Zinc in PDB 6lrc: Human Cgas Catalytic Domain Bound with the Inhibitor Pf-06928215

All present enzymatic activity of Human Cgas Catalytic Domain Bound with the Inhibitor Pf-06928215:
2.7.7.86;

The structure of Human Cgas Catalytic Domain Bound with the Inhibitor Pf-06928215, PDB code: 6lrc was solved by W.F.Zhao, Y.C.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.86 / 1.83
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	207.004, 45.652, 85.875, 90.00, 111.56, 90.00
R / Rfree (%)	18.6 / 21.9

The binding sites of Zinc atom in the Human Cgas Catalytic Domain Bound with the Inhibitor Pf-06928215 (pdb code 6lrc). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Human Cgas Catalytic Domain Bound with the Inhibitor Pf-06928215, PDB code: 6lrc:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Human Cgas Catalytic Domain Bound with the Inhibitor Pf-06928215


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Cgas Catalytic Domain Bound with the Inhibitor Pf-06928215 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn602 b:16.3 occ:1.00 CE1 B:HIS390 2.2 10.7 1.0 SG B:CYS396 2.3 13.7 1.0 SG B:CYS397 2.4 14.5 1.0 SG B:CYS404 2.4 11.0 1.0 ND1 B:HIS390 3.1 17.4 1.0 NE2 B:HIS390 3.1 18.8 1.0 CB B:CYS404 3.4 11.9 1.0 CB B:CYS397 3.4 16.7 1.0 CB B:CYS396 3.5 12.1 1.0 N B:CYS397 3.7 13.0 1.0 C B:CYS396 3.8 9.4 1.0 N B:CYS404 3.9 14.4 1.0 O B:HOH819 4.0 15.4 1.0 CA B:CYS397 4.1 14.7 1.0 CA B:CYS404 4.1 13.0 1.0 CA B:CYS396 4.2 10.2 1.0 O B:CYS396 4.2 10.0 1.0 CG B:HIS390 4.3 9.3 1.0 O B:GLU402 4.3 19.4 1.0 NH1 B:ARG406 4.3 12.0 1.0 CD2 B:HIS390 4.3 12.3 1.0 O B:HOH849 4.5 20.4 1.0 C B:CYS404 4.6 12.8 1.0 O B:CYS404 4.7 9.9 1.0 O B:HOH731 4.9 25.4 1.0

Zinc binding site 2 out of 2 in the Human Cgas Catalytic Domain Bound with the Inhibitor Pf-06928215


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Human Cgas Catalytic Domain Bound with the Inhibitor Pf-06928215 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn602 b:14.9 occ:1.00 NE2 A:HIS390 2.2 15.9 1.0 SG A:CYS396 2.3 13.3 1.0 SG A:CYS404 2.4 12.1 1.0 SG A:CYS397 2.4 12.9 1.0 CD2 A:HIS390 3.0 15.4 1.0 CE1 A:HIS390 3.3 18.6 1.0 CB A:CYS404 3.3 15.7 1.0 CB A:CYS397 3.4 12.8 1.0 CB A:CYS396 3.5 10.1 1.0 N A:CYS397 3.7 12.2 1.0 C A:CYS396 3.8 11.7 1.0 O A:HOH814 3.9 15.2 1.0 N A:CYS404 3.9 16.5 1.0 CA A:CYS397 4.1 12.6 1.0 CA A:CYS404 4.1 14.8 1.0 CA A:CYS396 4.2 12.1 1.0 CG A:HIS390 4.2 14.8 1.0 O A:CYS396 4.3 12.8 1.0 ND1 A:HIS390 4.3 18.2 1.0 O A:GLU402 4.3 18.6 1.0 NH1 A:ARG406 4.4 9.5 1.0 O A:HOH861 4.5 17.5 1.0 C A:CYS404 4.6 12.1 1.0 O A:CYS404 4.7 12.2 1.0 O A:HOH755 4.9 21.2 1.0 O A:HOH831 5.0 20.5 1.0

W.F.Zhao, M.Y.Xiong, X.J.Yuan, M.J.Li, H.B.Sun, Y.C.Xu. In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic Gmp-Amp Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing. J.Chem.Inf.Model. 2020.
ISSN: ESSN 1549-960X
PubMed: 32459092
DOI: 10.1021/ACS.JCIM.0C00171