Atomistry » Chlorine » PDB 2yj9-2yz7 » 2yne
Atomistry »
  Chlorine »
    PDB 2yj9-2yz7 »
      2yne »

Chlorine in PDB 2yne: Plasmodium Vivax N-Myristoyltransferase in Complex with A Benzothiophene Inhibitor

Enzymatic activity of Plasmodium Vivax N-Myristoyltransferase in Complex with A Benzothiophene Inhibitor

All present enzymatic activity of Plasmodium Vivax N-Myristoyltransferase in Complex with A Benzothiophene Inhibitor:
2.3.1.97;

Protein crystallography data

The structure of Plasmodium Vivax N-Myristoyltransferase in Complex with A Benzothiophene Inhibitor, PDB code: 2yne was solved by M.H.Wright, B.Clough, M.D.Rackham, J.A.Brannigan, M.Grainger, A.R.Bottrill, W.P.Heal, M.Broncel, R.A.Serwa, D.Mann, R.J.Leatherbarrow, A.J.Wilkinson, A.A.Holder, E.W.Tate, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.83 / 1.72
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.620, 121.850, 179.160, 90.00, 90.00, 90.00
R / Rfree (%) 17.347 / 21.814

Other elements in 2yne:

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

Chlorine binding site 1 out of 4 in 2yne

Go back to Chlorine Binding Sites List in 2yne
Chlorine binding site 1 out of 4 in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Benzothiophene Inhibitor


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

b:36.4
occ:1.00
 N A:SER328 3.3 19.2 1.0
N A:THR329 3.4 14.8 1.0
CA A:TYR327 3.8 17.8 1.0
O A:THR329 3.8 15.4 1.0
OG A:SER328 3.9 27.4 1.0
CD1 A:TYR327 4.0 15.7 1.0
C A:TYR327 4.1 19.2 1.0
CB A:THR329 4.1 15.9 1.0
CB A:TYR327 4.1 16.6 1.0
CA A:THR329 4.2 13.9 1.0
CA A:SER328 4.3 18.6 1.0
C A:SER328 4.3 15.5 1.0
NZ A:LYS220 4.4 11.8 1.0
O A:HOH2313 4.5 25.9 1.0
C A:THR329 4.5 15.3 1.0
CG A:TYR327 4.5 14.9 1.0
OG1 A:THR329 4.6 17.6 1.0
CB A:SER328 4.7 21.8 1.0
O A:LYS326 4.9 19.0 1.0

Chlorine binding site 2 out of 4 in 2yne

Go back to Chlorine Binding Sites List in 2yne
Chlorine binding site 2 out of 4 in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Benzothiophene Inhibitor


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

b:13.0
occ:1.00
 NZ A:LYS180 3.3 13.2 1.0
CE1 A:TYR65 3.7 13.0 1.0
CD A:LYS180 3.8 14.1 1.0
CE A:LYS180 4.0 12.2 1.0
OH A:TYR65 4.4 14.2 1.0
CZ A:TYR65 4.6 13.3 1.0
CD1 A:TYR65 4.6 13.1 1.0

Chlorine binding site 3 out of 4 in 2yne

Go back to Chlorine Binding Sites List in 2yne
Chlorine binding site 3 out of 4 in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Benzothiophene Inhibitor


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

b:13.5
occ:1.00
 O B:HOH2064 3.1 16.9 1.0
NZ B:LYS180 3.3 12.1 1.0
O B:HOH2065 3.7 10.1 1.0
CE2 B:TYR65 3.8 11.9 1.0
CD B:LYS180 3.9 10.7 1.0
CE B:LYS180 4.0 9.4 1.0
OH B:TYR65 4.4 11.8 1.0
CZ B:TYR65 4.6 12.6 1.0
CD2 B:TYR65 4.7 10.5 1.0

Chlorine binding site 4 out of 4 in 2yne

Go back to Chlorine Binding Sites List in 2yne
Chlorine binding site 4 out of 4 in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Benzothiophene Inhibitor


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

b:14.1
occ:1.00
 O C:HOH2059 3.2 17.2 1.0
NZ C:LYS180 3.3 17.5 1.0
O C:HOH2041 3.8 14.7 1.0
CE2 C:TYR65 3.8 12.0 1.0
CD C:LYS180 3.9 13.8 1.0
CE C:LYS180 4.0 13.6 1.0
OH C:TYR65 4.5 12.7 1.0
CD2 C:TYR65 4.7 11.6 1.0
CZ C:TYR65 4.7 12.4 1.0

Reference:

M.H.Wright, B.Clough, M.D.Rackham, K.Rangachari, J.A.Brannigan, M.Grainger, D.K.Moss, A.R.Bottrill, W.P.Heal, M.Broncel, R.A.Serwa, D.Brady, D.Mann, R.J.Leatherbarrow, R.Tewari, A.J.Wilkinson, A.A.Holder, E.W.Tate. Validation of N-Myristoyltransferase As An Antimalarial Drug Target Using An Integrated Chemical Biology Approach. Nat.Chem. V. 6 112 2014.
ISSN: ISSN 1755-4330
PubMed: 24451586
DOI: 10.1038/NCHEM.1836
Page generated: Sat Jul 20 15:11:28 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy