Chlorine in PDB 6hk3: Crystal Structure of Gsk-3B in Complex with Pyrazine Inhibitor C44

All present enzymatic activity of Crystal Structure of Gsk-3B in Complex with Pyrazine Inhibitor C44:
2.7.11.1; 2.7.11.26;

The structure of Crystal Structure of Gsk-3B in Complex with Pyrazine Inhibitor C44, PDB code: 6hk3 was solved by V.Piretti, B.Giabbai, N.Demitri, R.Di Martino, S.K.Tripathi, D.Gobbo, S.Decherchi, P.Storici, S.Girotto, A.Cavalli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.98 / 2.35
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	64.318, 67.117, 67.238, 79.84, 76.21, 89.63
R / Rfree (%)	20.4 / 23.4

The binding sites of Chlorine atom in the Crystal Structure of Gsk-3B in Complex with Pyrazine Inhibitor C44 (pdb code 6hk3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Gsk-3B in Complex with Pyrazine Inhibitor C44, PDB code: 6hk3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Gsk-3B in Complex with Pyrazine Inhibitor C44


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 Gsk-3B in Complex with Pyrazine Inhibitor C44 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:71.8 occ:1.00 NH2 A:ARG167 3.5 47.8 1.0 OE2 A:GLU366 3.6 73.1 1.0 SG A:CYS107 3.9 61.0 1.0 O A:ASN361 3.9 72.0 1.0 CD2 A:HIS106 4.0 50.8 1.0 NE2 A:HIS106 4.1 53.2 1.0 N A:CYS107 4.1 51.5 1.0 CD A:GLU366 4.2 64.1 1.0 CG A:HIS106 4.4 50.8 1.0 CE1 A:HIS106 4.5 49.8 1.0 ND2 A:ASN361 4.5 57.1 1.0 CZ A:ARG167 4.5 56.3 1.0 OE1 A:GLU366 4.5 63.0 1.0 CA A:HIS106 4.6 48.2 1.0 CB A:CYS107 4.6 54.8 1.0 ND1 A:HIS106 4.6 47.7 1.0 CG2 A:THR363 4.6 61.9 1.0 CG A:ASN361 4.9 47.9 1.0 C A:HIS106 4.9 50.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Gsk-3B in Complex with Pyrazine Inhibitor C44


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 Gsk-3B in Complex with Pyrazine Inhibitor C44 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:75.9 occ:1.00 OE1 B:GLU366 3.3 61.6 1.0 CD2 B:HIS106 3.6 48.4 1.0 NH2 B:ARG167 3.8 53.5 1.0 NE2 B:HIS106 3.8 52.7 1.0 N B:CYS107 3.9 55.4 1.0 CG B:HIS106 3.9 47.7 1.0 SG B:CYS107 4.0 56.7 1.0 CA B:HIS106 4.1 59.7 1.0 CD B:GLU366 4.2 70.3 1.0 CE1 B:HIS106 4.3 51.3 1.0 O B:ASN361 4.3 73.2 1.0 ND1 B:HIS106 4.3 48.3 1.0 CG2 B:THR363 4.4 75.2 1.0 O B:ASP105 4.5 46.4 1.0 C B:HIS106 4.5 51.7 1.0 CB B:HIS106 4.6 45.7 1.0 CB B:CYS107 4.6 42.9 1.0 OE2 B:GLU366 4.7 66.6 1.0 CZ B:ARG167 4.8 61.8 1.0 CA B:CYS107 4.9 53.0 1.0 ND2 B:ASN361 5.0 62.2 1.0

D.Gobbo, V.Piretti, R.M.C.Di Martino, S.K.Tripathi, B.Giabbai, P.Storici, N.Demitri, S.Girotto, S.Decherchi, A.Cavalli. Investigating Drug-Target Residence Time in Kinases Through Enhanced Sampling Simulations. J Chem Theory Comput V. 15 4646 2019.
ISSN: ISSN 1549-9626
PubMed: 31246463
DOI: 10.1021/ACS.JCTC.9B00104