MolNFT v1 · #97289 · protein + DNA
Structure of ternary complex of cgas with dsdna and bound C[G(2 ,5 ) PA(3 ,5 )P]
4K9B · Cyclic gmp-AMP synthase: “Structure of ternary complex of cgas with dsdna and bound C[G(2 ,5 ) PA(3 ,5 )P]”. X-ray diffraction, 4 ligands (G, A, ZN), 4 pockets (best druggability 0.74). MolNFT v1 #97289 on GenesisL1: 3D structure…
- PDB
- 4K9B
- Type
- protein + DNA
- Length
- 384 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cyclic gmp-AMP synthase; DNA-F; DNA-R
- EC
- 2.7.7.-
- UniProt
- Q8C6L5
- Ligands
- G, A, ZN, PO4
- Pockets
- 4 · best druggability 0.74
Structure
x-ray diffraction · 3 distinct chains · 42% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cyclic gmp-AMP synthase (EC 2.7.7.-) | protein | 355 | 42% helix, 19% strand | Q8C6L5 |
| D | DNA-F | dna | 15 | — | — |
| E | DNA-R | dna | 14 | — | — |
Ligands and binding sites
- G · Guanosine-5'-monophosphate · ligand · chains A
- A · Adenosine-5'-monophosphate · ligand · chains A
- ZN · Zinc ion · metal · chains A
- PO4 · Phosphate ion · ion · chains A, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 873 | 0.74 | 0.79 | 61 | PO4 |
| 2 | 844 | 0.73 | 0.78 | 68 | G, A |
| 3 | 344 | 0.56 | 0.75 | 29 | empty |
| 4 | 73 | 0.39 | 0.79 | 20 | empty |
Interfaces
3 interfaces between chains.
- D–E · 663 Ų buried · 64 hydrogen bonds · nucleic-nucleic
- A–D · 476 Ų buried · 6 hydrogen bonds · protein-nucleic
- A–E · 299 Ų buried · 8 hydrogen bonds · protein-nucleic
Compared structures
- 4K9B · Structure of Ternary Complex of cGAS with dsDNA and Bound c[G(2 ,5 )pA(3 ,5 )p] · 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 A against A, TM-score 0.99
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 4K9B · PDBe 4K9B · UniProt Q8C6L5
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