MolNFT v1 · #168065 · protein
Crystal structure of HAO1 in complex with indazole acid inhibitor - compound 5
6W4C · Hydroxyacid oxidase 1: “Crystal structure of HAO1 in complex with indazole acid inhibitor - compound 5”. X-ray diffraction, 2 ligands (FMN, SL7), 3 pockets (best druggability 0.80). MolNFT v1 #168065 on GenesisL1: 3D structure…
- PDB
- 6W4C
- Type
- protein
- Length
- 336 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hydroxyacid oxidase 1
- EC
- 1.1.3.15
- UniProt
- Q9UJM8
- Ligands
- FMN, SL7
- Pockets
- 3 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hydroxyacid oxidase 1 (EC 1.1.3.15) | protein | 336 | 48% helix, 14% strand | Q9UJM8 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · chains A
- SL7 · 5-[[3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-oxidanyl-phenyl]methylamino]-2~{H}-indazole-3-carboxylic acid · ligand · chains A
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 | 407 | 0.80 | 0.88 | 51 | FMN, SL7 |
| 2 | 146 | 0.51 | 0.79 | 28 | empty |
| 3 | 60 | 0.27 | 0.73 | 16 | empty |
Compared structures
- 6W4C · Crystal structure of HAO1 in complex with indazole acid inhibitor - compound 5 · the same entry in another collection · chain A against A, TM-score 1.00
- Q9UJM8 · AlphaFold monomer V2.0 prediction for hydroxyacid oxidase 1 (Q9UJM8) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q9UJM8
- Elsewhere: RCSB PDB 6W4C · PDBe 6W4C · UniProt Q9UJM8
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