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Chlorine in PDB 5t6e: Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Dichloro-Dimethylpyridyl-Methoxy- Phenyl-Pyridyl-Piperazine Ligand

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

All present enzymatic activity of Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Dichloro-Dimethylpyridyl-Methoxy- Phenyl-Pyridyl-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-Dimethylpyridyl-Methoxy- Phenyl-Pyridyl-Piperazine Ligand, PDB code: 5t6e 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) 48.50 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.276, 58.339, 152.100, 90.00, 90.00, 90.00
R / Rfree (%) 19.6 / 24.8

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-Dimethylpyridyl-Methoxy- Phenyl-Pyridyl-Piperazine Ligand (pdb code 5t6e). 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-Dimethylpyridyl-Methoxy- Phenyl-Pyridyl-Piperazine Ligand, PDB code: 5t6e:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5t6e

Go back to Chlorine Binding Sites List in 5t6e
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-Dimethylpyridyl-Methoxy- Phenyl-Pyridyl-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-Dimethylpyridyl-Methoxy- Phenyl-Pyridyl-Piperazine Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:55.9
occ:1.00
CL1 A:75R502 0.0 55.9 1.0
CAW A:75R502 1.7 55.2 1.0
CAJ A:75R502 2.7 52.9 1.0
CBC A:75R502 2.8 54.8 1.0
OAT A:75R502 3.0 60.8 1.0
OH A:TYR393 3.7 38.4 1.0
CBB A:75R502 3.7 68.8 1.0
CE1 A:TYR263 3.7 39.9 1.0
CD1 A:TYR263 3.7 39.3 1.0
CAP A:75R502 3.8 60.4 1.0
CZ A:PHE157 3.9 46.6 1.0
CE1 A:HIS265 4.0 48.5 1.0
CAU A:75R502 4.0 68.1 1.0
CAZ A:75R502 4.0 56.2 1.0
CAV A:75R502 4.0 61.0 1.0
CAX A:75R502 4.1 67.9 1.0
CZ A:TYR263 4.1 39.7 1.0
CG A:TYR263 4.1 39.0 1.0
CE2 A:TYR393 4.3 36.6 1.0
CE2 A:TYR263 4.4 39.5 1.0
CD2 A:TYR263 4.4 40.3 1.0
ND2 A:ASN434 4.4 46.8 1.0
CZ A:TYR393 4.5 35.4 1.0
CAA A:75R502 4.5 72.3 1.0
CAI A:75R502 4.5 60.3 1.0
CAG A:75R502 4.5 63.4 1.0
NAQ A:75R502 4.6 66.3 1.0
CAB A:75R502 4.6 61.7 1.0
CE1 A:PHE157 4.7 50.0 1.0
OH A:TYR263 4.7 39.8 1.0
CE2 A:PHE157 4.7 46.6 1.0
CAE A:75R502 4.8 61.5 1.0
O A:HOH633 4.8 43.7 1.0
ND1 A:HIS265 4.8 48.1 1.0
CB A:TYR263 4.8 38.6 1.0
NE2 A:HIS265 4.9 44.7 1.0

Chlorine binding site 2 out of 2 in 5t6e

Go back to Chlorine Binding Sites List in 5t6e
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-Dimethylpyridyl-Methoxy- Phenyl-Pyridyl-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-Dimethylpyridyl-Methoxy- Phenyl-Pyridyl-Piperazine Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:59.1
occ:1.00
CL2 A:75R502 0.0 59.1 1.0
CAV A:75R502 1.7 61.0 1.0
CAI A:75R502 2.7 60.3 1.0
CBC A:75R502 2.8 54.8 1.0
OAT A:75R502 3.0 60.8 1.0
CA A:GLY455 3.3 47.8 1.0
CAP A:75R502 3.4 60.4 1.0
N A:GLY455 3.5 47.9 1.0
O A:HOH684 3.6 54.4 1.0
O A:HOH633 3.9 43.7 1.0
CAZ A:75R502 4.0 56.2 1.0
CAW A:75R502 4.0 55.2 1.0
O A:HOH631 4.2 52.9 1.0
CB A:ASP150 4.3 48.3 1.0
C A:ASP454 4.3 45.6 1.0
CAB A:75R502 4.3 61.7 1.0
CAJ A:75R502 4.5 52.9 1.0
CBB A:75R502 4.6 68.8 1.0
O A:HOH706 4.7 39.4 1.0
CA A:ASP150 4.7 45.4 1.0
O A:ASP454 4.8 41.5 1.0
C A:GLY455 4.8 45.0 1.0
CB A:ASP454 5.0 52.0 1.0
CAX A:75R502 5.0 67.9 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 08:48:57 2025

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