Chlorine in PDB 4gae: Crystal Structure of Plasmodium Dxr in Complex with A Pyridine- Containing Inhibitor

Enzymatic activity of Crystal Structure of Plasmodium Dxr in Complex with A Pyridine- Containing Inhibitor

All present enzymatic activity of Crystal Structure of Plasmodium Dxr in Complex with A Pyridine- Containing Inhibitor:
1.1.1.267;

Protein crystallography data

The structure of Crystal Structure of Plasmodium Dxr in Complex with A Pyridine- Containing Inhibitor, PDB code: 4gae was solved by J.Diao, J.Xue, G.Cai, L.Deng, Y.Song, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	44.64 / 2.30
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	51.360, 77.280, 109.410, 90.00, 91.50, 90.00
*R / R_free (%)*	23 / 27.3

Other elements in 4gae:

The structure of Crystal Structure of Plasmodium Dxr in Complex with A Pyridine- Containing Inhibitor also contains other interesting chemical elements:

Manganese

(Mn)

4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Plasmodium Dxr in Complex with A Pyridine- Containing Inhibitor (pdb code 4gae). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Plasmodium Dxr in Complex with A Pyridine- Containing Inhibitor, PDB code: 4gae:

Chlorine binding site 1 out of 1 in 4gae

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Chlorine Binding Sites List in 4gae

Chlorine binding site 1 out of 1 in the Crystal Structure of Plasmodium Dxr in Complex with A Pyridine- Containing Inhibitor

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 Plasmodium Dxr in Complex with A Pyridine- Containing Inhibitor within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl505 b:45.7 occ:1.00	NZ	A:LYS245	2.8	36.1	1.0
	ND2	A:ASN261	3.0	28.2	1.0
	O	A:HOH1532	3.2	26.6	1.0
	N	B:ARG373	3.9	36.7	1.0
	O	B:PRO371	3.9	30.9	1.0
	CG	B:ARG373	3.9	32.4	1.0
	CE	A:LYS245	4.1	36.3	1.0
	CB	B:ARG373	4.1	32.5	1.0
	CA	B:ASP372	4.1	36.4	1.0
	CD	B:ARG373	4.2	31.1	1.0
	CG	A:ASN261	4.2	29.9	1.0
	CG	A:LYS245	4.2	33.6	1.0
	C	B:ASP372	4.2	37.1	1.0
	CB	A:ASN261	4.4	26.9	1.0
	OD2	A:ASP242	4.5	31.2	1.0
	O	B:HOH605	4.5	20.9	1.0
	CA	B:ARG373	4.6	33.7	1.0
	NE	B:ARG373	4.6	33.0	1.0
	CD	A:LYS245	4.7	35.0	1.0
	O	A:ASN260	4.7	23.7	1.0
	OD1	B:ASP372	4.8	43.5	1.0
	C	B:PRO371	4.9	31.3	1.0
	CB	B:ASP372	5.0	39.8	1.0

Reference:

J.Xue, J.Diao, G.Cai, L.Deng, B.Zheng, Y.Yao, Y.Song. Antimalarial and Structural Studies of Pyridine-Containing Inhibitors of 1-Deoxyxylulose-5-Phosphate Reductoisomerase. Acs Med Chem Lett V. 4 278 2013.
ISSN: ISSN 1948-5875
PubMed: 23795240
DOI: 10.1021/ML300419R

Page generated: Sun Jul 21 14:25:02 2024

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