Bromine in PDB 7qpf: Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate

Enzymatic activity of Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate

All present enzymatic activity of Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate:
3.1.4.17;

Protein crystallography data

The structure of Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate, PDB code: 7qpf was solved by P.M.Leonard, M.Langgard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	19.84 / 1.70
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	48.8, 82.04, 156.24, 90, 90, 90
*R / R_free (%)*	21.1 / 26.8

Other elements in 7qpf:

The structure of Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Zinc	(Zn)	2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate (pdb code 7qpf). 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 Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate, PDB code: 7qpf:

Bromine binding site 1 out of 1 in 7qpf

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Bromine Binding Sites List in 7qpf

Bromine binding site 1 out of 1 in the Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate

Mono view

Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Br903 b:39.9 occ:0.60	BR1	A:EFJ903	0.0	39.9	0.6
	C6	A:EFJ903	1.9	41.6	1.0
	C7	A:EFJ903	2.9	42.3	1.0
	N1	A:EFJ903	2.9	41.4	1.0
	C5	A:EFJ903	3.2	48.4	1.0
	C8	A:EFJ903	3.4	44.6	1.0
	C4	A:EFJ903	3.5	43.8	1.0
	SD	A:MET703	3.6	39.0	1.0
	CZ	A:PHE686	4.0	34.3	1.0
	CD1	A:PHE719	4.0	37.0	1.0
	S1	A:EFJ903	4.0	49.4	1.0
	CE2	A:PHE686	4.0	36.8	1.0
	C16	A:EFJ903	4.0	44.7	1.0
	N4	A:EFJ903	4.1	43.9	1.0
	CE1	A:PHE719	4.1	39.3	1.0
	CE	A:MET703	4.1	31.5	1.0
	CG	A:PHE719	4.8	34.6	1.0
	C3	A:EFJ903	4.8	46.0	1.0
	CZ	A:PHE719	4.9	36.1	1.0
	O	A:HOH1276	4.9	48.5	1.0

Reference:

J.Kehler, J.P.Kilburn, M.Langgard, C.T.Christoffersen, A.Ritzen, M.Marigo, M.Jessing, C.Bundgaard, A.Puschl, K.Feigin, J.Nielsen. Discovery of Lu AF11167, A Phosphodiesterase 10A Inhibitor Clinical Candidate To Be Published.

Page generated: Thu Jul 11 04:26:14 2024

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