MolNFT v1 · #164978 · protein
Pxr in complex with thrombin inhibitor compound 17
6TFI · Nuclear receptor subfamily 1 group I member 2,NUCLEAR…: “Pxr in complex with thrombin inhibitor compound 17”. X-ray diffraction, 2 ligands (N6H, PO4), 7 pockets (best druggability 0.85). MolNFT v1 #164978 on GenesisL1: 3D structure…
- PDB
- 6TFI
- Type
- protein
- Length
- 597 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
- N6H, PO4
- Pockets
- 7 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 60% 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 | 59% helix, 7% strand | O75469, Q15788 |
| B | Nuclear receptor subfamily 1 group I member 2,NUCLEAR receptor coactivator 1 (EC 2.3.1.48) | protein | 299 | 61% helix, 7% strand | O75469, Q15788 |
Ligands and binding sites
- N6H · [2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-(2,2-dimethylmorpholin-4-yl)methanone · ligand · chains B
- PO4 · Phosphate ion · ion · chains A
- GOL · Glycerol · additive · 5 copies · chains A, B
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 2 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 401 | 0.85 | 0.93 | 42 | MPD |
| 2 | 413 | 0.85 | 0.93 | 43 | N6H |
| 3 | 93 | 0.39 | 0.76 | 21 | empty |
| 4 | 82 | 0.34 | 0.75 | 15 | empty |
| 5 | 53 | 0.33 | 0.78 | 12 | GOL |
Interfaces
1 interface between chains.
- A–B · 889 Ų buried · 10 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 6TFI · PDBe 6TFI · UniProt O75469 · UniProt Q15788
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