Research workbench
Crystal structure of a hpiv haemagglutinin-neuraminidase-inhibitor complex
Analyse Crystal structure of a hpiv haemagglutinin-neuraminidase-inhibitor complex in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5KV9
- Type
- protein
- Length
- 430 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemagglutinin-neuraminidase
- EC
- 3.2.1.18
- UniProt
- G8G134
- Ligands
- I57, NAG, CA
- Pockets
- 6 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 5% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Hemagglutinin-neuraminidase (EC 3.2.1.18) | protein | 430 | 5% helix, 45% strand | G8G134 |
Ligands and binding sites
- I57 · 2,6-anhydro-3,4,5-trideoxy-5-[(2-methylpropanoyl) amino]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-D-galacto-non-2-en onic acid · ligand · chains B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains B
- CA · Calcium ion · metal · chains B
- EDO · 1,2-ethanediol · additive · 3 copies · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 392 | 0.66 | 0.80 | 41 | I57 |
| 2 | 150 | 0.57 | 0.82 | 28 | empty |
| 3 | 88 | 0.39 | 0.77 | 19 | empty |
| 4 | 67 | 0.35 | 0.77 | 16 | empty |
| 5 | 68 | 0.33 | 0.76 | 17 | EDO |
Modifications
Observed in the structure: 7 disulfide, 2 glycan (disulfide, N-glycosylation).
Compared structures
- 5KV9 · Crystal structure of a hPIV haemagglutinin-neuraminidase-inhibitor complex · the same entry in another collection · chain B against B, 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 G8G134
- Elsewhere: RCSB PDB 5KV9 · PDBe 5KV9 · UniProt G8G134
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