MolNFT v1 · #162096 · protein
Structure of hpab from E.COLI in complex with FAD
6QYI · 4-hydroxyphenylacetate 3-monooxygenase oxygenase component: “Structure of hpab from E.COLI in complex with FAD”. X-ray diffraction, 1 ligand (FAD), 7 pockets (best druggability 0.75). MolNFT v1 #162096 on GenesisL1: 3D structure…
- PDB
- 6QYI
- Type
- protein
- Length
- 1,038 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-hydroxyphenylacetate 3-monooxygenase oxygenase component
- EC
- 1.14.14.9
- UniProt
- A0A2G8ZEZ1
- Ligands
- FAD
- Pockets
- 7 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 54% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 4-hydroxyphenylacetate 3-monooxygenase oxygenase component (EC 1.14.14.9) | protein | 518 | 54% helix, 14% strand | A0A2G8ZEZ1 |
| B | 4-hydroxyphenylacetate 3-monooxygenase oxygenase component (EC 1.14.14.9) | protein | 520 | 54% helix, 14% strand | A0A2G8ZEZ1 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 13 copies · chains A, B
- PGE · Triethylene glycol · additive · 5 copies · chains A, B
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 700 | 0.75 | 0.80 | 58 | FAD |
| 2 | 566 | 0.74 | 0.82 | 52 | FAD |
| 3 | 222 | 0.52 | 0.76 | 34 | PGE |
| 4 | 221 | 0.48 | 0.75 | 29 | PGE |
| 5 | 98 | 0.47 | 0.80 | 23 | PEG |
Interfaces
1 interface between chains.
- A–B · 4725 Ų buried · 59 hydrogen bonds · protein-protein
Compared structures
- 6QYI · Structure of HPAB from E.coli in complex with FAD · 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 A0A2G8ZEZ1
- Elsewhere: RCSB PDB 6QYI · PDBe 6QYI · UniProt A0A2G8ZEZ1
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