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Chlorine in PDB 4uwj: Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Capped Pyrazole Sulphonamide Ligand

Enzymatic activity of Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Capped Pyrazole Sulphonamide Ligand

All present enzymatic activity of Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Capped Pyrazole Sulphonamide 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 Capped Pyrazole Sulphonamide Ligand, PDB code: 4uwj was solved by D.A.Robinson, S.Brand, N.R.Norcross, S.Thompson, J.R.Harrison, V.C.Smith, L.S.Torrie, S.P.Mcelroy, I.Hallyburton, S.Norval, L.Stojanovski, F.R.C.Simeons, J.A.Frearson, R.Brenk, A.H.Fairlamb, M.A.J.Ferguson, P.G.Wyatt, I.H.Gilbert, K.D.Read, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.56 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.013, 58.608, 152.366, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 25.7

Other elements in 4uwj:

The structure of Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Capped Pyrazole Sulphonamide Ligand also contains other interesting chemical elements:

Fluorine (F) 2 atoms

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 Capped Pyrazole Sulphonamide Ligand (pdb code 4uwj). 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 Capped Pyrazole Sulphonamide Ligand, PDB code: 4uwj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4uwj

Go back to Chlorine Binding Sites List in 4uwj
Chlorine binding site 1 out of 2 in the Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Capped Pyrazole Sulphonamide 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 Capped Pyrazole Sulphonamide Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1493

b:38.5
occ:1.00
 CLI A:7L51493 0.0 38.5 1.0
CAY A:7L51493 1.8 35.5 1.0
CAK A:7L51493 2.7 31.0 1.0
OAD A:7L51493 2.7 42.0 1.0
CBA A:7L51493 2.8 34.8 1.0
OH A:TYR393 3.1 21.8 1.0
SBF A:7L51493 3.3 39.4 1.0
O A:HOH2262 3.5 51.3 1.0
CE2 A:TYR393 3.8 15.3 1.0
CZ A:PHE157 3.9 28.9 1.0
O A:HOH2398 3.9 31.5 1.0
CZ A:TYR393 3.9 16.9 1.0
CE1 A:TYR263 4.0 16.2 1.0
ND2 A:ASN434 4.0 16.9 1.0
CAV A:7L51493 4.0 26.4 1.0
CE1 A:PHE157 4.1 26.1 1.0
CAX A:7L51493 4.1 32.8 1.0
CD1 A:TYR263 4.1 14.8 1.0
O A:HOH2397 4.2 33.6 1.0
CZ A:TYR263 4.4 18.8 1.0
NBD A:7L51493 4.4 38.8 1.0
CAZ A:7L51493 4.5 29.1 1.0
OAE A:7L51493 4.5 39.9 1.0
CE1 A:HIS265 4.5 17.3 1.0
CAJ A:7L51493 4.6 30.3 1.0
CG A:TYR263 4.6 14.0 1.0
CAW A:7L51493 4.8 26.1 1.0
CG A:ASN434 4.8 18.1 1.0
OH A:TYR263 4.8 18.3 1.0
CE2 A:TYR263 4.8 19.7 1.0
CAU A:7L51493 4.9 27.5 1.0
CD2 A:TYR263 5.0 18.7 1.0

Chlorine binding site 2 out of 2 in 4uwj

Go back to Chlorine Binding Sites List in 4uwj
Chlorine binding site 2 out of 2 in the Crystal Structure of Aspergillus Fumigatus N-Myristoyl Transferase in Complex with Myristoyl Coa and A Capped Pyrazole Sulphonamide 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 Capped Pyrazole Sulphonamide Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1493

b:34.2
occ:1.00
 CLH A:7L51493 0.0 34.2 1.0
CAX A:7L51493 1.7 32.8 1.0
FAG A:7L51493 2.5 48.9 1.0
CAJ A:7L51493 2.7 30.3 1.0
CBA A:7L51493 2.8 34.8 1.0
OAE A:7L51493 2.9 39.9 1.0
O A:HOH2460 3.2 34.4 1.0
SBF A:7L51493 3.2 39.4 1.0
NBD A:7L51493 3.5 38.8 1.0
CBB A:7L51493 3.5 40.8 1.0
O A:HOH2098 3.7 27.7 1.0
CAB A:7L51493 3.8 21.4 1.0
O A:HOH2263 3.8 20.4 1.0
N A:GLY455 3.9 20.2 1.0
CA A:GLY455 3.9 19.7 1.0
O A:HOH2262 4.0 51.3 1.0
CAV A:7L51493 4.0 26.4 1.0
CAY A:7L51493 4.1 35.5 1.0
O A:HOH2103 4.3 17.3 1.0
CAZ A:7L51493 4.4 29.1 1.0
CAW A:7L51493 4.5 26.1 1.0
CAK A:7L51493 4.5 31.0 1.0
C A:ASP454 4.6 22.1 1.0
FAF A:7L51493 4.6 44.5 1.0
OAD A:7L51493 4.7 42.0 1.0
CB A:ASP150 4.9 14.7 1.0
CB A:ASP454 4.9 21.9 1.0
O A:HOH2430 5.0 31.7 1.0

Reference:

S.Brand, N.R.Norcross, S.Thompson, J.R.Harrison, V.C.Smith, D.A.Robinson, L.S.Torrie, S.P.Mcelroy, I.Hallyburton, S.Norval, P.Scullion, L.Stojanovski, F.R.C.Simeons, D.Van Aalten, J.A.Frearson, R.Brenk, A.H.Fairlamb, M.A.J.Ferguson, P.G.Wyatt, I.H.Gilbert, K.D.Read. Lead Optimization of A Pyrazole Sulfonamide Series of Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Identification and Evaluation of Cns Penetrant Compounds As Potential Treatments For Stage 2 Human African Trypanosomiasis. J.Med.Chem. 2014.
ISSN: ESSN 1520-4804
PubMed: 25412409
DOI: 10.1021/JM500809C
Page generated: Sat Dec 12 11:16:29 2020

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