltransferase in Complex with A Benzothiophene Inhibitor (Compound 20B)

Enzymatic activity of Plasmodium Vivax N-Myristoyltransferase in Complex with A Benzothiophene Inhibitor (Compound 20B)

All present enzymatic activity of Plasmodium Vivax N-Myristoyltransferase in Complex with A Benzothiophene Inhibitor (Compound 20B):
2.3.1.97;

Protein crystallography data

The structure of Plasmodium Vivax N-Myristoyltransferase in Complex with A Benzothiophene Inhibitor (Compound 20B), PDB code: 4cae was solved by M.D.Rackham, J.A.Brannigan, K.Rangachari, 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) 100.22 / 1.46
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.501, 121.054, 178.677, 90.00, 90.00, 90.00
R / Rfree (%) 21.492 / 25.426

Other elements in 4cae:

The structure of Plasmodium Vivax N-Myristoyltransferase in Complex with A Benzothiophene Inhibitor (Compound 20B) 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 in Complex with A Benzothiophene Inhibitor (Compound 20B) (pdb code 4cae). 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 in Complex with A Benzothiophene Inhibitor (Compound 20B), PDB code: 4cae:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4cae

Go back to Chlorine Binding Sites List in 4cae
Chlorine binding site 1 out of 4 in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Benzothiophene Inhibitor (Compound 20B)


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 in Complex with A Benzothiophene Inhibitor (Compound 20B) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1412

b:34.5
occ:1.00
 N A:SER328 3.2 19.5 1.0
N A:THR329 3.3 15.4 1.0
OG A:SER328 3.5 25.3 1.0
O A:THR329 3.6 14.1 1.0
CA A:TYR327 3.8 19.2 1.0
CD1 A:TYR327 3.9 19.0 1.0
C A:TYR327 4.0 19.0 1.0
CB A:TYR327 4.0 17.4 1.0
CB A:THR329 4.0 14.4 1.0
CA A:SER328 4.0 18.1 1.0
CA A:THR329 4.1 13.7 1.0
O A:HOH2275 4.1 25.5 1.0
C A:SER328 4.2 15.3 1.0
OG1 A:THR329 4.2 19.6 1.0
CB A:SER328 4.3 21.6 1.0
C A:THR329 4.3 13.9 1.0
NZ A:LYS220 4.4 15.7 1.0
CG A:TYR327 4.4 16.5 1.0
CE A:LYS220 5.0 15.1 1.0

Chlorine binding site 2 out of 4 in 4cae

Go back to Chlorine Binding Sites List in 4cae
Chlorine binding site 2 out of 4 in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Benzothiophene Inhibitor (Compound 20B)


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 in Complex with A Benzothiophene Inhibitor (Compound 20B) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1413

b:15.8
occ:1.00
 O A:HOH2058 3.1 17.4 1.0
NZ A:LYS180 3.4 14.2 1.0
CE1 A:TYR65 3.8 14.4 1.0
CD A:LYS180 3.9 13.4 1.0
CE A:LYS180 4.0 15.9 1.0
OH A:TYR65 4.5 16.1 1.0
CZ A:TYR65 4.6 15.7 1.0
CD1 A:TYR65 4.7 13.4 1.0

Chlorine binding site 3 out of 4 in 4cae

Go back to Chlorine Binding Sites List in 4cae
Chlorine binding site 3 out of 4 in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Benzothiophene Inhibitor (Compound 20B)


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 in Complex with A Benzothiophene Inhibitor (Compound 20B) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1413

b:13.7
occ:1.00
 NZ B:LYS180 3.4 10.8 1.0
CE2 B:TYR65 3.8 10.8 1.0
CE B:LYS180 4.0 10.2 1.0
CD B:LYS180 4.0 10.2 1.0
CD2 B:TYR65 4.6 10.8 1.0
OH B:TYR65 4.6 13.1 1.0
CZ B:TYR65 4.7 11.0 1.0

Chlorine binding site 4 out of 4 in 4cae

Go back to Chlorine Binding Sites List in 4cae
Chlorine binding site 4 out of 4 in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Benzothiophene Inhibitor (Compound 20B)


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 in Complex with A Benzothiophene Inhibitor (Compound 20B) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1412

b:12.2
occ:1.00
 O C:HOH2065 3.1 15.3 1.0
NZ C:LYS180 3.3 12.5 1.0
CE2 C:TYR65 3.9 10.0 1.0
CD C:LYS180 3.9 9.6 1.0
CE C:LYS180 4.0 10.4 1.0
OH C:TYR65 4.6 10.7 1.0
CD2 C:TYR65 4.6 9.8 1.0
CZ C:TYR65 4.7 10.8 1.0

Reference:

M.D.Rackham, J.A.Brannigan, K.Rangachari, S.Meister, A.J.Wilkinson, A.A.Holder, R.J.Leatherbarrow, E.W.Tate. Design and Synthesis of High Affinity Inhibitors of Plasmodium Falciparum and Plasmodium Vivax N- Myristoyltransferases Directed By Ligand Efficiency Dependent Lipophilicity (Lelp). J.Med.Chem. V. 57 2773 2014.
ISSN: ISSN 0022-2623
PubMed: 24641010
DOI: 10.1021/JM500066B
Page generated: Sun Jul 21 10:58:21 2024

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