Bromine in PDB 4a30: Crystal Structure of Leishmania Major N-Myristoyltransferase (Nmt) with Bound Myristoyl-Coa and A Pyrazole Sulphonamide Ligand

Enzymatic activity of Crystal Structure of Leishmania Major N-Myristoyltransferase (Nmt) with Bound Myristoyl-Coa and A Pyrazole Sulphonamide Ligand

All present enzymatic activity of Crystal Structure of Leishmania Major N-Myristoyltransferase (Nmt) with Bound Myristoyl-Coa and A Pyrazole Sulphonamide Ligand:
2.3.1.97;

Protein crystallography data

The structure of Crystal Structure of Leishmania Major N-Myristoyltransferase (Nmt) with Bound Myristoyl-Coa and A Pyrazole Sulphonamide Ligand, PDB code: 4a30 was solved by D.A.Robinson, S.Brand, A.H.Fairlamb, M.A.J.Ferguson, J.A.Frearson, P.G.Wyatt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	19.95 / 1.50
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	48.636, 90.676, 53.514, 90.00, 114.02, 90.00
*R / R_free (%)*	18.7 / 22.1

Other elements in 4a30:

The structure of Crystal Structure of Leishmania Major N-Myristoyltransferase (Nmt) with Bound Myristoyl-Coa and A Pyrazole Sulphonamide Ligand also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Leishmania Major N-Myristoyltransferase (Nmt) with Bound Myristoyl-Coa and A Pyrazole Sulphonamide Ligand (pdb code 4a30). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Leishmania Major N-Myristoyltransferase (Nmt) with Bound Myristoyl-Coa and A Pyrazole Sulphonamide Ligand, PDB code: 4a30:

Bromine binding site 1 out of 1 in 4a30

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Bromine Binding Sites List in 4a30

Bromine binding site 1 out of 1 in the Crystal Structure of Leishmania Major N-Myristoyltransferase (Nmt) with Bound Myristoyl-Coa and A Pyrazole Sulphonamide Ligand

Mono view

Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Leishmania Major N-Myristoyltransferase (Nmt) with Bound Myristoyl-Coa and A Pyrazole Sulphonamide Ligand within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Br1424 b:34.3 occ:0.50	BRU	A:QMI1424	0.0	34.3	0.5
	CAC	A:QMI1424	1.9	18.0	1.0
	CAD	A:QMI1424	2.8	20.2	1.0
	CAB	A:QMI1424	2.8	23.7	1.0
	CE1	A:TYR217	3.3	16.1	1.0
	CA	A:GLY205	3.7	13.7	1.0
	CZ	A:TYR217	3.9	11.8	1.0
	OH	A:TYR217	4.0	19.8	1.0
	CAE	A:QMI1424	4.0	18.1	1.0
	O	A:HOH2160	4.1	19.2	1.0
	CD1	A:TYR217	4.1	14.1	1.0
	CAA	A:QMI1424	4.1	17.0	1.0
	O	A:HOH2072	4.2	33.4	1.0
	O	A:HOH2031	4.4	39.3	1.0
	N	A:GLY205	4.5	12.2	1.0
	O	A:HIS398	4.5	18.3	1.0
	CAF	A:QMI1424	4.7	17.7	1.0
	N	A:HIS398	4.8	13.1	1.0
	CD1	A:LEU399	4.8	15.1	1.0
	O	A:HOH2070	4.8	40.0	1.0
	C	A:HIS398	4.8	15.4	1.0
	CA	A:GLY397	4.8	15.7	1.0
	C	A:GLY205	4.9	16.4	1.0
	O	A:GLY205	4.9	18.7	1.0

Reference:

S.Brand, L.A.Cleghorn, S.P.Mcelroy, D.A.Robinson, V.C.Smith, I.Hallyburton, J.R.Harrison, N.R.Norcross, D.Spinks, T.Bayliss, S.Norval, L.Stojanovski, L.S.Torrie, J.A.Frearson, R.Brenk, A.H.Fairlamb, M.A.Ferguson, K.D.Read, P.G.Wyatt, I.H.Gilbert. Discovery of A Novel Class of Orally Active Trypanocidal N-Myristoyltransferase Inhibitors. J. Med. Chem. V. 55 140 2012.
ISSN: ISSN 1520-4804
PubMed: 22148754
DOI: 10.1021/JM201091T

Page generated: Wed Jul 10 20:45:48 2024

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