MolNFT v1 · #180386 · protein

Computational design of constitutively active cgas

7KXS · Cyclic gmp-AMP synthase: “Computational design of constitutively active cgas”. X-ray diffraction, 1 ligand (ZN), 5 pockets (best druggability 0.76). MolNFT v1 #180386 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7KXS
Type: protein
Length: 691 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cyclic gmp-AMP synthase
EC: 2.7.7.86
UniProt: Q8C6L5
Ligands: ZN
Pockets: 5 · best druggability 0.76

Structure

x-ray diffraction · 2 distinct chains · 44% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cyclic gmp-AMP synthase (EC 2.7.7.86)	protein	348	44% helix, 18% strand	Q8C6L5
B	Cyclic gmp-AMP synthase (EC 2.7.7.86)	protein	343	45% helix, 18% strand	Q8C6L5

Ligands and binding sites

ZN · Zinc ion · metal · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1051	0.76	0.78	82	empty
2	739	0.75	0.80	62	empty
3	150	0.58	0.83	31	empty
4	57	0.31	0.76	14	empty
5	52	0.30	0.76	13	empty

Interfaces

1 interface between chains.

A–B · 867 Å² buried · 15 hydrogen bonds · protein-protein

Compared structures

7KXS · Computational design of constitutively active cGAS · the same entry in another collection · chain A against A, TM-score 1.00
Q8C6L5 · AlphaFold monomer V2.0 prediction for cyclic gmp-AMP synthase (Q8C6L5) · a predicted model of the same protein · chain B against A, TM-score 0.98

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt Q8C6L5
Elsewhere: RCSB PDB 7KXS · PDBe 7KXS · UniProt Q8C6L5

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