MolNFT v1 · #151643 · protein
Pxr in complex with P2X4 inhibitor compound 25
6HTY · Nuclear receptor subfamily 1 group I member 2,NUCLEAR…: “Pxr in complex with P2X4 inhibitor compound 25”. X-ray diffraction, 1 ligand (GRH), 8 pockets (best druggability 0.87). MolNFT v1 #151643 on GenesisL1: 3D structure, binding…
- PDB
- 6HTY
- Type
- protein
- Length
- 600 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
- EC
- 2.3.1.48
- UniProt
- O75469, Q15788
- Ligands
- GRH
- Pockets
- 8 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 61% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nuclear receptor subfamily 1 group I member 2,NUCLEAR receptor coactivator 1 (EC 2.3.1.48) | protein | 298 | 60% helix, 7% strand | O75469, Q15788 |
| B | Nuclear receptor subfamily 1 group I member 2,NUCLEAR receptor coactivator 1 (EC 2.3.1.48) | protein | 302 | 61% helix, 7% strand | O75469, Q15788 |
Ligands and binding sites
- GRH · (2~{R})-~{N}-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-propanamide · ligand · chains B
- DMS · Dimethyl sulfoxide · additive · 5 copies · chains A, B
- GOL · Glycerol · additive · chains A
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 | 534 | 0.87 | 0.92 | 40 | empty |
| 2 | 453 | 0.86 | 0.92 | 48 | GRH |
| 3 | 113 | 0.42 | 0.76 | 28 | empty |
| 4 | 92 | 0.41 | 0.78 | 19 | empty |
| 5 | 68 | 0.38 | 0.78 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 828 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
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 6HTY · PDBe 6HTY · UniProt O75469 · UniProt Q15788
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