Atomistry » Chlorine » PDB 4ufw-4uhv » 4ufx
Atomistry »
  Chlorine »
    PDB 4ufw-4uhv »
      4ufx »

Chlorine in PDB 4ufx: Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 19)

Enzymatic activity of Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 19)

All present enzymatic activity of Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 19):
2.3.1.97;

Protein crystallography data

The structure of Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 19), PDB code: 4ufx was solved by Z.Yu, J.A.Brannigan, K.Rangachari, W.P.Heal, 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) 98.32 / 1.49
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.328, 118.891, 174.895, 90.00, 90.00, 90.00
R / Rfree (%) 15.82 / 19.664

Other elements in 4ufx:

The structure of Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 19) 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 Pyridyl Inhibitor (Compound 19) (pdb code 4ufx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 19), PDB code: 4ufx:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4ufx

Go back to Chlorine Binding Sites List in 4ufx
Chlorine binding site 1 out of 6 in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 19)


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 Pyridyl Inhibitor (Compound 19) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1413

b:9.7
occ:1.00
NH2 A:ARG358 3.2 10.5 1.0
O A:HOH2412 3.3 11.2 1.0
N A:LEU248 3.3 7.2 1.0
CA A:THR247 3.7 8.8 1.0
CB A:LEU248 4.0 8.5 1.0
C A:THR247 4.0 7.9 1.0
CG A:LEU248 4.1 8.4 1.0
O A:ASP246 4.1 9.9 1.0
CG2 A:THR247 4.1 9.9 1.0
CD1 A:LEU248 4.2 9.7 1.0
CZ A:ARG358 4.2 9.9 1.0
NH1 A:ARG358 4.2 9.7 1.0
CA A:LEU248 4.3 8.1 1.0
CB A:THR247 4.4 10.0 1.0
OG1 A:THR247 4.7 9.2 1.0
N A:THR247 4.7 8.5 1.0
C A:ASP246 4.8 9.2 1.0
O A:LEU248 4.9 10.2 1.0

Chlorine binding site 2 out of 6 in 4ufx

Go back to Chlorine Binding Sites List in 4ufx
Chlorine binding site 2 out of 6 in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 19)


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 Pyridyl Inhibitor (Compound 19) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1414

b:13.6
occ:1.00
O B:HOH2435 3.1 11.1 1.0
O A:HOH2458 3.2 21.7 1.0
O A:HOH2567 3.2 24.5 1.0
O A:HOH2574 3.2 12.7 1.0
N A:ALA401 3.3 8.2 1.0
CD2 A:HIS404 3.7 10.5 1.0
CA A:PHE400 3.8 8.9 1.0
CB A:PHE400 3.9 9.4 1.0
CB A:ALA401 3.9 8.7 1.0
NE2 A:HIS404 4.0 10.8 1.0
CA B:GLN371 4.0 11.0 1.0
C A:PHE400 4.0 8.0 1.0
CA A:ALA401 4.2 7.2 1.0
CB B:GLN371 4.3 15.2 1.0
O B:MET370 4.3 10.6 1.0
CG B:GLN371 4.4 19.0 1.0
O B:HOH2434 4.7 12.0 1.0
O A:SER399 4.8 14.4 1.0
O A:HOH2457 4.8 15.7 0.5
C B:GLN371 4.9 9.7 1.0
O A:HOH2570 4.9 19.0 1.0
N B:GLN371 5.0 9.3 1.0
O B:GLN371 5.0 10.8 1.0
C B:MET370 5.0 8.8 1.0
CG A:HIS404 5.0 9.4 1.0

Chlorine binding site 3 out of 6 in 4ufx

Go back to Chlorine Binding Sites List in 4ufx
Chlorine binding site 3 out of 6 in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 19)


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 Pyridyl Inhibitor (Compound 19) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1415

b:39.9
occ:1.00
O A:ILE222 2.7 12.0 1.0
O A:SER227 2.7 19.7 1.0
CA A:GLY225 3.5 19.0 1.0
CG2 A:ILE222 3.5 11.0 0.5
C A:ILE222 3.6 10.5 1.0
CA A:ILE222 3.8 11.0 0.5
C A:SER227 3.8 21.2 1.0
CA A:ILE222 3.8 11.0 0.5
O A:HOH2386 4.0 31.1 1.0
N A:GLY225 4.0 13.8 1.0
CG2 A:ILE222 4.1 10.6 0.5
CA A:SER228 4.2 23.9 1.0
CB A:ILE222 4.2 10.6 0.5
C A:GLY225 4.3 20.3 1.0
CB A:SER228 4.4 31.2 1.0
N A:SER228 4.5 25.1 1.0
O A:LEU221 4.6 10.2 1.0
CB A:ILE222 4.6 10.5 0.5
N A:SER227 4.7 19.3 1.0
CD1 A:ILE222 4.8 11.3 0.5
N A:GLU223 4.8 9.2 1.0
N A:PHE226 4.8 17.6 1.0
O A:GLY225 4.9 23.1 1.0
CG1 A:ILE222 5.0 11.5 0.5
CA A:SER227 5.0 19.7 1.0

Chlorine binding site 4 out of 6 in 4ufx

Go back to Chlorine Binding Sites List in 4ufx
Chlorine binding site 4 out of 6 in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 19)


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 Pyridyl Inhibitor (Compound 19) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1413

b:10.4
occ:1.00
O B:HOH2063 3.2 18.4 1.0
NZ B:LYS180 3.3 9.4 1.0
CE1 B:TYR65 3.7 9.3 1.0
CD B:LYS180 3.9 9.1 1.0
CE B:LYS180 4.1 8.8 1.0
CD1 B:TYR65 4.5 9.1 1.0
OH B:TYR65 4.6 10.5 1.0
CZ B:TYR65 4.7 9.0 1.0

Chlorine binding site 5 out of 6 in 4ufx

Go back to Chlorine Binding Sites List in 4ufx
Chlorine binding site 5 out of 6 in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 19)


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 A Pyridyl Inhibitor (Compound 19) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1414

b:14.0
occ:1.00
O A:HOH2542 3.1 32.0 1.0
O A:HOH2540 3.2 11.2 1.0
O B:HOH2026 3.2 25.1 1.0
O A:HOH2538 3.2 11.9 1.0
N B:ALA401 3.3 8.4 1.0
CA B:PHE400 3.8 10.4 1.0
CD2 B:HIS404 3.8 10.9 1.0
CB B:ALA401 3.8 9.2 1.0
CA A:GLN371 3.9 10.2 1.0
NE2 B:HIS404 4.0 13.7 1.0
CB B:PHE400 4.0 10.9 1.0
C B:PHE400 4.0 9.1 1.0
CA B:ALA401 4.2 7.9 1.0
CB A:GLN371 4.2 12.0 1.0
CG A:GLN371 4.2 18.4 1.0
O A:MET370 4.2 8.7 1.0
O A:HOH2539 4.7 13.0 1.0
O A:HOH2544 4.8 20.9 1.0
O B:SER399 4.9 15.4 1.0
C A:GLN371 4.9 8.4 1.0
N A:GLN371 4.9 9.3 1.0
C A:MET370 4.9 7.9 1.0
OE2 B:GLU45 4.9 43.8 0.5
O A:GLN371 5.0 8.7 1.0

Chlorine binding site 6 out of 6 in 4ufx

Go back to Chlorine Binding Sites List in 4ufx
Chlorine binding site 6 out of 6 in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 19)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Plasmodium Vivax N-Myristoyltransferase in Complex with A Pyridyl Inhibitor (Compound 19) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1412

b:9.4
occ:1.00
O C:HOH2094 3.1 12.7 1.0
NZ C:LYS180 3.3 8.9 1.0
CE2 C:TYR65 3.7 8.6 1.0
O C:HOH2095 3.8 12.7 1.0
CD C:LYS180 3.9 7.5 1.0
CE C:LYS180 4.1 8.0 1.0
OH C:TYR65 4.5 9.2 1.0
CD2 C:TYR65 4.5 8.5 1.0
CZ C:TYR65 4.6 8.1 1.0

Reference:

Z.Yu, J.A.Brannigan, K.Rangachari, W.P.Heal, A.J.Wilkinson, A.A.Holder, R.J.Leatherbarrow, E.W.Tate. Discovery of Pyridyl-Based Inhibitors of Plasmodium Falciparum N-Myristoyltransferase Medchemcomm V. 6 1767 2015.
ISSN: ISSN 2040-2503
PubMed: 26962430
DOI: 10.1039/C5MD00242G
Page generated: Sat Dec 12 11:15:13 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy