Sodium in PDB 6qgd: Structure of Human Mcl-1 in Complex with Thienopyrimidine Inhibitor

The structure of Structure of Human Mcl-1 in Complex with Thienopyrimidine Inhibitor, PDB code: 6qgd was solved by P.Dokurno, J.Murray, J.Davidson, I.Chen, B.Davis, C.J.Graham, R.Harris, A.M.Jordan, N.Matassova, C.Pedder, S.Ray, S.Roughley, J.Smith, C.Walmsley, Y.Wang, N.Whitehead, D.S.Williamson, P.Casara, T.Le Diguarher, J.Hickman, J.Stark, A.Kotschy, O.Geneste, R.E.Hubbard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	100.480, 135.750, 38.010, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 20.8

The binding sites of Sodium atom in the Structure of Human Mcl-1 in Complex with Thienopyrimidine Inhibitor (pdb code 6qgd). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the Structure of Human Mcl-1 in Complex with Thienopyrimidine Inhibitor, PDB code: 6qgd:

Sodium binding site 1 out of 1 in the Structure of Human Mcl-1 in Complex with Thienopyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Structure of Human Mcl-1 in Complex with Thienopyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Na403 b:57.9 occ:1.00 O A:HOH813 2.1 56.6 1.0 O A:HOH587 2.2 39.3 1.0 O A:HOH632 2.3 51.5 1.0 O A:HOH736 2.4 47.4 1.0 O A:HOH824 2.5 62.4 1.0 O A:HOH563 3.6 53.1 1.0 O A:HOH519 4.0 40.8 1.0 O A:HOH621 4.0 35.5 1.0 OD1 A:ASN-184 4.3 33.6 1.0 N A:LYS-154 4.4 32.9 1.0 OE1 A:GLU-152 4.5 32.6 1.0 CA A:LYS-154 4.7 36.0 1.0 OE2 A:GLU-152 4.8 35.2 1.0

J.B.Murray, J.Davidson, I.Chen, B.Davis, P.Dokurno, C.J.Graham, R.Harris, A.Jordan, N.Matassova, C.Pedder, S.Ray, S.D.Roughley, J.Smith, C.Walmsley, Y.Wang, N.Whitehead, D.S.Williamson, P.Casara, T.Le Diguarher, J.Hickman, J.Stark, A.Kotschy, O.Geneste, R.E.Hubbard. Establishing Drug Discovery and Identification of Hit Series For the Anti-Apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega V. 4 8892 2019.
ISSN: ESSN 2470-1343
PubMed: 31459977
DOI: 10.1021/ACSOMEGA.9B00611