MolNFT v1 · #81385 · protein
Nuclear receptor daf-12 from hookworm ancylostoma ceylanicum in complex with (25S)-cholestenoic acid
3UP3 · Acedaf-12: “Nuclear receptor daf-12 from hookworm ancylostoma ceylanicum in complex with (25S)-cholestenoic acid”. X-ray diffraction, 1 ligand (XCA), 6 pockets (best druggability 0.86). MolNFT v1 #81385 on GenesisL1: 3D structure…
- PDB
- 3UP3
- Type
- protein
- Length
- 255 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acedaf-12; Nuclear receptor coactivator 2
- UniProt
- Q15596
- Ligands
- XCA
- Pockets
- 6 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 66% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acedaf-12 | protein | 242 | 66% helix, 2% strand | — |
| P | Nuclear receptor coactivator 2 | protein | 13 | 62% helix, 0% strand | Q15596 |
Ligands and binding sites
- XCA · (8alpha,10alpha,25S)-3-hydroxycholesta-3,5-dien-26-oic acid · ligand · chains A
- EDO · 1,2-ethanediol · additive · 6 copies · chains A
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 | 320 | 0.86 | 0.95 | 35 | XCA |
| 2 | 68 | 0.64 | 0.92 | 16 | empty |
| 3 | 134 | 0.42 | 0.75 | 26 | EDO |
| 4 | 53 | 0.39 | 0.81 | 14 | empty |
| 5 | 62 | 0.37 | 0.78 | 12 | empty |
Interfaces
1 interface between chains.
- A–P · 632 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 3UP3 · Nuclear receptor DAF-12 from hookworm Ancylostoma ceylanicum in complex with… · 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 Q15596
- Elsewhere: RCSB PDB 3UP3 · PDBe 3UP3 · UniProt Q15596
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