MolNFT v1 · #104976 · protein + DNA
Crystal structure of T. fusca CAS3-ATP
4QQX · CRISPR-associated helicase, CAS3 family: “Crystal structure of T. fusca CAS3-ATP”. X-ray diffraction, 2 ligands (ATP, FE), 20 pockets (best druggability 0.88). MolNFT v1 #104976 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4QQX
- Type
- protein + DNA
- Length
- 3,626 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- CRISPR-associated helicase, CAS3 family; DNA (5'-D(P*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*A)-3…
- UniProt
- Q47PJ0
- Ligands
- ATP, FE
- Pockets
- 20 · best druggability 0.88
Structure
x-ray diffraction · 5 distinct chains · 43% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | CRISPR-associated helicase, CAS3 family | protein | 903 | 43% helix, 13% strand | Q47PJ0 |
| B, D, F, H | DNA (5'-D(P*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*A)-3') | dna | 9 | — | — |
| C | CRISPR-associated helicase, CAS3 family | protein | 899 | 42% helix, 14% strand | Q47PJ0 |
| E | CRISPR-associated helicase, CAS3 family | protein | 901 | 44% helix, 14% strand | Q47PJ0 |
| G | CRISPR-associated helicase, CAS3 family | protein | 887 | 44% helix, 14% strand | Q47PJ0 |
Ligands and binding sites
- ATP · Adenosine-5'-triphosphate · ligand · 4 copies · chains A, C, E, G
- FE · Fe (III) ion · metal · 8 copies · chains A, B, C, D, E, F, G
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
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 | 1106 | 0.88 | 0.90 | 131 | empty |
| 2 | 1163 | 0.88 | 0.89 | 128 | empty |
| 3 | 1118 | 0.88 | 0.89 | 118 | empty |
| 4 | 1066 | 0.87 | 0.88 | 118 | empty |
| 5 | 818 | 0.80 | 0.83 | 66 | empty |
Interfaces
12 interfaces between chains.
- A–C · 1806 Ų buried · 8 hydrogen bonds · protein-protein
- E–G · 1630 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 1536 Ų buried · 28 hydrogen bonds · protein-nucleic
- E–F · 1494 Ų buried · 27 hydrogen bonds · protein-nucleic
- G–H · 1487 Ų buried · 31 hydrogen bonds · protein-nucleic
Compared structures
- 4QQX · Crystal structure of T. fusca Cas3-ATP · the same entry in another collection · chain A against A, TM-score 1.00
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 Q47PJ0
- Elsewhere: RCSB PDB 4QQX · PDBe 4QQX · UniProt Q47PJ0
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