MolNFT v1 · #88316 · protein
Crystal structure of H5 (VN1194) ASN186LYS/GLY143ARG mutant haemagglutinin
4CR0 · Hemagglutinin HA1: “Crystal structure of H5 (VN1194) ASN186LYS/GLY143ARG mutant haemagglutinin”. X-ray diffraction, 1 ligand (NAG), 4 pockets (best druggability 0.50). MolNFT v1 #88316 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4CR0
- Type
- protein
- Length
- 481 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hemagglutinin HA1; Hemagglutinin HA2
- UniProt
- Q6DQ34
- Ligands
- NAG
- Pockets
- 4 · best druggability 0.50
Structure
x-ray diffraction · 2 distinct chains · 23% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hemagglutinin HA1 | protein | 321 | 9% helix, 41% strand | Q6DQ34 |
| B | Hemagglutinin HA2 | protein | 160 | 50% helix, 14% strand | Q6DQ34 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 175 | 0.50 | 0.77 | 24 | empty |
| 2 | 65 | 0.41 | 0.80 | 16 | empty |
| 3 | 64 | 0.35 | 0.77 | 15 | empty |
| 4 | 53 | 0.26 | 0.73 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 2441 Ų buried · 32 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 4 glycan (disulfide, N-glycosylation).
Compared structures
- 4CR0 · Crystal Structure of H5 (VN1194) Asn186Lys/Gly143Arg Mutant Haemagglutinin · 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 Q6DQ34
- Elsewhere: RCSB PDB 4CR0 · PDBe 4CR0 · UniProt Q6DQ34
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