Bromine in PDB 4ia0: Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors

Enzymatic activity of Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors

All present enzymatic activity of Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors:
3.1.4.35;

Protein crystallography data

The structure of Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors, PDB code: 4ia0 was solved by J.Ren, T.Chen, Y.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	36.20 / 2.17
*Space group*	P 3₁ 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	74.430, 74.430, 131.260, 90.00, 90.00, 120.00
*R / R_free (%)*	21.4 / 25.3

Other elements in 4ia0:

The structure of Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Zinc	(Zn)	1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors (pdb code 4ia0). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors, PDB code: 4ia0:

Bromine binding site 1 out of 1 in 4ia0

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Bromine Binding Sites List in 4ia0

Bromine binding site 1 out of 1 in the Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors

Mono view

Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Br901 b:57.3 occ:1.00	BR	A:5BB901	0.0	57.3	1.0
	CBC	A:5BB901	1.9	39.4	1.0
	CBF	A:5BB901	2.9	40.0	1.0
	CBB	A:5BB901	3.0	42.6	1.0
	OAD	A:5BB901	3.1	36.6	1.0
	O	A:HOH1020	3.2	39.5	1.0
	CAR	A:5BB901	3.3	40.7	1.0
	OH	A:TYR612	3.6	32.6	1.0
	CE2	A:PHE820	4.2	41.7	1.0
	NAX	A:5BB901	4.2	41.2	1.0
	NAW	A:5BB901	4.2	43.0	1.0
	CZ	A:TYR612	4.2	31.8	1.0
	O	A:HOH1005	4.3	36.3	1.0
	CAQ	A:5BB901	4.3	43.1	1.0
	O	A:HOH1012	4.3	31.1	1.0
	CZ	A:PHE820	4.4	37.6	1.0
	CG2	A:VAL782	4.5	32.2	1.0
	CD2	A:LEU765	4.6	29.9	1.0
	CBE	A:5BB901	4.7	42.0	1.0
	O	A:LEU765	4.7	29.2	1.0
	CE2	A:TYR612	4.8	28.4	1.0
	CB	A:ALA767	4.8	29.3	1.0
	CE1	A:TYR612	4.8	32.8	1.0
	CA	A:LEU765	4.9	31.5	1.0

Reference:

X.Gong, G.Wang, J.Ren, Z.Liu, Z.Wang, T.Chen, X.Yang, X.Jiang, J.Shen, H.Jiang, H.A.Aisa, Y.Xu, J.Li. Exploration of the 5-Bromopyrimidin-4(3H)-Ones As Potent Inhibitors of PDE5. Bioorg.Med.Chem.Lett. V. 23 4944 2013.
ISSN: ISSN 0960-894X
PubMed: 23867165
DOI: 10.1016/J.BMCL.2013.06.062

Page generated: Wed Jul 10 21:37:33 2024

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