Research workbench
Crystal structure of pxr lbd complexed with SJB7
Analyse Crystal structure of pxr lbd complexed with SJB7 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5X0R
- Type
- protein
- Length
- 524 residues
- Chains
- 4
- 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
- 4WH
- Pockets
- 3 · best druggability 0.81
Structure
x-ray diffraction · 3 distinct chains · 58% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nuclear receptor subfamily 1 group I member 2 | protein | 237 | 60% helix, 8% strand | O75469 |
| B | Nuclear receptor subfamily 1 group I member 2 | protein | 257 | 57% helix, 9% strand | O75469 |
| C, D | Nuclear receptor coactivator 1 (EC 2.3.1.48) | protein | 15 | 53% helix, 0% strand | Q15788 |
Ligands and binding sites
- 4WH · 4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 604 | 0.81 | 0.86 | 57 | 4WH |
| 2 | 521 | 0.74 | 0.82 | 47 | 4WH |
| 3 | 69 | 0.33 | 0.75 | 16 | empty |
Interfaces
3 interfaces between chains.
- A–B · 791 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 640 Ų buried · 7 hydrogen bonds · protein-protein
- B–D · 595 Ų buried · 4 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 5X0R · PDBe 5X0R · UniProt O75469 · UniProt Q15788
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