MolNFT v1 · #98624 · protein

Structure of human cgas

4LEW · Cyclic gmp-AMP synthase: “Structure of human cgas”. X-ray diffraction, 1 ligand (ZN), 9 pockets (best druggability 0.77). MolNFT v1 #98624 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4LEW
Type: protein
Length: 721 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cyclic gmp-AMP synthase
EC: 2.7.7.-
UniProt: Q8N884
Ligands: ZN
Pockets: 9 · best druggability 0.77

Structure

x-ray diffraction · 2 distinct chains · 41% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B	Cyclic gmp-AMP synthase (EC 2.7.7.-)	protein	359	41% helix, 18% strand	Q8N884
A	Cyclic gmp-AMP synthase (EC 2.7.7.-)	protein	362	40% helix, 17% strand	Q8N884

Ligands and binding sites

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

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

Pockets

9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1004	0.77	0.79	87	empty
2	1060	0.75	0.78	78	empty
3	213	0.58	0.80	17	empty
4	249	0.56	0.77	36	empty
5	94	0.45	0.79	20	empty

Interfaces

1 interface between chains.

B–A · 759 Å² buried · 20 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 10 modified (engineered).

Compared structures

4LEW · Structure of human cGAS · the same entry in another collection · chain B against B, TM-score 1.00
Q8N884 · AlphaFold monomer V2.0 prediction for cyclic gmp-AMP synthase (Q8N884) · a predicted model of the same protein · chain B against A, TM-score 0.97

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 Q8N884
Elsewhere: RCSB PDB 4LEW · PDBe 4LEW · UniProt Q8N884

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