MolNFT v1 · #142490 · protein
Fxr-lbd with HNC143 and SRC1
6A5W · Bile acid receptor: “Fxr-lbd with HNC143 and SRC1”. X-ray diffraction, 1 ligand (9R0), 4 pockets (best druggability 0.82). MolNFT v1 #142490 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6A5W
- Type
- protein
- Length
- 480 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bile acid receptor; Nuclear receptor coactivator 1
- UniProt
- Q96RI1, B5MCN7
- Ligands
- 9R0
- Pockets
- 4 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 73% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Bile acid receptor | protein | 228 | 73% helix, 0% strand | Q96RI1 |
| B, D | Nuclear receptor coactivator 1 | protein | 12 | 58% helix, 0% strand | B5MCN7 |
Ligands and binding sites
- 9R0 · 2-[2-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid · ligand · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 394 | 0.82 | 0.90 | 39 | 9R0 |
| 2 | 398 | 0.81 | 0.89 | 39 | 9R0 |
| 3 | 1009 | 0.79 | 0.81 | 71 | empty |
| 4 | 79 | 0.32 | 0.73 | 15 | empty |
Interfaces
3 interfaces between chains.
- A–C · 802 Ų buried · 18 hydrogen bonds · protein-protein
- A–B · 644 Ų buried · 13 hydrogen bonds · protein-protein
- C–D · 622 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 6A5W · FXR-LBD with HNC143 and SRC1 · 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 B5MCN7
- Elsewhere: RCSB PDB 6A5W · PDBe 6A5W · UniProt Q96RI1 · UniProt B5MCN7
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