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Chlorine in PDB 5t6h: Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Dimethylpyridyl-Dipihenyl-Pyridine Ligand

Enzymatic activity of Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Dimethylpyridyl-Dipihenyl-Pyridine Ligand

All present enzymatic activity of Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Dimethylpyridyl-Dipihenyl-Pyridine 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 Dimethylpyridyl-Dipihenyl-Pyridine Ligand, PDB code: 5t6h 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) 19.82 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.432, 58.895, 152.787, 90.00, 90.00, 90.00
R / Rfree (%) 17.3 / 21.3

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 Dimethylpyridyl-Dipihenyl-Pyridine Ligand (pdb code 5t6h). 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 Dimethylpyridyl-Dipihenyl-Pyridine Ligand, PDB code: 5t6h:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5t6h

Go back to Chlorine Binding Sites List in 5t6h
Chlorine binding site 1 out of 2 in the Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Dimethylpyridyl-Dipihenyl-Pyridine 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 Dimethylpyridyl-Dipihenyl-Pyridine Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:30.5
occ:1.00
CL1 A:75Q502 0.0 30.5 1.0
CAW A:75Q502 1.7 29.8 1.0
CAJ A:75Q502 2.6 25.0 1.0
CBC A:75Q502 2.8 34.2 1.0
OAT A:75Q502 3.1 35.5 1.0
CBA A:75Q502 3.6 29.0 1.0
CAX A:75Q502 3.7 28.2 1.0
CAP A:75Q502 3.8 33.2 1.0
CAZ A:75Q502 4.0 28.3 1.0
CZ A:PHE157 4.0 25.8 1.0
CE1 A:TYR263 4.0 16.4 1.0
CAB A:75Q502 4.0 31.9 1.0
CD1 A:TYR263 4.0 15.7 1.0
CZ A:TYR263 4.0 16.9 1.0
CE2 A:TYR263 4.0 16.0 1.0
CG A:TYR263 4.0 17.9 1.0
CD2 A:TYR263 4.0 18.1 1.0
CAV A:75Q502 4.0 33.5 1.0
CAH A:75Q502 4.2 25.1 1.0
CE1 A:HIS265 4.2 20.0 1.0
O A:HOH619 4.2 21.0 1.0
NAR A:75Q502 4.3 25.2 1.0
OH A:TYR393 4.4 23.6 1.0
CAI A:75Q502 4.5 30.3 1.0
CE1 A:PHE157 4.6 26.5 1.0
OH A:TYR263 4.6 16.4 1.0
CAG A:75Q502 4.7 25.1 1.0
CAU A:75Q502 4.7 24.2 1.0
NE2 A:HIS265 4.8 21.6 1.0
CB A:TYR263 4.8 17.6 1.0
O A:HOH1006 4.9 29.0 1.0
CE2 A:PHE157 5.0 29.0 1.0

Chlorine binding site 2 out of 2 in 5t6h

Go back to Chlorine Binding Sites List in 5t6h
Chlorine binding site 2 out of 2 in the Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Dimethylpyridyl-Dipihenyl-Pyridine 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 Dimethylpyridyl-Dipihenyl-Pyridine Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:44.1
occ:1.00
CL2 A:75Q502 0.0 44.1 1.0
CAV A:75Q502 1.8 33.5 1.0
CAI A:75Q502 2.7 30.3 1.0
CBC A:75Q502 2.8 34.2 1.0
O A:HOH994 3.0 39.6 1.0
OAT A:75Q502 3.1 35.5 1.0
CAP A:75Q502 3.2 33.2 1.0
CA A:GLY455 3.3 30.0 1.0
O A:HOH719 3.3 29.1 1.0
O A:HOH969 3.3 33.8 1.0
O A:HOH1013 4.0 33.2 1.0
N A:GLY455 4.0 30.8 1.0
CAZ A:75Q502 4.0 28.3 1.0
CAH A:75Q502 4.0 25.1 1.0
O A:HOH627 4.1 25.6 1.0
CAW A:75Q502 4.1 29.8 1.0
CBA A:75Q502 4.1 29.0 1.0
O A:HOH845 4.1 33.6 1.0
C A:ASP454 4.4 28.8 1.0
C A:GLY455 4.5 22.1 1.0
O A:ASP454 4.5 34.3 1.0
CAJ A:75Q502 4.6 25.0 1.0
O A:HOH661 4.6 30.5 1.0
N A:GLN456 4.6 21.0 1.0
O A:HOH619 4.8 21.0 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: Fri Jul 26 17:19:58 2024

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