Chlorine in PDB 8f1c: Voltage-Gated Potassium Channel KV3.1 with Novel Positive Modulator (9M)-9-{5-Chloro-6-[(3,3-Dimethyl-2,3-Dihydro-1-Benzofuran-4-Yl)Oxy]- 4-Methylpyridin-3-Yl}-2-Methyl-7,9-Dihydro-8H-Purin-8-One (Compound 4)

The structure of Voltage-Gated Potassium Channel KV3.1 with Novel Positive Modulator (9M)-9-{5-Chloro-6-[(3,3-Dimethyl-2,3-Dihydro-1-Benzofuran-4-Yl)Oxy]- 4-Methylpyridin-3-Yl}-2-Methyl-7,9-Dihydro-8H-Purin-8-One (Compound 4) also contains other interesting chemical elements:

Potassium	(K)	4 atoms
Zinc	(Zn)	4 atoms

The binding sites of Chlorine atom in the Voltage-Gated Potassium Channel KV3.1 with Novel Positive Modulator (9M)-9-{5-Chloro-6-[(3,3-Dimethyl-2,3-Dihydro-1-Benzofuran-4-Yl)Oxy]- 4-Methylpyridin-3-Yl}-2-Methyl-7,9-Dihydro-8H-Purin-8-One (Compound 4) (pdb code 8f1c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Voltage-Gated Potassium Channel KV3.1 with Novel Positive Modulator (9M)-9-{5-Chloro-6-[(3,3-Dimethyl-2,3-Dihydro-1-Benzofuran-4-Yl)Oxy]- 4-Methylpyridin-3-Yl}-2-Methyl-7,9-Dihydro-8H-Purin-8-One (Compound 4), PDB code: 8f1c:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Voltage-Gated Potassium Channel KV3.1 with Novel Positive Modulator (9M)-9-{5-Chloro-6-[(3,3-Dimethyl-2,3-Dihydro-1-Benzofuran-4-Yl)Oxy]- 4-Methylpyridin-3-Yl}-2-Methyl-7,9-Dihydro-8H-Purin-8-One (Compound 4)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Voltage-Gated Potassium Channel KV3.1 with Novel Positive Modulator (9M)-9-{5-Chloro-6-[(3,3-Dimethyl-2,3-Dihydro-1-Benzofuran-4-Yl)Oxy]- 4-Methylpyridin-3-Yl}-2-Methyl-7,9-Dihydro-8H-Purin-8-One (Compound 4) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:48.9 occ:1.00 CL8 A:X9T602 0.0 48.9 1.0 C7 A:X9T602 1.7 18.0 1.0 C6 A:X9T602 2.7 11.6 1.0 H1_1 A:X9T602 2.7 22.4 1.0 C2 A:X9T602 2.8 12.4 1.0 H27 A:POV603 2.9 49.0 1.0 O9 A:X9T602 2.9 24.9 1.0 C1 A:X9T602 3.1 18.6 1.0 H316 A:POV603 3.2 49.6 1.0 H1_2 A:X9T602 3.3 22.3 1.0 H28A A:POV603 3.5 48.0 1.0 H202 A:X9T602 3.5 20.6 1.0 C27 A:POV603 3.7 47.4 1.0 H31G A:POV603 3.8 50.1 1.0 HG11 D:VAL312 3.9 24.5 1.0 C28 A:POV603 3.9 46.7 1.0 C316 A:POV603 3.9 51.6 1.0 N5 A:X9T602 4.0 9.3 1.0 C29 A:POV603 4.0 46.2 1.0 H29 A:POV603 4.0 49.7 1.0 C3 A:X9T602 4.0 9.4 1.0 H1_3 A:X9T602 4.1 21.6 1.0 H25 A:POV603 4.2 47.9 1.0 H26A A:POV603 4.2 45.6 1.0 H315 A:POV603 4.2 49.6 1.0 C10 A:X9T602 4.2 18.6 1.0 H193 A:X9T602 4.3 23.1 1.0 H27A A:POV603 4.4 49.7 1.0 C26 A:POV603 4.4 41.8 1.0 C4 A:X9T602 4.5 8.5 1.0 HG12 D:VAL312 4.5 23.7 1.0 C20 A:X9T602 4.5 14.3 1.0 C210 A:POV603 4.6 46.8 1.0 CG1 D:VAL312 4.6 18.6 1.0 C315 A:POV603 4.6 51.5 1.0 H21A A:POV603 4.7 47.0 1.0 H31H A:POV603 4.7 49.6 1.0 C25 A:POV603 4.8 44.4 1.0 H28 A:POV603 4.8 49.3 1.0 H314 A:POV603 4.9 49.5 1.0 H203 A:X9T602 5.0 21.2 1.0 H210 A:POV603 5.0 49.9 1.0

Chlorine binding site 2 out of 4 in the Voltage-Gated Potassium Channel KV3.1 with Novel Positive Modulator (9M)-9-{5-Chloro-6-[(3,3-Dimethyl-2,3-Dihydro-1-Benzofuran-4-Yl)Oxy]- 4-Methylpyridin-3-Yl}-2-Methyl-7,9-Dihydro-8H-Purin-8-One (Compound 4)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Voltage-Gated Potassium Channel KV3.1 with Novel Positive Modulator (9M)-9-{5-Chloro-6-[(3,3-Dimethyl-2,3-Dihydro-1-Benzofuran-4-Yl)Oxy]- 4-Methylpyridin-3-Yl}-2-Methyl-7,9-Dihydro-8H-Purin-8-One (Compound 4) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:48.9 occ:1.00 CL8 B:X9T602 0.0 48.9 1.0 C7 B:X9T602 1.7 18.0 1.0 C6 B:X9T602 2.7 11.6 1.0 H1_1 B:X9T602 2.7 22.4 1.0 C2 B:X9T602 2.8 12.4 1.0 H27 B:POV603 2.9 49.0 1.0 O9 B:X9T602 2.9 24.9 1.0 C1 B:X9T602 3.1 18.6 1.0 H316 B:POV603 3.2 49.6 1.0 H1_2 B:X9T602 3.3 22.3 1.0 H28A B:POV603 3.5 48.0 1.0 H202 B:X9T602 3.5 20.6 1.0 C27 B:POV603 3.7 47.4 1.0 H31G B:POV603 3.8 50.1 1.0 C28 B:POV603 3.9 46.7 1.0 HG11 A:VAL312 3.9 24.5 1.0 C316 B:POV603 3.9 51.6 1.0 N5 B:X9T602 4.0 9.3 1.0 C29 B:POV603 4.0 46.2 1.0 H29 B:POV603 4.0 49.7 1.0 C3 B:X9T602 4.0 9.4 1.0 H1_3 B:X9T602 4.1 21.6 1.0 H25 B:POV603 4.2 47.9 1.0 H26A B:POV603 4.2 45.6 1.0 H315 B:POV603 4.2 49.6 1.0 C10 B:X9T602 4.2 18.6 1.0 H193 B:X9T602 4.3 23.1 1.0 H27A B:POV603 4.4 49.7 1.0 C26 B:POV603 4.4 41.8 1.0 C4 B:X9T602 4.5 8.5 1.0 HG12 A:VAL312 4.5 23.7 1.0 C20 B:X9T602 4.5 14.3 1.0 C210 B:POV603 4.6 46.8 1.0 C315 B:POV603 4.6 51.5 1.0 CG1 A:VAL312 4.6 18.6 1.0 H21A B:POV603 4.7 47.0 1.0 H31H B:POV603 4.7 49.6 1.0 C25 B:POV603 4.8 44.4 1.0 H28 B:POV603 4.8 49.3 1.0 H314 B:POV603 4.9 49.5 1.0 H203 B:X9T602 5.0 21.2 1.0 H210 B:POV603 5.0 49.9 1.0

Chlorine binding site 3 out of 4 in the Voltage-Gated Potassium Channel KV3.1 with Novel Positive Modulator (9M)-9-{5-Chloro-6-[(3,3-Dimethyl-2,3-Dihydro-1-Benzofuran-4-Yl)Oxy]- 4-Methylpyridin-3-Yl}-2-Methyl-7,9-Dihydro-8H-Purin-8-One (Compound 4)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Voltage-Gated Potassium Channel KV3.1 with Novel Positive Modulator (9M)-9-{5-Chloro-6-[(3,3-Dimethyl-2,3-Dihydro-1-Benzofuran-4-Yl)Oxy]- 4-Methylpyridin-3-Yl}-2-Methyl-7,9-Dihydro-8H-Purin-8-One (Compound 4) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl602 b:48.9 occ:1.00 CL8 C:X9T602 0.0 48.9 1.0 C7 C:X9T602 1.7 18.0 1.0 C6 C:X9T602 2.7 11.6 1.0 H1_1 C:X9T602 2.7 22.4 1.0 C2 C:X9T602 2.8 12.4 1.0 H27 C:POV603 2.9 49.0 1.0 O9 C:X9T602 2.9 24.9 1.0 C1 C:X9T602 3.1 18.6 1.0 H316 C:POV603 3.2 49.6 1.0 H1_2 C:X9T602 3.3 22.3 1.0 H28A C:POV603 3.5 48.0 1.0 H202 C:X9T602 3.5 20.6 1.0 C27 C:POV603 3.7 47.4 1.0 H31G C:POV603 3.8 50.1 1.0 C28 C:POV603 3.9 46.7 1.0 HG11 B:VAL312 3.9 24.5 1.0 C316 C:POV603 3.9 51.6 1.0 N5 C:X9T602 4.0 9.3 1.0 C29 C:POV603 4.0 46.2 1.0 H29 C:POV603 4.0 49.7 1.0 C3 C:X9T602 4.0 9.4 1.0 H1_3 C:X9T602 4.1 21.6 1.0 H25 C:POV603 4.2 47.9 1.0 H26A C:POV603 4.2 45.6 1.0 H315 C:POV603 4.2 49.6 1.0 C10 C:X9T602 4.2 18.6 1.0 H193 C:X9T602 4.3 23.1 1.0 H27A C:POV603 4.4 49.7 1.0 C26 C:POV603 4.4 41.8 1.0 C4 C:X9T602 4.5 8.5 1.0 HG12 B:VAL312 4.5 23.7 1.0 C20 C:X9T602 4.6 14.3 1.0 C210 C:POV603 4.6 46.8 1.0 CG1 B:VAL312 4.6 18.6 1.0 C315 C:POV603 4.6 51.5 1.0 H21A C:POV603 4.7 47.0 1.0 H31H C:POV603 4.7 49.6 1.0 C25 C:POV603 4.8 44.4 1.0 H28 C:POV603 4.8 49.3 1.0 H314 C:POV603 4.9 49.5 1.0 H203 C:X9T602 5.0 21.2 1.0 H210 C:POV603 5.0 49.9 1.0

Chlorine binding site 4 out of 4 in the Voltage-Gated Potassium Channel KV3.1 with Novel Positive Modulator (9M)-9-{5-Chloro-6-[(3,3-Dimethyl-2,3-Dihydro-1-Benzofuran-4-Yl)Oxy]- 4-Methylpyridin-3-Yl}-2-Methyl-7,9-Dihydro-8H-Purin-8-One (Compound 4)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Voltage-Gated Potassium Channel KV3.1 with Novel Positive Modulator (9M)-9-{5-Chloro-6-[(3,3-Dimethyl-2,3-Dihydro-1-Benzofuran-4-Yl)Oxy]- 4-Methylpyridin-3-Yl}-2-Methyl-7,9-Dihydro-8H-Purin-8-One (Compound 4) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl602 b:48.9 occ:1.00 CL8 D:X9T602 0.0 48.9 1.0 C7 D:X9T602 1.7 18.0 1.0 C6 D:X9T602 2.7 11.6 1.0 H1_1 D:X9T602 2.7 22.4 1.0 C2 D:X9T602 2.8 12.4 1.0 H27 D:POV603 2.9 49.0 1.0 O9 D:X9T602 2.9 24.9 1.0 C1 D:X9T602 3.1 18.6 1.0 H316 D:POV603 3.2 49.6 1.0 H1_2 D:X9T602 3.3 22.3 1.0 H28A D:POV603 3.5 48.0 1.0 H202 D:X9T602 3.5 20.6 1.0 C27 D:POV603 3.7 47.4 1.0 H31G D:POV603 3.8 50.1 1.0 C28 D:POV603 3.9 46.7 1.0 HG11 C:VAL312 3.9 24.5 1.0 C316 D:POV603 3.9 51.6 1.0 N5 D:X9T602 4.0 9.3 1.0 C29 D:POV603 4.0 46.2 1.0 H29 D:POV603 4.0 49.7 1.0 C3 D:X9T602 4.0 9.4 1.0 H1_3 D:X9T602 4.1 21.6 1.0 H25 D:POV603 4.2 47.9 1.0 H26A D:POV603 4.2 45.6 1.0 H315 D:POV603 4.2 49.6 1.0 C10 D:X9T602 4.2 18.6 1.0 H193 D:X9T602 4.3 23.1 1.0 H27A D:POV603 4.4 49.7 1.0 C26 D:POV603 4.4 41.8 1.0 C4 D:X9T602 4.5 8.5 1.0 HG12 C:VAL312 4.5 23.7 1.0 C20 D:X9T602 4.6 14.3 1.0 C210 D:POV603 4.6 46.8 1.0 C315 D:POV603 4.6 51.5 1.0 CG1 C:VAL312 4.6 18.6 1.0 H21A D:POV603 4.7 47.0 1.0 H31H D:POV603 4.7 49.6 1.0 C25 D:POV603 4.8 44.4 1.0 H28 D:POV603 4.8 49.3 1.0 H314 D:POV603 4.9 49.5 1.0 H203 D:X9T602 5.0 21.2 1.0 H210 D:POV603 5.0 49.9 1.0

Y.T.Chen, M.R.Hong, X.J.Zhang, J.Kostas, Y.Li, R.L.Kraus, V.P.Santarelli, D.Wang, Y.Gomez-Llorente, A.Brooun, C.Strickland, S.M.Soisson, D.J.Klein, A.T.Ginnetti, M.J.Marino, S.J.Stachel, A.Ishchenko. Identification and Structural and Biophysical Characterization of A Positive Modulator of Human KV3.1 Channels. Proc.Natl.Acad.Sci.Usa V. 120 29120 2023.
ISSN: ESSN 1091-6490
PubMed: 37812700
DOI: 10.1073/PNAS.2220029120