MolNFT v1 · #153432 · protein + RNA
Crystal structure of NME1CAS9-sgrna dimer mediated by double protein inhibitor ACRIIC3 monomers
6JE9 · CRISPR-associated endonuclease CAS9: “Crystal structure of NME1CAS9-sgrna dimer mediated by double protein inhibitor ACRIIC3 monomers”. X-ray diffraction, 20 pockets (best druggability 0.84). MolNFT v1 #153432 on GenesisL1: 3D…
- PDB
- 6JE9
- Type
- protein + RNA
- Length
- 2,554 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- CRISPR-associated endonuclease CAS9; Sgrna; ACRIIC3
- EC
- 3.1.-.-
- UniProt
- C9X1G5, A0A3E2QDI5
- Pockets
- 20 · best druggability 0.84
Structure
x-ray diffraction · 5 distinct chains · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | CRISPR-associated endonuclease CAS9 (EC 3.1.-.-) | protein | 1056 | 40% helix, 15% strand | C9X1G5 |
| B | Sgrna | rna | 115 | — | — |
| C | CRISPR-associated endonuclease CAS9 (EC 3.1.-.-) | protein | 1036 | 41% helix, 16% strand | C9X1G5 |
| D | Sgrna | rna | 113 | — | — |
| E, F | ACRIIC3 | protein | 117 | 46% helix, 25% strand | A0A3E2QDI5 |
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1001 | 0.84 | 0.85 | 69 | empty |
| 2 | 847 | 0.82 | 0.85 | 60 | empty |
| 3 | 480 | 0.77 | 0.86 | 52 | empty |
| 4 | 1059 | 0.77 | 0.80 | 69 | empty |
| 5 | 701 | 0.76 | 0.82 | 45 | empty |
Interfaces
6 interfaces between chains.
- A–B · 5479 Ų buried · 113 hydrogen bonds · protein-nucleic
- C–D · 5269 Ų buried · 109 hydrogen bonds · protein-nucleic
- A–F · 963 Ų buried · 8 hydrogen bonds · protein-protein
- C–E · 940 Ų buried · 12 hydrogen bonds · protein-protein
- A–E · 755 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 6JE9 · Crystal structure of Nme1Cas9-sgRNA dimer mediated by double protein inhibitor AcrIIC3… · the same entry in another collection · chain F against F, TM-score 1.00
- C9X1G5 · AlphaFold monomer V2.0 prediction for CRISPR-associated endonuclease CAS9 (C9X1G5) · a predicted model of the same protein · chain A against A, TM-score 0.89
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 C9X1G5
- Every structure of UniProt A0A3E2QDI5
- Elsewhere: RCSB PDB 6JE9 · PDBe 6JE9 · UniProt C9X1G5 · UniProt A0A3E2QDI5
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