Chlorine in PDB 4b12: Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 23)

Enzymatic activity of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 23)

All present enzymatic activity of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 23):
2.3.1.97;

Protein crystallography data

The structure of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 23), PDB code: 4b12 was solved by Z.Yu, J.A.Brannigan, D.K.Moss, A.M.Brzozowski, A.J.Wilkinson, A.A.Holder, E.W.Tate, R.J.Leatherbarrow, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	54.76 / 1.79
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	57.470, 121.920, 178.250, 90.00, 90.00, 90.00
*R / R_free (%)*	18.498 / 23.856

Other elements in 4b12:

The structure of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 23) 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 with A Bound Benzofuran Inhibitor (Compound 23) (pdb code 4b12). 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 with A Bound Benzofuran Inhibitor (Compound 23), PDB code: 4b12:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4b12

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Chlorine Binding Sites List in 4b12

Chlorine binding site 1 out of 3 in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 23)

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 with A Bound Benzofuran Inhibitor (Compound 23) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl1416 b:13.6 occ:1.00	O	A:HOH2063	3.1	14.6	1.0
	NZ	A:LYS180	3.3	9.5	1.0
	CE1	A:TYR65	3.8	10.2	1.0
	CD	A:LYS180	4.0	8.2	1.0
	CE	A:LYS180	4.2	8.6	1.0
	OH	A:TYR65	4.5	11.1	1.0
	CZ	A:TYR65	4.7	10.4	1.0
	CD1	A:TYR65	4.7	10.3	1.0

Chlorine binding site 2 out of 3 in 4b12

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Chlorine Binding Sites List in 4b12

Chlorine binding site 2 out of 3 in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 23)

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 with A Bound Benzofuran Inhibitor (Compound 23) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Cl1417 b:11.7 occ:1.00	NZ	B:LYS180	3.2	9.4	1.0
	CE2	B:TYR65	3.7	10.3	1.0
	CD	B:LYS180	4.0	8.9	1.0
	CE	B:LYS180	4.0	9.8	1.0
	OH	B:TYR65	4.5	10.6	1.0
	CD2	B:TYR65	4.5	11.6	1.0
	CZ	B:TYR65	4.6	11.1	1.0

Chlorine binding site 3 out of 3 in 4b12

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Chlorine Binding Sites List in 4b12

Chlorine binding site 3 out of 3 in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 23)

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 with A Bound Benzofuran Inhibitor (Compound 23) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
C:Cl1415 b:13.5 occ:1.00	O	C:HOH2046	3.2	17.1	1.0
	NZ	C:LYS180	3.2	9.6	1.0
	CE2	C:TYR65	3.7	12.7	1.0
	CD	C:LYS180	3.8	9.2	1.0
	CE	C:LYS180	4.1	8.9	1.0
	OH	C:TYR65	4.5	12.1	1.0
	CD2	C:TYR65	4.6	12.0	1.0
	CZ	C:TYR65	4.6	13.3	1.0

Reference:

Z.Yu, J.A.Brannigan, D.K.Moss, A.M.Brzozowski, A.J.Wilkinson, A.A.Holder, E.W.Tate, R.J.Leatherbarrow. Design and Synthesis of Inhibitors of Plasmodium Falciparum N-Myristoyltransferase, A Promising Target For Anti- Malarial Drug Discovery. J.Med.Chem. V. 55 8879 2012.
ISSN: ISSN 0022-2623
PubMed: 23035716
DOI: 10.1021/JM301160H

Page generated: Sun Jul 21 09:36:25 2024

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