Chlorine in PDB 7q8y: Crystal Structure of TTBK2 in Complex with VNG2.73 (Compound 42)

All present enzymatic activity of Crystal Structure of TTBK2 in Complex with VNG2.73 (Compound 42):
2.7.11.1;

The structure of Crystal Structure of TTBK2 in Complex with VNG2.73 (Compound 42), PDB code: 7q8y was solved by A.Chaikuad, V.Nozal, A.Martinez, S.Knapp, Structural Genomics Consortium(Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.36 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.861, 114.745, 120.55, 90, 90, 90
R / Rfree (%)	17.8 / 20.5

The binding sites of Chlorine atom in the Crystal Structure of TTBK2 in Complex with VNG2.73 (Compound 42) (pdb code 7q8y). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of TTBK2 in Complex with VNG2.73 (Compound 42), PDB code: 7q8y:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of TTBK2 in Complex with VNG2.73 (Compound 42)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of TTBK2 in Complex with VNG2.73 (Compound 42) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:46.2 occ:0.65 CL A:9IV303 0.0 46.2 0.7 C A:9IV303 1.7 31.6 0.7 C4 A:9IV303 1.8 26.2 0.3 C5 A:9IV303 2.4 25.7 0.3 O A:9IV303 2.5 24.1 0.3 C1 A:9IV303 2.7 29.7 0.7 C5 A:9IV303 2.7 29.4 0.7 O A:HOH443 2.8 53.8 1.0 C3 A:9IV303 2.9 25.7 0.3 O A:9IV303 3.0 25.7 0.7 C6 A:9IV303 3.4 22.0 0.3 C6 A:9IV303 3.6 23.3 0.7 C17 A:9IV303 3.6 21.3 0.3 C17 A:9IV303 3.7 22.8 0.7 C A:9IV303 3.8 28.1 0.3 O A:HOH530 3.9 41.5 1.0 C2 A:9IV303 4.0 28.4 0.7 C4 A:9IV303 4.0 28.5 0.7 C2 A:9IV303 4.1 26.6 0.3 O A:GLY29 4.4 43.7 1.0 C1 A:9IV303 4.5 26.4 0.3 C7 A:9IV303 4.5 20.6 0.3 C3 A:9IV303 4.5 26.6 0.7 O A:HOH640 4.5 42.6 1.0 N A:GLY29 4.6 23.8 1.0 C7 A:9IV303 4.6 22.1 0.7 C A:GLY29 4.7 35.5 1.0 C16 A:9IV303 4.8 20.7 0.7 N A:GLY30 4.8 40.3 1.0 C16 A:9IV303 4.8 19.9 0.3 CA A:GLY30 4.8 42.8 1.0 CA A:GLY28 4.9 17.3 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of TTBK2 in Complex with VNG2.73 (Compound 42)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of TTBK2 in Complex with VNG2.73 (Compound 42) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:32.2 occ:0.35 CL A:9IV303 0.0 32.2 0.3 C A:9IV303 1.7 28.1 0.3 C4 A:9IV303 1.8 28.5 0.7 C5 A:9IV303 2.4 29.4 0.7 O A:9IV303 2.5 25.7 0.7 C1 A:9IV303 2.7 26.4 0.3 C5 A:9IV303 2.7 25.7 0.3 OD2 A:ASP103 2.9 22.6 1.0 O A:9IV303 2.9 24.1 0.3 C6 A:9IV303 3.0 23.3 0.7 C3 A:9IV303 3.0 26.6 0.7 C6 A:9IV303 3.1 22.0 0.3 CB A:ASN100 3.5 19.0 1.0 C7 A:9IV303 3.6 22.1 0.7 C17 A:9IV303 3.6 22.8 0.7 C7 A:9IV303 3.7 20.6 0.3 C17 A:9IV303 3.7 21.3 0.3 CG A:ASN100 3.8 19.8 1.0 C A:9IV303 3.8 31.6 0.7 CG A:ASP103 3.8 19.6 1.0 O A:HOH640 3.8 42.6 1.0 ND2 A:ASN100 3.9 19.6 1.0 C2 A:9IV303 4.0 26.6 0.3 C4 A:9IV303 4.0 26.2 0.3 OD1 A:ASP103 4.1 23.2 1.0 C2 A:9IV303 4.2 28.4 0.7 O A:HOH529 4.2 26.1 1.0 OD1 A:ASN100 4.3 19.3 1.0 O A:HOH664 4.4 27.0 1.0 C1 A:9IV303 4.5 29.7 0.7 C3 A:9IV303 4.5 25.7 0.3 C8 A:9IV303 4.6 19.9 0.3 C8 A:9IV303 4.7 21.0 0.7 C16 A:9IV303 4.7 19.9 0.3 C16 A:9IV303 4.7 20.7 0.7 CA A:ASN100 5.0 17.4 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of TTBK2 in Complex with VNG2.73 (Compound 42)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of TTBK2 in Complex with VNG2.73 (Compound 42) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:67.2 occ:1.00 CL B:9IV303 0.0 67.2 1.0 C B:9IV303 1.7 51.1 1.0 C1 B:9IV303 2.7 51.9 1.0 C5 B:9IV303 2.7 48.3 1.0 O B:9IV303 3.0 41.5 1.0 CB B:PHE32 3.1 40.5 1.0 C6 B:9IV303 3.3 33.8 1.0 C7 B:9IV303 3.4 32.1 1.0 C2 B:9IV303 4.0 49.2 1.0 C4 B:9IV303 4.0 48.1 1.0 O B:GLY29 4.0 40.4 1.0 C17 B:9IV303 4.2 31.5 1.0 C8 B:9IV303 4.3 31.2 1.0 C3 B:9IV303 4.5 47.7 1.0 CA B:PHE32 4.5 36.8 1.0 CA B:GLY28 4.6 20.2 1.0 N B:GLY29 4.7 27.2 1.0 N B:PHE32 4.9 39.9 1.0

V.Nozal, L.Martinez-Gonzalez, M.Gomez-Almeria, C.Gonzalo-Consuegra, P.Santana, A.Chaikuad, E.Perez-Cuevas, S.Knapp, D.Lietha, D.Ramirez, S.Petralla, B.Monti, C.Gil, A.Martin-Requero, V.Palomo, E.De Lago, A.Martinez. Tdp-43 Modulation By Tau-Tubulin Kinase 1 Inhibitors: A New Avenue For Future Amyotrophic Lateral Sclerosis Therapy. J.Med.Chem. V. 65 1585 2022.
ISSN: ISSN 0022-2623
PubMed: 34978799
DOI: 10.1021/ACS.JMEDCHEM.1C01942