Chlorine in PDB 5k7k: Design and Optimization of Biaryl Ether Aryl Sulfonamides As Selective Inhibitors of NAV1.7: Discovery of Clinical Candidate Pf-05089771

Enzymatic activity of Design and Optimization of Biaryl Ether Aryl Sulfonamides As Selective Inhibitors of NAV1.7: Discovery of Clinical Candidate Pf-05089771

All present enzymatic activity of Design and Optimization of Biaryl Ether Aryl Sulfonamides As Selective Inhibitors of NAV1.7: Discovery of Clinical Candidate Pf-05089771:
1.14.13.80;

Protein crystallography data

The structure of Design and Optimization of Biaryl Ether Aryl Sulfonamides As Selective Inhibitors of NAV1.7: Discovery of Clinical Candidate Pf-05089771, PDB code: 5k7k was solved by N.Swain, J.Chrencik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	17.33 / 2.30
*Space group*	H 3
*Cell size a, b, c (Å), α, β, γ (°)*	91.690, 91.690, 169.880, 90.00, 90.00, 120.00
*R / R_free (%)*	22.4 / 27.2

Other elements in 5k7k:

The structure of Design and Optimization of Biaryl Ether Aryl Sulfonamides As Selective Inhibitors of NAV1.7: Discovery of Clinical Candidate Pf-05089771 also contains other interesting chemical elements:

Iron

(Fe)

1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Design and Optimization of Biaryl Ether Aryl Sulfonamides As Selective Inhibitors of NAV1.7: Discovery of Clinical Candidate Pf-05089771 (pdb code 5k7k). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Design and Optimization of Biaryl Ether Aryl Sulfonamides As Selective Inhibitors of NAV1.7: Discovery of Clinical Candidate Pf-05089771, PDB code: 5k7k:

Chlorine binding site 1 out of 1 in 5k7k

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Chlorine Binding Sites List in 5k7k

Chlorine binding site 1 out of 1 in the Design and Optimization of Biaryl Ether Aryl Sulfonamides As Selective Inhibitors of NAV1.7: Discovery of Clinical Candidate Pf-05089771

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Design and Optimization of Biaryl Ether Aryl Sulfonamides As Selective Inhibitors of NAV1.7: Discovery of Clinical Candidate Pf-05089771 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl502 b:68.2 occ:1.00	CL	A:6RJ502	0.0	68.2	1.0
	C22	A:6RJ502	1.7	74.0	1.0
	C23	A:6RJ502	2.7	74.0	1.0
	C21	A:6RJ502	2.7	74.3	1.0
	CD2	A:LEU366	3.4	46.6	1.0
	O	A:SER365	3.5	34.8	1.0
	CD2	A:PHE476	3.8	53.9	1.0
	CZ	A:PHE100	3.9	71.9	1.0
	CG	A:LEU366	3.9	43.4	1.0
	C24	A:6RJ502	4.0	73.1	1.0
	CD2	A:LEU362	4.0	38.6	1.0
	C20	A:6RJ502	4.0	77.7	1.0
	CE2	A:PHE100	4.4	73.2	1.0
	C19	A:6RJ502	4.4	80.5	1.0
	CB	A:PHE476	4.5	55.9	1.0
	CE1	A:PHE100	4.5	74.8	1.0
	C	A:SER365	4.6	39.8	1.0
	CG	A:PHE476	4.6	54.7	1.0
	CE2	A:PHE476	4.6	54.5	1.0
	CD1	A:LEU366	4.8	40.8	1.0
	CG	A:LEU362	4.9	34.7	1.0
	CD1	A:LEU362	5.0	34.6	1.0

Reference:

N.A.Swain, D.Batchelor, S.Beaudoin, B.M.Bechle, P.A.Bradley, A.D.Brown, B.Brown, K.J.Butcher, R.P.Butt, M.L.Chapman, S.Denton, D.Ellis, S.R.G.Galan, S.M.Gaulier, B.S.Greener, M.J.De Groot, M.S.Glossop, I.K.Gurrell, J.Hannam, M.S.Johnson, Z.Lin, C.J.Markworth, B.E.Marron, D.S.Millan, S.Nakagawa, A.Pike, D.Printzenhoff, D.J.Rawson, S.J.Ransley, S.M.Reister, K.Sasaki, R.I.Storer, P.A.Stupple, C.W.West. Discovery of Clinical Candidate 4-[2-(5-Amino-1H-Pyrazol-4-Yl) -4-Chlorophenoxy]-5-Chloro-2-Fluoro-N-1, 3-Thiazol-4-Ylbenzenesulfonamide (Pf-05089771): Design and Optimization of Diaryl Ether Aryl Sulfonamides As Selective Inhibitors of NAV1.7. J. Med. Chem. V. 60 7029 2017.
ISSN: ISSN 1520-4804
PubMed: 28682065
DOI: 10.1021/ACS.JMEDCHEM.7B00598

Page generated: Fri Jul 26 10:27:40 2024

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