MolNFT v1 · #39438 · protein

N1 neuraminidase in complex with oseltamivir 1

2HU0: “N1 neuraminidase in complex with oseltamivir 1”. X-ray diffraction, 1 ligand (G39), 20 pockets (best druggability 0.70). MolNFT v1 #39438 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2HU0
Type: protein
Length: 3,080 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Neuraminidase
UniProt: Q6DPL2
Ligands: G39
Pockets: 20 · best druggability 0.70

Structure

x-ray diffraction · 1 distinct chain · 3% helix, 45% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D, E, F, G, H	Neuraminidase	protein	385	3% helix, 45% strand	Q6DPL2

Ligands and binding sites

G39 · (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy) cyclohex-1-ene-1-carboxylic acid · ligand · chains B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	414	0.70	0.82	57	empty
2	405	0.68	0.81	51	empty
3	418	0.68	0.80	58	empty
4	385	0.68	0.81	58	empty
5	376	0.68	0.81	53	empty

Interfaces

12 interfaces between chains.

A–D · 1634 Å² buried · 19 hydrogen bonds · protein-protein
E–G · 1634 Å² buried · 17 hydrogen bonds · protein-protein
B–C · 1632 Å² buried · 22 hydrogen bonds · protein-protein
B–D · 1632 Å² buried · 21 hydrogen bonds · protein-protein
F–G · 1626 Å² buried · 19 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 64 disulfide (disulfide).

Compared structures

2HU0 · N1 neuraminidase in complex with oseltamivir 1 · the same entry in another collection · chain E against E, 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 Q6DPL2
Elsewhere: RCSB PDB 2HU0 · PDBe 2HU0 · UniProt Q6DPL2

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