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Chlorine in PDB 5t6c: Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Dichloro-Methylpyridinyl-Methoxy- Phenyl-Pyridine Piperazine Ligand

Enzymatic activity of Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Dichloro-Methylpyridinyl-Methoxy- Phenyl-Pyridine Piperazine Ligand

All present enzymatic activity of Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Dichloro-Methylpyridinyl-Methoxy- Phenyl-Pyridine Piperazine Ligand:
2.3.1.97;

Protein crystallography data

The structure of Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Dichloro-Methylpyridinyl-Methoxy- Phenyl-Pyridine Piperazine Ligand, PDB code: 5t6c was solved by D.A.Robinson, P.G.Wyatt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.00 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.143, 58.599, 152.146, 90.00, 90.00, 90.00
R / Rfree (%) 22.3 / 25.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Dichloro-Methylpyridinyl-Methoxy- Phenyl-Pyridine Piperazine Ligand (pdb code 5t6c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Dichloro-Methylpyridinyl-Methoxy- Phenyl-Pyridine Piperazine Ligand, PDB code: 5t6c:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5t6c

Go back to Chlorine Binding Sites List in 5t6c
Chlorine binding site 1 out of 2 in the Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Dichloro-Methylpyridinyl-Methoxy- Phenyl-Pyridine Piperazine Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Dichloro-Methylpyridinyl-Methoxy- Phenyl-Pyridine Piperazine Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:21.4
occ:1.00
CL2 A:75S502 0.0 21.4 1.0
CAV A:75S502 1.8 17.4 1.0
CAJ A:75S502 2.7 15.5 1.0
CBB A:75S502 2.7 16.2 1.0
OAT A:75S502 3.1 17.3 1.0
CAP A:75S502 3.3 15.0 1.0
CA A:GLY455 3.5 13.6 1.0
O A:HOH750 3.6 32.5 1.0
N A:GLY455 3.6 13.8 1.0
O A:HOH770 3.7 15.2 1.0
O A:HOH1074 3.8 22.5 1.0
CAG A:75S502 4.0 13.6 1.0
CAU A:75S502 4.0 18.1 1.0
CAY A:75S502 4.0 15.5 1.0
O A:HOH768 4.1 17.5 1.0
CAZ A:75S502 4.2 14.7 1.0
C A:ASP454 4.2 14.5 1.0
CB A:ASP150 4.2 14.2 1.0
CB A:ASP454 4.3 15.7 1.0
O A:HOH622 4.4 27.8 1.0
CA A:ASP150 4.4 14.5 1.0
CAI A:75S502 4.6 15.1 1.0
O A:HOH931 4.6 10.3 1.0
O A:ASP454 4.6 15.7 1.0
CA A:ASP454 4.8 14.6 1.0
C A:GLY455 5.0 13.9 1.0

Chlorine binding site 2 out of 2 in 5t6c

Go back to Chlorine Binding Sites List in 5t6c
Chlorine binding site 2 out of 2 in the Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Dichloro-Methylpyridinyl-Methoxy- Phenyl-Pyridine Piperazine Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Dichloro-Methylpyridinyl-Methoxy- Phenyl-Pyridine Piperazine Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:18.9
occ:1.00
CL1 A:75S502 0.0 18.9 1.0
CAU A:75S502 1.7 18.1 1.0
CBB A:75S502 2.7 16.2 1.0
CAI A:75S502 2.7 15.1 1.0
OAT A:75S502 3.0 17.3 1.0
OH A:TYR393 3.6 13.3 1.0
CZ A:PHE157 3.9 21.6 1.0
CAP A:75S502 3.9 15.0 1.0
CAV A:75S502 3.9 17.4 1.0
CAZ A:75S502 4.0 14.7 1.0
CE1 A:HIS265 4.0 14.0 1.0
CAY A:75S502 4.0 15.5 1.0
CD1 A:TYR263 4.0 11.9 1.0
CE1 A:TYR263 4.1 12.1 1.0
CAW A:75S502 4.1 15.3 1.0
CG A:TYR263 4.3 11.2 1.0
CAA A:75S502 4.3 18.4 1.0
ND2 A:ASN434 4.3 15.2 1.0
CE1 A:PHE157 4.4 19.7 1.0
CZ A:TYR263 4.4 11.8 1.0
CAJ A:75S502 4.5 15.5 1.0
O A:HOH768 4.5 17.5 1.0
CAG A:75S502 4.5 13.6 1.0
CZ A:TYR393 4.5 11.2 1.0
CD2 A:TYR263 4.5 11.8 1.0
CE2 A:TYR393 4.6 11.7 1.0
CE2 A:TYR263 4.6 11.6 1.0
O A:HOH940 4.7 20.0 1.0
NAQ A:75S502 4.7 13.0 1.0
NE2 A:HIS265 4.8 15.2 1.0
CE2 A:PHE157 4.9 20.3 1.0
CB A:TYR263 4.9 12.3 1.0
ND1 A:HIS265 4.9 12.0 1.0

Reference:

T.Bayliss, D.A.Robinson, V.C.Smith, S.Brand, S.P.Mcelroy, L.S.Torrie, C.Mpamhanga, S.Norval, L.Stojanovski, R.Brenk, J.A.Frearson, K.D.Read, I.H.Gilbert, P.G.Wyatt. Design and Synthesis of Brain Penetrant Trypanocidal N-Myristoyltransferase Inhibitors. J. Med. Chem. V. 60 9790 2017.
ISSN: ISSN 1520-4804
PubMed: 29125744
DOI: 10.1021/ACS.JMEDCHEM.7B01255
Page generated: Sat Jul 12 08:48:38 2025

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