Magnesium in PDB 3lxg: Crystal Structure of Rat Phosphodiesterase 10A in Complex with Ligand Web-3

Enzymatic activity of Crystal Structure of Rat Phosphodiesterase 10A in Complex with Ligand Web-3

All present enzymatic activity of Crystal Structure of Rat Phosphodiesterase 10A in Complex with Ligand Web-3:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Crystal Structure of Rat Phosphodiesterase 10A in Complex with Ligand Web-3, PDB code: 3lxg was solved by T.Mosbacher, A.Jestel, S.Steinbacher, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	64.96 / 2.30
*Space group*	H 3
*Cell size a, b, c (Å), α, β, γ (°)*	120.149, 120.149, 83.119, 90.00, 90.00, 120.00
*R / R_free (%)*	17.6 / 22.9

Other elements in 3lxg:

The structure of Crystal Structure of Rat Phosphodiesterase 10A in Complex with Ligand Web-3 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Rat Phosphodiesterase 10A in Complex with Ligand Web-3 (pdb code 3lxg). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of Rat Phosphodiesterase 10A in Complex with Ligand Web-3, PDB code: 3lxg:

Magnesium binding site 1 out of 1 in 3lxg

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Magnesium Binding Sites List in 3lxg

Magnesium binding site 1 out of 1 in the Crystal Structure of Rat Phosphodiesterase 10A in Complex with Ligand Web-3

Mono view

Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Rat Phosphodiesterase 10A in Complex with Ligand Web-3 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Mg2 b:39.5 occ:1.00	OD1	A:ASP554	2.1	30.0	1.0
	O	A:HOH109	2.1	29.6	1.0
	O	A:HOH110	2.2	42.8	1.0
	O	A:HOH108	2.3	40.4	1.0
	O	A:HOH111	2.4	24.5	1.0
	O	A:HOH104	2.5	41.5	1.0
	CG	A:ASP554	3.2	30.7	1.0
	OD2	A:ASP554	3.5	28.3	1.0
	OE2	A:GLU582	3.9	34.3	1.0
	CD2	A:HIS557	4.0	42.4	1.0
	ZN	A:ZN761	4.0	35.9	1.0
	NE2	A:HIS557	4.1	39.9	1.0
	NE2	A:HIS585	4.2	36.5	1.0
	CD2	A:HIS515	4.3	34.1	1.0
	OG1	A:THR623	4.3	40.2	1.0
	CD2	A:HIS553	4.4	36.3	1.0
	CD2	A:HIS585	4.4	41.5	1.0
	O	A:HOH101	4.4	33.4	1.0
	OD2	A:ASP664	4.4	43.2	1.0
	O	A:HIS553	4.4	32.4	1.0
	CB	A:ASP554	4.5	31.2	1.0
	NE2	A:HIS515	4.5	35.2	1.0
	O	A:THR623	4.6	28.3	1.0
	O	A:HOH106	4.8	49.9	1.0
	NE2	A:HIS553	4.8	33.9	1.0
	CD	A:GLU582	4.8	37.6	1.0
	O	A:HOH60	4.8	46.4	1.0
	CA	A:ASP554	4.8	33.8	1.0
	CG	A:GLU582	4.8	36.5	1.0
	CB	A:THR623	4.8	38.6	1.0

Reference:

N.Hofgen, H.Stange, R.Schindler, H.J.Lankau, C.Grunwald, B.Langen, U.Egerland, P.Tremmel, M.N.Pangalos, K.L.Marquis, T.Hage, B.L.Harrison, M.S.Malamas, N.J.Brandon, T.Kronbach. Discovery of Imidazo[1,5-A]Pyrido[3,2-E]Pyrazines As A New Class of Phosphodiesterase 10A Inhibitiors. J.Med.Chem. V. 53 4399 2010.
ISSN: ISSN 0022-2623
PubMed: 20450197
DOI: 10.1021/JM1002793

Page generated: Wed Aug 14 18:41:22 2024

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