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Magnesium in PDB 4xud: Synthesis and Evaluation of Heterocyclic Catechol Mimics As Inhibitors of Catechol-O-Methyltransferase (Comt): Structure with CMPD32 ([1- (Biphenyl-3-Yl)-5-Hydroxy-4-Oxo-1,4-Dihydropyridin-3-Yl]Boronic Acid)

Enzymatic activity of Synthesis and Evaluation of Heterocyclic Catechol Mimics As Inhibitors of Catechol-O-Methyltransferase (Comt): Structure with CMPD32 ([1- (Biphenyl-3-Yl)-5-Hydroxy-4-Oxo-1,4-Dihydropyridin-3-Yl]Boronic Acid)

All present enzymatic activity of Synthesis and Evaluation of Heterocyclic Catechol Mimics As Inhibitors of Catechol-O-Methyltransferase (Comt): Structure with CMPD32 ([1- (Biphenyl-3-Yl)-5-Hydroxy-4-Oxo-1,4-Dihydropyridin-3-Yl]Boronic Acid):
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 CMPD32 ([1- (Biphenyl-3-Yl)-5-Hydroxy-4-Oxo-1,4-Dihydropyridin-3-Yl]Boronic Acid), PDB code: 4xud 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) 49.69 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 43.812, 57.631, 98.249, 90.00, 90.00, 90.00
R / Rfree (%) 16.8 / 24.1

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 CMPD32 ([1- (Biphenyl-3-Yl)-5-Hydroxy-4-Oxo-1,4-Dihydropyridin-3-Yl]Boronic Acid) (pdb code 4xud). 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 CMPD32 ([1- (Biphenyl-3-Yl)-5-Hydroxy-4-Oxo-1,4-Dihydropyridin-3-Yl]Boronic Acid), PDB code: 4xud:

Magnesium binding site 1 out of 1 in 4xud

Go back to Magnesium Binding Sites List in 4xud
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 CMPD32 ([1- (Biphenyl-3-Yl)-5-Hydroxy-4-Oxo-1,4-Dihydropyridin-3-Yl]Boronic Acid)


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 CMPD32 ([1- (Biphenyl-3-Yl)-5-Hydroxy-4-Oxo-1,4-Dihydropyridin-3-Yl]Boronic Acid) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg302

b:22.4
occ:1.00
 O A:HOH459 2.0 20.1 1.0
OD2 A:ASP219 2.1 20.7 1.0
O A:43H301 2.1 21.3 1.0
O5 A:43H301 2.2 21.5 1.0
OD1 A:ASP191 2.2 20.9 1.0
OD1 A:ASN220 2.3 22.0 1.0
C A:43H301 3.0 21.6 1.0
C4 A:43H301 3.0 21.5 1.0
CG A:ASP191 3.2 19.3 1.0
CG A:ASN220 3.2 20.6 1.0
CG A:ASP219 3.2 21.6 1.0
ND2 A:ASN220 3.3 19.8 1.0
OD2 A:ASP191 3.4 19.8 1.0
CB A:ASP219 3.8 19.7 1.0
CE A:SAM303 3.9 30.0 1.0
NZ A:LYS194 3.9 15.8 1.0
O A:MET90 4.1 24.1 1.0
OD1 A:ASP219 4.2 22.7 1.0
OE2 A:GLU249 4.3 12.6 1.0
C1 A:43H301 4.3 21.5 1.0
C3 A:43H301 4.3 21.6 1.0
NZ A:LYS96 4.3 20.6 1.0
CB A:ASP191 4.6 18.0 1.0
CB A:ASN220 4.6 20.5 1.0
OE1 A:GLU249 4.6 14.8 1.0
O12 A:43H301 4.8 23.4 1.0
CE A:LYS194 4.8 17.5 1.0
O A:ASP191 4.8 18.4 1.0
CD A:GLU249 4.9 15.6 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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