MolNFT v1 · #144246 · protein
Structure of human pregnane X receptor ligand binding domain bound tethered with src co-activator peptide and compound 25A aka bicyclic hexafluoroisopropyl 2 alcohol sulfonamides
6BNS · Nuclear receptor subfamily 1 group I member 2,NUCLEAR…: “Structure of human pregnane X receptor ligand binding domain bound tethered with src co-activator peptide and…”. X-ray diffraction, 1 ligand (XGH), 6 pockets (best…
- PDB
- 6BNS
- Type
- protein
- Length
- 569 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nuclear receptor subfamily 1 group I member 2,NUCLEAR receptor coactivator 1 chimera
- EC
- 2.3.1.48
- UniProt
- O75469, Q15788
- Ligands
- XGH
- Pockets
- 6 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 62% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nuclear receptor subfamily 1 group I member 2,NUCLEAR receptor coactivator 1 chimera (EC 2.3.1.48) | protein | 286 | 61% helix, 8% strand | O75469, Q15788 |
| B | Nuclear receptor subfamily 1 group I member 2,NUCLEAR receptor coactivator 1 chimera (EC 2.3.1.48) | protein | 283 | 62% helix, 8% strand | O75469, Q15788 |
Ligands and binding sites
- XGH · 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl) acetamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 592 | 0.86 | 0.91 | 46 | XGH |
| 2 | 550 | 0.85 | 0.90 | 46 | XGH |
| 3 | 72 | 0.38 | 0.78 | 15 | empty |
| 4 | 66 | 0.34 | 0.76 | 15 | empty |
| 5 | 53 | 0.31 | 0.76 | 11 | empty |
Interfaces
1 interface between chains.
- A–B · 796 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 6BNS · STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC… · the same entry in another collection · chain A against A, 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 0.95
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
- Every structure of UniProt Q15788
- Elsewhere: RCSB PDB 6BNS · PDBe 6BNS · UniProt O75469 · UniProt Q15788
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