MolNFT v1 · #106488 · protein
Structure of human pregnane X receptor ligand binding domain with adnectin-1
4S0S · Nuclear receptor subfamily 1 group I member 2: “Structure of human pregnane X receptor ligand binding domain with adnectin-1”. X-ray diffraction, 6 pockets (best druggability 0.84). MolNFT v1 #106488 on GenesisL1: 3D structure…
- PDB
- 4S0S
- Type
- protein
- Length
- 726 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nuclear receptor subfamily 1 group I member 2; Adnectin-1
- UniProt
- O75469
- Pockets
- 6 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Nuclear receptor subfamily 1 group I member 2 | protein | 273 | 61% helix, 8% strand | O75469 |
| D, E | Adnectin-1 | protein | 90 | 0% helix, 48% strand | — |
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 693 | 0.84 | 0.87 | 68 | empty |
| 2 | 656 | 0.83 | 0.87 | 64 | empty |
| 3 | 376 | 0.60 | 0.76 | 38 | empty |
| 4 | 368 | 0.58 | 0.76 | 37 | empty |
| 5 | 190 | 0.49 | 0.76 | 34 | empty |
Interfaces
4 interfaces between chains.
- B–E · 708 Ų buried · 3 hydrogen bonds · protein-protein
- A–D · 706 Ų buried · 3 hydrogen bonds · protein-protein
- A–B · 607 Ų buried · 9 hydrogen bonds · protein-protein
- D–E · 103 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4S0S · STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN with ADNECTIN-1 · the same entry in another collection · chain D against D, TM-score 1.00
- O75469 · AlphaFold monomer V2.0 prediction for nuclear receptor subfamily 1 group I member 2… · a predicted model of the same protein · chain A against A, TM-score 0.99
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 O75469
- Elsewhere: RCSB PDB 4S0S · PDBe 4S0S · UniProt O75469
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