MolNFT v1 · #108816 · protein
Structure of PH1245, a CAS1 from pyrococcus horikoshii
4WJ0 · CRISPR-associated endonuclease CAS1: “Structure of PH1245, a CAS1 from pyrococcus horikoshii”. X-ray diffraction, 1 ligand (CL), 7 pockets (best druggability 0.84). MolNFT v1 #108816 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4WJ0
- Type
- protein
- Length
- 624 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- CRISPR-associated endonuclease CAS1
- EC
- 3.1.-.-
- UniProt
- O58938
- Ligands
- CL
- Pockets
- 7 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | CRISPR-associated endonuclease CAS1 (EC 3.1.-.-) | protein | 315 | 51% helix, 16% strand | O58938 |
| B | CRISPR-associated endonuclease CAS1 (EC 3.1.-.-) | protein | 309 | 53% helix, 14% strand | O58938 |
Ligands and binding sites
- CL · Chloride ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 235 | 0.84 | 0.97 | 31 | empty |
| 2 | 331 | 0.64 | 0.80 | 34 | empty |
| 3 | 77 | 0.62 | 0.90 | 28 | empty |
| 4 | 425 | 0.59 | 0.75 | 47 | empty |
| 5 | 177 | 0.53 | 0.79 | 24 | CL |
Interfaces
1 interface between chains.
- A–B · 2034 Ų buried · 29 hydrogen bonds · protein-protein
Compared structures
- 4WJ0 · Structure of PH1245, a cas1 from Pyrococcus horikoshii · the same entry in another collection · chain B against B, TM-score 1.00
- O58938 · AlphaFold monomer V2.0 prediction for CRISPR-associated endonuclease CAS1 (O58938) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 O58938
- Elsewhere: RCSB PDB 4WJ0 · PDBe 4WJ0 · UniProt O58938
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