MolNFT v1 · #168060 · protein
Crystal structure of HAO1 in complex with biaryl acid inhibitor - compound 3
6W45 · Hydroxyacid oxidase 1: “Crystal structure of HAO1 in complex with biaryl acid inhibitor - compound 3”. X-ray diffraction, 2 ligands (SLG, FMN), 4 pockets (best druggability 0.77). MolNFT v1 #168060 on GenesisL1: 3D structure…
- PDB
- 6W45
- Type
- protein
- Length
- 325 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
- SLG, FMN
- Pockets
- 4 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hydroxyacid oxidase 1 (EC 1.1.3.15) | protein | 325 | 48% helix, 16% strand | Q9UJM8 |
Ligands and binding sites
- SLG · 2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl) carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid · ligand · chains A
- FMN · Flavin mononucleotide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 337 | 0.77 | 0.88 | 42 | SLG, FMN |
| 2 | 150 | 0.51 | 0.79 | 27 | empty |
| 3 | 60 | 0.30 | 0.74 | 16 | empty |
| 4 | 68 | 0.29 | 0.73 | 16 | empty |
Compared structures
- 6W45 · Crystal structure of HAO1 in complex with biaryl acid inhibitor - compound 3 · 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 6W45 · PDBe 6W45 · UniProt Q9UJM8
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