Magnesium in PDB 4npw: Crystal Structure of Human PDE1B Bound to Inhibitor 19A (7,8- Dimethoxy-N-[(2S)-1-(3-Methyl-1H-Pyrazol-5-Yl)Propan-2-Yl]Quinazolin- 4-Amine)

Enzymatic activity of Crystal Structure of Human PDE1B Bound to Inhibitor 19A (7,8- Dimethoxy-N-[(2S)-1-(3-Methyl-1H-Pyrazol-5-Yl)Propan-2-Yl]Quinazolin- 4-Amine)

All present enzymatic activity of Crystal Structure of Human PDE1B Bound to Inhibitor 19A (7,8- Dimethoxy-N-[(2S)-1-(3-Methyl-1H-Pyrazol-5-Yl)Propan-2-Yl]Quinazolin- 4-Amine):
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human PDE1B Bound to Inhibitor 19A (7,8- Dimethoxy-N-[(2S)-1-(3-Methyl-1H-Pyrazol-5-Yl)Propan-2-Yl]Quinazolin- 4-Amine), PDB code: 4npw was solved by J.Pandit, A.Evdomikov, M.Mansour, S.Simons, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	27.82 / 1.90
*Space group*	P 4₃ 2₁ 2
*Cell size a, b, c (Å), α, β, γ (°)*	88.782, 88.782, 134.806, 90.00, 90.00, 90.00
*R / R_free (%)*	19 / 20.9

Other elements in 4npw:

The structure of Crystal Structure of Human PDE1B Bound to Inhibitor 19A (7,8- Dimethoxy-N-[(2S)-1-(3-Methyl-1H-Pyrazol-5-Yl)Propan-2-Yl]Quinazolin- 4-Amine) also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Human PDE1B Bound to Inhibitor 19A (7,8- Dimethoxy-N-[(2S)-1-(3-Methyl-1H-Pyrazol-5-Yl)Propan-2-Yl]Quinazolin- 4-Amine) (pdb code 4npw). 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 Human PDE1B Bound to Inhibitor 19A (7,8- Dimethoxy-N-[(2S)-1-(3-Methyl-1H-Pyrazol-5-Yl)Propan-2-Yl]Quinazolin- 4-Amine), PDB code: 4npw:

Magnesium binding site 1 out of 1 in 4npw

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Magnesium Binding Sites List in 4npw

Magnesium binding site 1 out of 1 in the Crystal Structure of Human PDE1B Bound to Inhibitor 19A (7,8- Dimethoxy-N-[(2S)-1-(3-Methyl-1H-Pyrazol-5-Yl)Propan-2-Yl]Quinazolin- 4-Amine)

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 Human PDE1B Bound to Inhibitor 19A (7,8- Dimethoxy-N-[(2S)-1-(3-Methyl-1H-Pyrazol-5-Yl)Propan-2-Yl]Quinazolin- 4-Amine) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Mg1002 b:19.2 occ:1.00	O	A:HOH1112	2.0	18.3	1.0
	OD1	A:ASP264	2.0	17.9	1.0
	O	A:HOH1115	2.1	18.9	1.0
	O	A:HOH1111	2.1	18.4	1.0
	O	A:HOH1114	2.1	17.7	1.0
	O	A:HOH1113	2.2	19.4	1.0
	CG	A:ASP264	3.1	20.7	1.0
	OD2	A:ASP264	3.4	19.1	1.0
	ZN	A:ZN1001	3.9	24.1	1.0
	O	A:HOH1116	4.0	22.2	1.0
	NE2	A:HIS296	4.1	18.4	1.0
	OG1	A:THR334	4.1	20.1	1.0
	O	A:HIS263	4.2	18.6	1.0
	OE2	A:GLU293	4.2	24.2	1.0
	CD2	A:HIS263	4.2	18.7	1.0
	O	A:HOH1101	4.4	22.7	1.0
	CD2	A:HIS296	4.4	19.0	1.0
	OD2	A:ASP370	4.4	26.0	1.0
	CB	A:ASP264	4.4	16.6	1.0
	O	A:HOH1144	4.4	40.4	1.0
	CD2	A:HIS267	4.5	21.8	1.0
	NE2	A:HIS223	4.6	22.7	1.0
	O	A:THR334	4.7	21.1	1.0
	NE2	A:HIS263	4.7	18.2	1.0
	CB	A:THR334	4.8	20.6	1.0
	NE2	A:HIS267	4.8	21.4	1.0
	CA	A:ASP264	4.8	16.3	1.0
	CG	A:GLU293	4.8	19.2	1.0
	CD2	A:HIS223	4.9	22.5	1.0
	CD	A:GLU293	4.9	30.9	1.0
	O	A:HOH1312	4.9	44.4	1.0
	C	A:HIS263	5.0	20.4	1.0

Reference:

J.M.Humphrey, E.X.Yang, C.W.Am Ende, E.P.Arnold, J.L.Head, S.Jenkinsonb, L.A.Lebel, S.Liras, J.Pandit, B.Samas, F.Vajdos, S.P.Simons, A.Evdokimova, M.Mansour, F.S.Menniti. Small-Molecule Phosphodiesterase Probes: Discovery of Potent and Selective Cns-Penetrable Quinazoline Inhibitors of PDE1 Medchemcomm 2014.
ISSN: ESSN 2040-2511
DOI: 10.1039/C4MD00113C

Page generated: Mon Aug 19 23:44:43 2024

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