MolNFT v1 · #177597 · protein + RNA
Crystal structure of CAS and anti-CAS protein complex
7ENI · CRISPR-associated endonuclease CAS9: “Crystal structure of CAS and anti-CAS protein complex”. X-ray diffraction, 1 ligand (PO4), 20 pockets (best druggability 0.85). MolNFT v1 #177597 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7ENI
- Type
- protein + RNA
- Length
- 1,242 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- CRISPR-associated endonuclease CAS9; Sgrna (74-mer); ACRIIA13 protein
- EC
- 3.1.-.-
- UniProt
- J7RUA5
- Ligands
- PO4
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 3 distinct chains · 43% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | CRISPR-associated endonuclease CAS9 (EC 3.1.-.-) | protein | 1048 | 45% helix, 16% strand | J7RUA5 |
| B | Sgrna (74-mer) | rna | 68 | — | — |
| C | ACRIIA13 protein | protein | 126 | 25% helix, 40% strand | — |
Ligands and binding sites
- PO4 · Phosphate ion · ion · 9 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1026 | 0.85 | 0.86 | 73 | PO4 |
| 2 | 982 | 0.83 | 0.84 | 86 | PO4 |
| 3 | 757 | 0.82 | 0.86 | 79 | PO4 |
| 4 | 431 | 0.69 | 0.81 | 51 | PO4 |
| 5 | 147 | 0.69 | 0.89 | 35 | empty |
Interfaces
2 interfaces between chains.
- A–B · 5792 Ų buried · 147 hydrogen bonds · protein-nucleic
- A–C · 1830 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 7ENI · Crystal structure of cas and anti-cas protein complex · the same entry in another collection · chain A against A, TM-score 1.00
- J7RUA5 · AlphaFold monomer V2.0 prediction for CRISPR-associated endonuclease CAS9 (J7RUA5) · a predicted model of the same protein · chain A against A, TM-score 0.81
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 J7RUA5
- Elsewhere: RCSB PDB 7ENI · PDBe 7ENI · UniProt J7RUA5
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