Chlorine in PDB 4b14: Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 26)

Enzymatic activity of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 26)

All present enzymatic activity of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 26):
2.3.1.97;

Protein crystallography data

The structure of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 26), PDB code: 4b14 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)*	32.64 / 1.50
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	57.380, 118.960, 179.130, 90.00, 90.00, 90.00
*R / R_free (%)*	25.187 / 30.184

Other elements in 4b14:

The structure of Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 26) 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 26) (pdb code 4b14). 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 26), PDB code: 4b14:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4b14

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Chlorine Binding Sites List in 4b14

Chlorine binding site 1 out of 3 in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 26)

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 26) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl1412 b:9.6 occ:1.00	O	A:HOH2080	3.0	9.1	1.0
	NZ	A:LYS180	3.1	8.2	1.0
	CE2	A:TYR65	3.7	9.1	1.0
	CD	A:LYS180	3.9	6.7	1.0
	CE	A:LYS180	4.0	6.8	1.0
	OH	A:TYR65	4.5	8.9	1.0
	CZ	A:TYR65	4.6	9.6	1.0
	CD2	A:TYR65	4.6	10.3	1.0

Chlorine binding site 2 out of 3 in 4b14

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Chlorine Binding Sites List in 4b14

Chlorine binding site 2 out of 3 in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 26)

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 26) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Cl1413 b:9.5 occ:1.00	O	B:HOH2065	3.1	14.1	1.0
	NZ	B:LYS180	3.2	7.7	1.0
	CE2	B:TYR65	3.7	8.8	1.0
	CD	B:LYS180	3.8	6.6	1.0
	CE	B:LYS180	3.9	6.4	1.0
	OH	B:TYR65	4.4	8.4	1.0
	CD2	B:TYR65	4.6	10.1	1.0
	CZ	B:TYR65	4.6	9.1	1.0

Chlorine binding site 3 out of 3 in 4b14

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Chlorine Binding Sites List in 4b14

Chlorine binding site 3 out of 3 in the Plasmodium Vivax N-Myristoyltransferase with A Bound Benzofuran Inhibitor (Compound 26)

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 26) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
C:Cl1412 b:9.6 occ:1.00	NH2	C:ARG358	3.2	11.3	1.0
	N	C:LEU248	3.3	8.8	1.0
	O	C:HOH2217	3.4	8.4	1.0
	CA	C:THR247	3.7	7.9	0.5
	CA	C:THR247	3.7	8.8	0.5
	O	C:HOH2310	3.7	19.0	1.0
	C	C:THR247	4.0	8.8	1.0
	O	C:ASP246	4.1	8.4	1.0
	CG2	C:THR247	4.1	6.2	0.5
	CZ	C:ARG358	4.2	11.4	1.0
	CG	C:LEU248	4.2	9.0	1.0
	CB	C:LEU248	4.2	8.8	1.0
	CB	C:THR247	4.2	8.8	0.5
	NH1	C:ARG358	4.3	11.5	1.0
	CD1	C:LEU248	4.3	9.8	1.0
	CB	C:THR247	4.3	6.9	0.5
	CA	C:LEU248	4.4	8.8	1.0
	OG1	C:THR247	4.4	6.7	0.5
	N	C:THR247	4.7	8.3	1.0
	CG2	C:THR247	4.8	9.1	0.5
	C	C:ASP246	4.8	8.8	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 09:37:29 2024

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