Zinc in PDB 7kxs: Computational Design of Constitutively Active Cgas

All present enzymatic activity of Computational Design of Constitutively Active Cgas:
2.7.7.86;

The structure of Computational Design of Constitutively Active Cgas, PDB code: 7kxs was solved by Q.Dowling, H.E.Volkman, E.E.Gray, S.Ovchinnikov, S.Cambier, A.K.Bera, M.Bick, A.Kang, D.B.Stetson, N.P.King, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.01 / 2.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.023, 109.349, 77.004, 90, 91.36, 90
R / Rfree (%)	20.9 / 26.1

The binding sites of Zinc atom in the Computational Design of Constitutively Active Cgas (pdb code 7kxs). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Computational Design of Constitutively Active Cgas, PDB code: 7kxs:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Computational Design of Constitutively Active Cgas


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Computational Design of Constitutively Active Cgas within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn601 b:62.7 occ:1.00 NE2 A:HIS378 2.1 57.6 1.0 SG A:CYS385 2.3 62.2 1.0 SG A:CYS392 2.3 48.7 1.0 SG A:CYS384 2.4 56.3 1.0 CD2 A:HIS378 2.9 57.2 1.0 CB A:CYS385 3.1 53.5 1.0 CE1 A:HIS378 3.3 56.9 1.0 CB A:CYS392 3.4 50.5 1.0 N A:CYS385 3.7 65.4 1.0 N A:CYS392 3.9 54.2 1.0 CB A:CYS384 3.9 54.3 1.0 C A:CYS384 3.9 68.2 1.0 CA A:CYS385 4.0 60.8 1.0 CG A:HIS378 4.1 61.0 1.0 CA A:CYS392 4.1 49.6 1.0 O A:CYS384 4.3 66.2 1.0 ND1 A:HIS378 4.3 63.3 1.0 NH1 A:ARG394 4.3 62.8 1.0 CA A:CYS384 4.5 61.1 1.0 C A:CYS392 4.5 49.0 1.0 O A:CYS392 4.6 55.2 1.0 O A:ALA390 4.8 74.6 1.0 C A:LYS391 4.9 58.9 1.0

Zinc binding site 2 out of 2 in the Computational Design of Constitutively Active Cgas


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Computational Design of Constitutively Active Cgas within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn601 b:67.0 occ:1.00 NE2 B:HIS378 2.1 64.8 1.0 SG B:CYS385 2.4 67.5 1.0 SG B:CYS392 2.4 53.6 1.0 SG B:CYS384 2.4 67.6 1.0 CD2 B:HIS378 2.8 65.3 1.0 CE1 B:HIS378 3.3 64.7 1.0 CB B:CYS385 3.3 59.3 1.0 CB B:CYS392 3.3 54.3 1.0 N B:CYS385 3.7 53.1 1.0 CB B:CYS384 3.8 63.0 1.0 N B:CYS392 3.9 65.0 1.0 C B:CYS384 4.0 64.0 1.0 CA B:CYS385 4.0 60.4 1.0 CG B:HIS378 4.1 63.5 1.0 CA B:CYS392 4.1 63.6 1.0 ND1 B:HIS378 4.3 65.8 1.0 NH1 B:ARG394 4.3 73.1 1.0 O B:CYS384 4.4 66.2 1.0 CA B:CYS384 4.4 65.2 1.0 C B:CYS392 4.6 67.0 1.0 O B:CYS392 4.7 70.5 1.0 O B:ALA390 4.9 76.3 1.0 C B:LYS391 4.9 64.5 1.0

Q.Dowling, N.P.King. Computational Design of Constitutively Active Cgas To Be Published.