MolNFT v1 · #39515 · protein
A comparison of the anti-rhinoviral drug binding pocket in HRV14 and HRV1A
2HWC · Human rhinovirus 14 coat protein (subunit VP1): “A comparison of the anti-rhinoviral drug binding pocket in HRV14 and HRV1A”. X-ray diffraction, 1 ligand (W54), 11 pockets (best druggability 0.78). MolNFT v1 #39515 on GenesisL1: 3D…
- PDB
- 2HWC
- Type
- protein
- Length
- 804 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Human rhinovirus 14 coat protein (subunit VP1); Human rhinovirus 14 coat protein (subunit…
- UniProt
- P03303
- Ligands
- W54
- Pockets
- 11 · best druggability 0.78
Structure
x-ray diffraction · 4 distinct chains · 11% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| 1 | Human rhinovirus 14 coat protein (subunit VP1) | protein | 273 | 10% helix, 33% strand | P03303 |
| 2 | Human rhinovirus 14 coat protein (subunit VP2) | protein | 255 | 15% helix, 37% strand | P03303 |
| 3 | Human rhinovirus 14 coat protein (subunit VP3) | protein | 236 | 9% helix, 32% strand | P03303 |
| 4 | Human rhinovirus 14 coat protein (subunit VP4) | protein | 40 | 18% helix, 3% strand | P03303 |
Ligands and binding sites
- W54 · 5-(5-(2,6-dichloro-4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl isoxazole · ligand · chains 1, 3
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 342 | 0.78 | 0.88 | 45 | W54 |
| 2 | 190 | 0.52 | 0.78 | 32 | empty |
| 3 | 174 | 0.47 | 0.76 | 35 | empty |
| 4 | 143 | 0.43 | 0.75 | 30 | empty |
| 5 | 118 | 0.41 | 0.76 | 21 | empty |
Interfaces
6 interfaces between chains.
- 1–3 · 4121 Ų buried · 69 hydrogen bonds · protein-protein
- 1–2 · 2103 Ų buried · 42 hydrogen bonds · protein-protein
- 2–3 · 1695 Ų buried · 14 hydrogen bonds · protein-protein
- 1–4 · 953 Ų buried · 14 hydrogen bonds · protein-protein
- 3–4 · 898 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 2HWC · A comparison of the anti-rhinoviral drug binding pocket in HRV14 and HRV1A · the same entry in another collection · chain 1 against 1, 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 P03303
- Elsewhere: RCSB PDB 2HWC · PDBe 2HWC · UniProt P03303
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