MolNFT v1 · #88543 · protein
2-hydroxybiphenyl 3-monooxygenase (hbpa) in complex with FAD
4CY8: “2-hydroxybiphenyl 3-monooxygenase (hbpa) in complex with FAD”. X-ray diffraction, 1 ligand (FDA), 20 pockets (best druggability 0.83). MolNFT v1 #88543 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4CY8
- Type
- protein
- Length
- 2,141 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2-hydroxybiphenyl 3-monooxygenase
- EC
- 1.14.13.44
- UniProt
- O06647
- Ligands
- FDA
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 37% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 2-hydroxybiphenyl 3-monooxygenase (EC 1.14.13.44) | protein | 539 | 37% helix, 23% strand | O06647 |
| B | 2-hydroxybiphenyl 3-monooxygenase (EC 1.14.13.44) | protein | 535 | 37% helix, 23% strand | O06647 |
| C | 2-hydroxybiphenyl 3-monooxygenase (EC 1.14.13.44) | protein | 530 | 37% helix, 22% strand | O06647 |
| D | 2-hydroxybiphenyl 3-monooxygenase (EC 1.14.13.44) | protein | 537 | 37% helix, 23% strand | O06647 |
Ligands and binding sites
- FDA · Dihydroflavine-adenine dinucleotide · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 179 | 0.83 | 0.97 | 21 | empty |
| 2 | 181 | 0.83 | 0.97 | 21 | empty |
| 3 | 1195 | 0.82 | 0.83 | 110 | FDA |
| 4 | 970 | 0.82 | 0.83 | 88 | FDA |
| 5 | 1157 | 0.79 | 0.81 | 92 | FDA |
Interfaces
4 interfaces between chains.
- A–C · 1349 Ų buried · 20 hydrogen bonds · protein-protein
- B–D · 1253 Ų buried · 20 hydrogen bonds · protein-protein
- B–C · 1055 Ų buried · 12 hydrogen bonds · protein-protein
- A–D · 1042 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 4CY8 · 2-hydroxybiphenyl 3-monooxygenase (HbpA) 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 O06647
- Elsewhere: RCSB PDB 4CY8 · PDBe 4CY8 · UniProt O06647
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