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Chlorine in PDB 2ync: Plasmodium Vivax N-Myristoyltransferase in Complex with YNC12-Coa Thioester.

Enzymatic activity of Plasmodium Vivax N-Myristoyltransferase in Complex with YNC12-Coa Thioester.

All present enzymatic activity of Plasmodium Vivax N-Myristoyltransferase in Complex with YNC12-Coa Thioester.:
2.3.1.97;

Protein crystallography data

The structure of Plasmodium Vivax N-Myristoyltransferase in Complex with YNC12-Coa Thioester., PDB code: 2ync 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) 98.74 / 1.75
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.450, 119.050, 176.730, 90.00, 90.00, 90.00
R / Rfree (%) 15.93 / 20.263

Other elements in 2ync:

The structure of Plasmodium Vivax N-Myristoyltransferase in Complex with YNC12-Coa Thioester. 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 YNC12-Coa Thioester. (pdb code 2ync). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Plasmodium Vivax N-Myristoyltransferase in Complex with YNC12-Coa Thioester., PDB code: 2ync:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 2ync

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Chlorine binding site 1 out of 5 in the Plasmodium Vivax N-Myristoyltransferase in Complex with YNC12-Coa Thioester.


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 YNC12-Coa Thioester. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1413

b:9.8
occ:1.00
 NH2 A:ARG358 3.3 8.3 1.0
N A:LEU248 3.3 7.0 1.0
O A:HOH2317 3.4 8.7 1.0
CA A:THR247 3.7 8.5 1.0
O A:HOH2416 3.9 12.0 1.0
C A:THR247 4.0 8.2 1.0
CG2 A:THR247 4.0 8.4 1.0
CB A:LEU248 4.0 6.4 1.0
CG A:LEU248 4.1 6.6 1.0
O A:ASP246 4.1 8.6 1.0
CD1 A:LEU248 4.2 6.4 1.0
CZ A:ARG358 4.2 8.7 1.0
NH1 A:ARG358 4.3 8.3 1.0
CA A:LEU248 4.3 7.2 1.0
CB A:THR247 4.4 8.0 1.0
N A:THR247 4.7 8.1 1.0
OG1 A:THR247 4.7 8.3 1.0
C A:ASP246 4.8 8.2 1.0
O A:LEU248 5.0 8.2 1.0

Chlorine binding site 2 out of 5 in 2ync

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Chlorine binding site 2 out of 5 in the Plasmodium Vivax N-Myristoyltransferase in Complex with YNC12-Coa Thioester.


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 YNC12-Coa Thioester. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1500

b:31.5
occ:1.00
 O A:HOH2033 3.7 22.3 1.0
NH2 A:ARG61 3.8 8.7 1.0
O A:HOH2072 3.9 15.0 1.0
OD2 A:ASP63 4.7 11.3 1.0

Chlorine binding site 3 out of 5 in 2ync

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Chlorine binding site 3 out of 5 in the Plasmodium Vivax N-Myristoyltransferase in Complex with YNC12-Coa Thioester.


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 YNC12-Coa Thioester. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1412

b:9.4
occ:1.00
 NZ B:LYS180 3.4 9.8 1.0
CE2 B:TYR65 3.7 8.6 1.0
CD B:LYS180 4.0 7.5 1.0
CE B:LYS180 4.2 7.5 1.0
OH B:TYR65 4.4 10.2 1.0
CD2 B:TYR65 4.6 8.0 1.0
CZ B:TYR65 4.6 9.4 1.0

Chlorine binding site 4 out of 5 in 2ync

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Chlorine binding site 4 out of 5 in the Plasmodium Vivax N-Myristoyltransferase in Complex with YNC12-Coa Thioester.


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 YNC12-Coa Thioester. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1412

b:10.1
occ:1.00
 NZ C:LYS180 3.3 6.5 1.0
CE1 C:TYR65 3.7 9.4 1.0
CD C:LYS180 3.9 6.2 1.0
CE C:LYS180 4.1 6.9 1.0
OH C:TYR65 4.5 9.9 1.0
CD1 C:TYR65 4.6 9.0 1.0
CZ C:TYR65 4.6 8.9 1.0

Chlorine binding site 5 out of 5 in 2ync

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Chlorine binding site 5 out of 5 in the Plasmodium Vivax N-Myristoyltransferase in Complex with YNC12-Coa Thioester.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Plasmodium Vivax N-Myristoyltransferase in Complex with YNC12-Coa Thioester. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1500

b:34.5
occ:1.00
 O C:HOH2031 3.2 32.2 1.0
NH2 C:ARG61 3.8 14.0 1.0
OD2 C:ASP63 4.8 16.0 1.0
O C:HOH2058 5.0 17.9 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 15:10:33 2024

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