Chlorine in PDB 5g1z: Plasmodium Vivax N-Myristoyltransferase in Complex with A Quinoline Inhibitor (Compound 1)

Enzymatic activity of Plasmodium Vivax N-Myristoyltransferase in Complex with A Quinoline Inhibitor (Compound 1)

All present enzymatic activity of Plasmodium Vivax N-Myristoyltransferase in Complex with A Quinoline Inhibitor (Compound 1):
2.3.1.97;

Protein crystallography data

The structure of Plasmodium Vivax N-Myristoyltransferase in Complex with A Quinoline Inhibitor (Compound 1), PDB code: 5g1z was solved by V.Goncalves, J.A.Brannigan, A.Laporte, A.S.Bell, S.M.Roberts, A.J.Wilkinson, R.J.Leatherbarrow, E.W.Tate, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	59.45 / 1.50
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	57.400, 118.900, 175.300, 90.00, 90.00, 90.00
*R / R_free (%)*	14.9 / 18.7

Other elements in 5g1z:

The structure of Plasmodium Vivax N-Myristoyltransferase in Complex with A Quinoline Inhibitor (Compound 1) also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Quinoline Inhibitor (Compound 1) (pdb code 5g1z). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Quinoline Inhibitor (Compound 1), PDB code: 5g1z:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5g1z

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Chlorine Binding Sites List in 5g1z

Chlorine binding site 1 out of 3 in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Quinoline Inhibitor (Compound 1)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Plasmodium Vivax N-Myristoyltransferase in Complex with A Quinoline Inhibitor (Compound 1) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl1415 b:14.9 occ:1.00	O	A:HOH2107	3.1	17.7	1.0
	NZ	A:LYS180	3.3	13.6	1.0
	CE2	A:TYR65	3.8	12.5	1.0
	O	A:HOH2108	3.8	15.4	1.0
	CD	A:LYS180	3.9	11.8	1.0
	CE	A:LYS180	4.1	12.0	1.0
	CD2	A:TYR65	4.6	12.3	1.0
	OH	A:TYR65	4.6	14.3	1.0
	CZ	A:TYR65	4.7	12.0	1.0

Chlorine binding site 2 out of 3 in 5g1z

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Chlorine Binding Sites List in 5g1z

Chlorine binding site 2 out of 3 in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Quinoline Inhibitor (Compound 1)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Plasmodium Vivax N-Myristoyltransferase in Complex with A Quinoline Inhibitor (Compound 1) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Cl1413 b:15.3 occ:1.00	O	B:HOH2094	3.1	23.5	1.0
	NZ	B:LYS180	3.3	14.7	1.0
	CE2	B:TYR65	3.7	13.7	1.0
	CD	B:LYS180	4.0	12.6	1.0
	CE	B:LYS180	4.2	14.6	1.0
	CD2	B:TYR65	4.5	13.8	1.0
	OH	B:TYR65	4.6	17.0	1.0
	CZ	B:TYR65	4.7	14.7	1.0

Chlorine binding site 3 out of 3 in 5g1z

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Chlorine Binding Sites List in 5g1z

Chlorine binding site 3 out of 3 in the Plasmodium Vivax N-Myristoyltransferase in Complex with A Quinoline Inhibitor (Compound 1)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Plasmodium Vivax N-Myristoyltransferase in Complex with A Quinoline Inhibitor (Compound 1) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
C:Cl1414 b:15.0 occ:1.00	NZ	C:LYS180	3.2	15.0	1.0
	CE2	C:TYR65	3.7	13.4	1.0
	O	C:HOH2079	3.8	19.8	1.0
	CD	C:LYS180	3.9	11.9	1.0
	CE	C:LYS180	4.1	13.6	1.0
	OH	C:TYR65	4.5	14.3	1.0
	CD2	C:TYR65	4.6	13.9	1.0
	CZ	C:TYR65	4.6	13.1	1.0

Reference:

V.Goncalves, J.A.Brannigan, A.Laporte, A.S.Bell, S.M.Roberts, A.J.Wilkinson, R.J.Leatherbarrow, E.W.Tate. Structure-Guided Optimization of Quinoline Inhibitors of Plasmodium N-Myristoyltransferase. Medchemcomm V. 8 191 2017.
ISSN: ISSN 2040-2503
PubMed: 28626547
DOI: 10.1039/C6MD00531D

Page generated: Fri Jul 26 08:18:28 2024

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