Magnesium in PDB 4xuc: Synthesis and Evaluation of Heterocyclic Catechol Mimics As Inhibitors of Catechol-O-Methyltransferase (Comt): Structure with CMPD18 (1- (Biphenyl-3-Yl)-3-Hydroxypyridin-4(1H)-One)

Enzymatic activity of Synthesis and Evaluation of Heterocyclic Catechol Mimics As Inhibitors of Catechol-O-Methyltransferase (Comt): Structure with CMPD18 (1- (Biphenyl-3-Yl)-3-Hydroxypyridin-4(1H)-One)

All present enzymatic activity of Synthesis and Evaluation of Heterocyclic Catechol Mimics As Inhibitors of Catechol-O-Methyltransferase (Comt): Structure with CMPD18 (1- (Biphenyl-3-Yl)-3-Hydroxypyridin-4(1H)-One):
2.1.1.6;

Protein crystallography data

The structure of Synthesis and Evaluation of Heterocyclic Catechol Mimics As Inhibitors of Catechol-O-Methyltransferase (Comt): Structure with CMPD18 (1- (Biphenyl-3-Yl)-3-Hydroxypyridin-4(1H)-One), PDB code: 4xuc was solved by T.Allison, S.Wolkenberg, J.M.Sanders, S.M.Soisson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	49.45 / 1.80
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	43.741, 57.201, 98.182, 90.00, 90.00, 90.00
*R / R_free (%)*	17.4 / 21.6

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Synthesis and Evaluation of Heterocyclic Catechol Mimics As Inhibitors of Catechol-O-Methyltransferase (Comt): Structure with CMPD18 (1- (Biphenyl-3-Yl)-3-Hydroxypyridin-4(1H)-One) (pdb code 4xuc). 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 Synthesis and Evaluation of Heterocyclic Catechol Mimics As Inhibitors of Catechol-O-Methyltransferase (Comt): Structure with CMPD18 (1- (Biphenyl-3-Yl)-3-Hydroxypyridin-4(1H)-One), PDB code: 4xuc:

Magnesium binding site 1 out of 1 in 4xuc

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Magnesium Binding Sites List in 4xuc

Magnesium binding site 1 out of 1 in the Synthesis and Evaluation of Heterocyclic Catechol Mimics As Inhibitors of Catechol-O-Methyltransferase (Comt): Structure with CMPD18 (1- (Biphenyl-3-Yl)-3-Hydroxypyridin-4(1H)-One)

Mono view

Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Synthesis and Evaluation of Heterocyclic Catechol Mimics As Inhibitors of Catechol-O-Methyltransferase (Comt): Structure with CMPD18 (1- (Biphenyl-3-Yl)-3-Hydroxypyridin-4(1H)-One) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Mg302 b:13.3 occ:1.00	OD2	A:ASP219	2.0	14.2	1.0
	OD1	A:ASP191	2.0	12.2	1.0
	O	A:HOH508	2.1	14.3	1.0
	O	A:43G301	2.2	15.5	1.0
	OD1	A:ASN220	2.2	12.2	1.0
	O5	A:43G301	2.2	14.0	1.0
	C4	A:43G301	2.9	15.0	1.0
	C	A:43G301	2.9	14.9	1.0
	CG	A:ASP191	3.0	13.4	1.0
	CG	A:ASP219	3.1	13.8	1.0
	CG	A:ASN220	3.1	14.3	1.0
	OD2	A:ASP191	3.2	13.7	1.0
	ND2	A:ASN220	3.5	12.2	1.0
	CB	A:ASP219	3.7	13.4	1.0
	NZ	A:LYS194	3.7	12.6	1.0
	CE	A:SAM303	4.0	19.5	1.0
	OD1	A:ASP219	4.1	15.0	1.0
	C3	A:43G301	4.2	15.5	1.0
	C1	A:43G301	4.3	15.1	1.0
	OE2	A:GLU249	4.3	15.7	1.0
	O	A:MET90	4.3	16.1	1.0
	CB	A:ASP191	4.3	11.8	1.0
	CB	A:ASN220	4.5	13.5	1.0
	NZ	A:LYS96	4.5	14.4	1.0
	CE	A:LYS194	4.5	12.1	1.0
	OE1	A:GLU249	4.7	14.2	1.0
	O	A:ASP191	4.8	14.0	1.0
	CA	A:ASP191	4.8	12.5	1.0
	CD	A:GLU249	4.9	14.3	1.0
	CA	A:ASP219	5.0	13.7	1.0
	C	A:ASP219	5.0	13.8	1.0

Reference:

S.T.Harrison, M.S.Poslusney, J.J.Mulhearn, Z.Zhao, N.R.Kett, J.W.Schubert, J.Y.Melamed, T.J.Allison, S.B.Patel, J.M.Sanders, S.Sharma, R.F.Smith, D.L.Hall, R.G.Robinson, N.A.Sachs, P.H.Hutson, S.E.Wolkenberg, J.C.Barrow. Synthesis and Evaluation of Heterocyclic Catechol Mimics As Inhibitors of Catechol-O-Methyltransferase (Comt). Acs Med.Chem.Lett. V. 6 318 2015.
ISSN: ISSN 1948-5875
PubMed: 25815153
DOI: 10.1021/ML500502D

Page generated: Tue Aug 20 16:00:31 2024

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