MolNFT v1 · #104553 · protein
Fxr with DM175 and ncoa-2 peptide
4QE8 · Bile acid receptor: “Fxr with DM175 and ncoa-2 peptide”. X-ray diffraction, 1 ligand (31D), 8 pockets (best druggability 0.82). MolNFT v1 #104553 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4QE8
- Type
- protein
- Length
- 472 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bile acid receptor; Nuclear receptor coactivator 2
- UniProt
- Q96RI1, Q15596
- Ligands
- 31D
- Pockets
- 8 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 72% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bile acid receptor | protein | 224 | 71% helix, 0% strand | Q96RI1 |
| B | Bile acid receptor | protein | 223 | 74% helix, 0% strand | Q96RI1 |
| C | Nuclear receptor coactivator 2 | protein | 13 | 54% helix, 0% strand | Q15596 |
| D | Nuclear receptor coactivator 2 | protein | 12 | 58% helix, 0% strand | Q15596 |
Ligands and binding sites
- 31D · 4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 7 copies · chains A, B
- MRD · (4R)-2-methylpentane-2,4-diol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 362 | 0.82 | 0.90 | 42 | 31D |
| 2 | 449 | 0.80 | 0.87 | 50 | 31D |
| 3 | 197 | 0.48 | 0.75 | 31 | EDO |
| 4 | 146 | 0.44 | 0.76 | 29 | empty |
| 5 | 130 | 0.41 | 0.75 | 20 | empty |
Interfaces
5 interfaces between chains.
- B–D · 596 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 562 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 249 Ų buried · 1 hydrogen bond · protein-protein
- C–D · 192 Ų buried · 0 hydrogen bonds · protein-protein
- A–D · 153 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4QE8 · FXR with DM175 and NCoA-2 peptide · 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 Q96RI1
- Every structure of UniProt Q15596
- Elsewhere: RCSB PDB 4QE8 · PDBe 4QE8 · UniProt Q96RI1 · UniProt Q15596
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