Bromine in PDB 3zpu: Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors

Enzymatic activity of Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors

All present enzymatic activity of Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors:
3.4.23.16;

Protein crystallography data

The structure of Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors, PDB code: 3zpu was solved by A.Joshi, J.B.Veron, J.Unge, A.Rosenquist, H.Wallberg, B.Samuelsson, A.Hallberg, M.Larhed, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	27.74 / 1.80
*Space group*	P 2₁ 2₁ 2
*Cell size a, b, c (Å), α, β, γ (°)*	58.330, 86.120, 46.290, 90.00, 90.00, 90.00
*R / R_free (%)*	18.12 / 22.371

Other elements in 3zpu:

The structure of Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors (pdb code 3zpu). 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 Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors, PDB code: 3zpu:

Bromine binding site 1 out of 1 in 3zpu

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Bromine Binding Sites List in 3zpu

Bromine binding site 1 out of 1 in the Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors

Mono view

Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Br1202 b:51.1 occ:1.00	BR1	B:M8B1202	0.0	51.1	1.0
	C22	B:M8B1202	2.1	22.3	1.0
	C21	B:M8B1202	3.0	18.3	1.0
	C23	B:M8B1202	3.0	21.9	1.0
	O	B:HOH2087	3.4	14.8	1.0
	O	B:GLY148	3.9	8.9	1.0
	C	B:GLY148	3.9	9.1	1.0
	CA	B:GLY148	3.9	8.8	1.0
	CB	A:PRO81	4.0	13.2	1.0
	CZ	B:PHE153	4.2	27.5	1.0
	CG	A:PRO81	4.3	15.2	1.0
	C20	B:M8B1202	4.3	16.8	1.0
	C24	B:M8B1202	4.3	9.9	1.0
	N	B:GLY149	4.5	9.4	1.0
	O	B:GLY149	4.5	10.8	1.0
	CE1	B:PHE153	4.6	25.8	1.0
	O5	B:M8B1202	4.8	14.7	1.0
	N	B:GLY148	4.8	8.2	1.0
	C11	B:M8B1202	4.9	12.2	1.0
	O	A:HOH2043	4.9	31.4	1.0
	CE2	B:PHE153	4.9	28.3	1.0
	O	B:HOH2086	5.0	18.1	1.0

Reference:

A.Joshi, J.B.Veron, J.Unge, A.Rosenquist, H.Wallberg, B.Samuelsson, A.Hallberg, M.Larhed. Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising Hiv-1 Protease Inhibitors J.Med.Chem. V. 56 8999 2013.
ISSN: ISSN 0022-2623
PubMed: 24160253
DOI: 10.1021/JM400811D

Page generated: Wed Jul 10 20:42:35 2024

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