MolNFT v1 · #52977 · protein
Structure of human adenovirus serotype 37 fibre head in complex with a sialic acid derivative, O-methyl 5-N- methoxycarbonyl -3,5-dideoxy- D-glycero-a-D-galacto-2-nonulopyranosylonic acid
2WGU · Fiber protein: “Structure of human adenovirus serotype 37 fibre head in complex with a sialic acid derivative, O-methyl 5-N…”. X-ray diffraction, 2 ligands (42D, ZN), 2 pockets (best druggability 0.69). MolNFT v1 #52977 on…
- PDB
- 2WGU
- Type
- protein
- Length
- 551 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fiber protein
- UniProt
- Q64823
- Ligands
- 42D, ZN
- Pockets
- 2 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 3% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fiber protein | protein | 185 | 3% helix, 44% strand | Q64823 |
| B, C | Fiber protein | protein | 183 | 3% helix, 44% strand | Q64823 |
Ligands and binding sites
- 42D · 3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid · ligand · 3 copies · chains A, B, C
- ZN · Zinc ion · metal · 3 copies · chains C, A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 386 | 0.69 | 0.81 | 41 | empty |
| 2 | 116 | 0.40 | 0.76 | 20 | empty |
Interfaces
3 interfaces between chains.
- B–C · 1074 Ų buried · 18 hydrogen bonds · protein-protein
- A–B · 1066 Ų buried · 22 hydrogen bonds · protein-protein
- A–C · 1061 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 2WGU · Structure of human adenovirus serotype 37 fibre head in complex with a sialic acid… · 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 Q64823
- Elsewhere: RCSB PDB 2WGU · PDBe 2WGU · UniProt Q64823
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