Research workbench
Human cgas catalytic domain bound with the inhibitor pf-06928215
Analyse Human cgas catalytic domain bound with the inhibitor pf-06928215 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6LRC
- Type
- protein
- Length
- 701 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
- Q8N884
- Ligands
- KHM, ZN
- Pockets
- 9 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Cyclic gmp-AMP synthase (EC 2.7.7.86) | protein | 348 | 47% helix, 18% strand | Q8N884 |
| A | Cyclic gmp-AMP synthase (EC 2.7.7.86) | protein | 353 | 45% helix, 18% strand | Q8N884 |
Ligands and binding sites
- KHM · (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid · ligand · 2 copies · chains B, A
- 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 913 | 0.77 | 0.79 | 68 | KHM |
| 2 | 686 | 0.75 | 0.80 | 56 | KHM |
| 3 | 319 | 0.63 | 0.79 | 31 | empty |
| 4 | 172 | 0.46 | 0.75 | 35 | empty |
| 5 | 126 | 0.36 | 0.73 | 25 | empty |
Interfaces
1 interface between chains.
- B–A · 723 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
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 6LRC · PDBe 6LRC · UniProt Q8N884
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