MolNFT v1 · #110022 · protein
Structure of mutant (E165H) of the hsdr subunit of the ECOR124I restriction enzyme in complex with ATP
4XJX: “Structure of mutant (E165H) of the hsdr subunit of the ECOR124I restriction enzyme in complex with ATP”. X-ray diffraction, 2 ligands (ATP, MG), 20 pockets (best druggability 0.84). MolNFT v1 #110022 on GenesisL1: 3D structure…
- PDB
- 4XJX
- Type
- protein
- Length
- 1,724 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hsdr
- UniProt
- Q304R3
- Ligands
- ATP, MG
- Pockets
- 20 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hsdr | protein | 861 | 42% helix, 15% strand | Q304R3 |
| B | Hsdr | protein | 863 | 44% helix, 14% strand | Q304R3 |
Ligands and binding sites
- ATP · Adenosine-5'-triphosphate · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 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, 19 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 551 | 0.84 | 0.89 | 65 | MG, ATP |
| 2 | 747 | 0.82 | 0.85 | 82 | MG, ATP |
| 3 | 1173 | 0.78 | 0.80 | 127 | empty |
| 4 | 730 | 0.74 | 0.80 | 57 | empty |
| 5 | 698 | 0.74 | 0.80 | 66 | empty |
Interfaces
1 interface between chains.
- A–B · 826 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 4XJX · Structure of mutant (E165H) of the hsdr subunit of the ECOR124I restriction enzyme in… · 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 Q304R3
- Elsewhere: RCSB PDB 4XJX · PDBe 4XJX · UniProt Q304R3
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