Zinc in PDB 6nao: Discovery of A High Affinity Inhibitor of Cgas

All present enzymatic activity of Discovery of A High Affinity Inhibitor of Cgas:
2.7.7.86;

The structure of Discovery of A High Affinity Inhibitor of Cgas, PDB code: 6nao was solved by J.Hall, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	102.37 / 3.23
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	219.990, 45.946, 90.105, 90.00, 111.46, 90.00
R / Rfree (%)	21.7 / 25.3

The binding sites of Zinc atom in the Discovery of A High Affinity Inhibitor of Cgas (pdb code 6nao). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Discovery of A High Affinity Inhibitor of Cgas, PDB code: 6nao:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Discovery of A High Affinity Inhibitor of Cgas


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Discovery of A High Affinity Inhibitor of Cgas within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn601 b:57.8 occ:1.00 HE2 A:HIS390 1.3 48.3 1.0 NE2 A:HIS390 2.2 47.9 1.0 SG A:CYS404 2.3 41.3 1.0 SG A:CYS397 2.3 51.0 1.0 SG A:CYS396 2.4 46.7 1.0 HB3 A:CYS404 2.9 41.4 1.0 CD2 A:HIS390 2.9 47.3 1.0 HD2 A:HIS390 3.0 47.4 1.0 CB A:CYS404 3.2 40.1 1.0 H A:CYS404 3.2 44.5 1.0 CE1 A:HIS390 3.4 47.4 1.0 HH11 A:ARG406 3.4 41.6 1.0 CB A:CYS397 3.6 48.0 1.0 HB2 A:CYS397 3.6 47.5 1.0 CB A:CYS396 3.7 43.9 1.0 HB3 A:CYS396 3.8 43.5 1.0 HE1 A:HIS390 3.8 48.0 1.0 N A:CYS404 3.9 45.4 1.0 N A:CYS397 3.9 48.2 1.0 C A:CYS396 4.0 48.7 1.0 HB2 A:CYS404 4.0 39.8 1.0 CA A:CYS404 4.0 42.0 1.0 H A:CYS397 4.1 49.2 1.0 CG A:HIS390 4.2 44.8 1.0 NH1 A:ARG406 4.3 41.6 1.0 HD2 A:ARG406 4.3 52.2 1.0 CA A:CYS397 4.3 48.8 1.0 HH12 A:ARG406 4.4 42.0 1.0 CA A:CYS396 4.4 44.6 1.0 O A:CYS396 4.4 46.6 1.0 HB3 A:CYS397 4.4 48.9 1.0 ND1 A:HIS390 4.4 47.4 1.0 HB2 A:ARG406 4.5 42.6 1.0 HB2 A:CYS396 4.6 45.0 1.0 HA A:CYS397 4.6 48.7 1.0 O A:GLU402 4.6 71.3 1.0 HA A:CYS396 4.6 45.1 1.0 C A:CYS404 4.6 47.9 1.0 H A:ARG406 4.7 45.0 1.0 HA A:LYS403 4.7 60.6 1.0 HA3 A:GLY391 4.7 49.0 1.0 HG3 A:ARG406 4.8 46.5 1.0 O A:CYS404 4.8 48.6 1.0 HA A:CYS404 5.0 41.2 1.0 C A:LYS403 5.0 56.8 1.0

Zinc binding site 2 out of 2 in the Discovery of A High Affinity Inhibitor of Cgas


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Discovery of A High Affinity Inhibitor of Cgas within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn601 b:49.0 occ:1.00 NE2 B:HIS390 2.0 51.0 1.0 SG B:CYS397 2.1 50.7 1.0 SG B:CYS404 2.3 43.2 1.0 SG B:CYS396 2.5 47.9 1.0 CD2 B:HIS390 2.9 50.5 1.0 HD2 B:HIS390 3.0 51.1 1.0 HB3 B:CYS404 3.1 42.7 1.0 CE1 B:HIS390 3.2 50.5 1.0 H B:CYS404 3.3 46.5 1.0 CB B:CYS404 3.4 42.0 1.0 HB2 B:CYS397 3.4 48.4 1.0 CB B:CYS397 3.4 48.8 1.0 HE1 B:HIS390 3.5 51.7 1.0 HH11 B:ARG406 3.6 58.6 1.0 HB3 B:CYS396 3.8 44.7 1.0 CB B:CYS396 3.8 45.5 1.0 N B:CYS397 3.9 49.5 1.0 C B:CYS396 3.9 50.2 1.0 N B:CYS404 4.0 47.1 1.0 CG B:HIS390 4.1 47.8 1.0 H B:CYS397 4.1 49.8 1.0 CA B:CYS404 4.2 44.0 1.0 CA B:CYS397 4.2 50.6 1.0 HB2 B:CYS404 4.2 42.2 1.0 ND1 B:HIS390 4.2 50.2 1.0 HB3 B:CYS397 4.2 49.8 1.0 O B:CYS396 4.3 47.9 1.0 HD2 B:ARG406 4.3 60.4 1.0 CA B:CYS396 4.4 46.8 1.0 NH1 B:ARG406 4.4 58.8 1.0 HB2 B:ARG406 4.5 47.8 1.0 HA B:CYS397 4.5 50.9 1.0 HH12 B:ARG406 4.6 59.8 1.0 HB2 B:CYS396 4.7 46.2 1.0 C B:CYS404 4.7 48.3 1.0 HA B:CYS396 4.7 47.3 1.0 O B:GLU402 4.7 71.5 1.0 H B:ARG406 4.7 44.7 1.0 HA B:LYS403 4.7 60.8 1.0 O B:CYS404 4.8 48.3 1.0 HA3 B:GLY391 4.8 41.4 1.0 HG3 B:ARG406 4.9 58.9 1.0

J.Hall, A.Brault, F.Vincent, S.Weng, H.Wang, D.Dumlao, A.Aulabaugh, D.Aivazian, D.Castro, M.Chen, J.Culp, K.Dower, J.Gardner, S.Hawrylik, D.Golenbock, D.Hepworth, M.Horn, L.Jones, P.Jones, E.Latz, J.Li, L.L.Lin, W.Lin, D.Lin, F.Lovering, N.Niljanskul, R.Nistler, B.Pierce, O.Plotnikova, D.Schmitt, S.Shanker, J.Smith, W.Snyder, T.Subashi, J.Trujillo, E.Tyminski, G.Wang, J.Wong, B.Lefker, L.Dakin, K.Leach. Discovery of Pf-06928215 As A High Affinity Inhibitor of Cgas Enabled By A Novel Fluorescence Polarization Assay. Plos One V. 12 84843 2017.
ISSN: ESSN 1932-6203
PubMed: 28934246
DOI: 10.1371/JOURNAL.PONE.0184843