MolNFT v1 · #172415 · protein
Factor inhibiting hif-1 alpha in complex with ZN(II), 3-methyl-2- oxoglutarate, and tankyrase-2 (TNKS2) fragment peptide (21-mer)
7A1S · Hypoxia-inducible factor 1-alpha inhibitor: “Factor inhibiting hif-1 alpha in complex with ZN(II), 3-methyl-2- oxoglutarate, and tankyrase-2 (TNKS2)…”. X-ray diffraction, 3 ligands (ROQ, ZN, SO4), 5 pockets (best druggability 0.75).…
- PDB
- 7A1S
- Type
- protein
- Length
- 352 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hypoxia-inducible factor 1-alpha inhibitor; Tankyrase-2
- EC
- 1.14.11.30, 1.14.11.-
- UniProt
- Q9NWT6
- Ligands
- ROQ, ZN, SO4
- Pockets
- 5 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hypoxia-inducible factor 1-alpha inhibitor (EC 1.14.11.30, 1.14.11.-) | protein | 335 | 32% helix, 25% strand | Q9NWT6 |
| B | Tankyrase-2 | protein | 17 | 41% helix, 0% strand | — |
Ligands and binding sites
- ROQ · (3~{S})-3-methyl-2-oxidanylidene-pentanedioic acid · ligand · chains A
- ZN · Zinc ion · metal · chains A
- SO4 · Sulfate ion · ion · 8 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 87 | 0.75 | 0.97 | 24 | ROQ, ZN |
| 2 | 160 | 0.52 | 0.79 | 21 | SO4 |
| 3 | 114 | 0.50 | 0.80 | 25 | empty |
| 4 | 141 | 0.42 | 0.74 | 24 | empty |
| 5 | 52 | 0.31 | 0.77 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1050 Ų buried · 22 hydrogen bonds · protein-protein
Compared structures
- 7A1S · FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II), 3-methyl-2-oxoglutarate, AND… · 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 7A1S · PDBe 7A1S · UniProt Q9NWT6
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