MolNFT v1 · #101430 · protein
Factor inhibiting hif-1 alpha in complex with consensus ankyrin repeat domain-(D)ALLYL-gly peptide
4NR1 · Hypoxia-inducible factor 1-alpha inhibitor: “Factor inhibiting hif-1 alpha in complex with consensus ankyrin repeat domain-(D)ALLYL-gly peptide”. X-ray diffraction, 3 ligands (OGA, ZN, SO4), 5 pockets (best druggability 0.45).…
- PDB
- 4NR1
- Type
- protein
- Length
- 350 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hypoxia-inducible factor 1-alpha inhibitor; Consensus ankyrin repeat domain-(D)ALLYL…
- EC
- 1.14.11.30
- UniProt
- Q9NWT6
- Ligands
- OGA, ZN, SO4
- Pockets
- 5 · best druggability 0.45
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hypoxia-inducible factor 1-alpha inhibitor (EC 1.14.11.30) | protein | 335 | 30% helix, 24% strand | Q9NWT6 |
| S | Consensus ankyrin repeat domain-(D)ALLYL glycine | protein | 15 | 40% helix, 0% strand | — |
Ligands and binding sites
- OGA · N-oxalylglycine · ligand · chains A, S
- ZN · Zinc ion · metal · chains A, S
- SO4 · Sulfate ion · ion · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 115 | 0.45 | 0.78 | 22 | empty |
| 2 | 126 | 0.40 | 0.74 | 22 | empty |
| 3 | 71 | 0.40 | 0.79 | 16 | empty |
| 4 | 127 | 0.39 | 0.74 | 24 | empty |
| 5 | 82 | 0.31 | 0.73 | 18 | empty |
Interfaces
1 interface between chains.
- A–S · 885 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (nonstandard).
Compared structures
- 4NR1 · Factor inhibiting HIF-1 alpha in complex with consensus ankyrin repeat… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9NWT6 · AlphaFold monomer V2.0 prediction for hypoxia-inducible factor 1-alpha inhibitor (Q9NWT6) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 Q9NWT6
- Elsewhere: RCSB PDB 4NR1 · PDBe 4NR1 · UniProt Q9NWT6
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