MolNFT v1 · #94549 · protein

Crystal structure of influenza a neuraminidase N3-H274Y complexed with zanamivir

4I00: “Crystal structure of influenza a neuraminidase N3-H274Y complexed with zanamivir”. X-ray diffraction, 4 ligands (ZMR, NAG, FUC), 2 pockets (best druggability 0.55). MolNFT v1 #94549 on GenesisL1: 3D structure, binding sites and…

PDB: 4I00
Type: protein
Length: 388 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Neuraminidase
UniProt: A9YN63
Ligands: ZMR, NAG, FUC, CA
Pockets: 2 · best druggability 0.55

Structure

x-ray diffraction · 1 distinct chain · 2% helix, 47% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Neuraminidase	protein	388	2% helix, 47% strand	A9YN63

Ligands and binding sites

ZMR · Zanamivir · ligand · chains A
NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 copies · chains A
FUC · alpha-L-fucopyranose · sugar · 2 copies · chains A
CA · Calcium ion · metal · 2 copies · chains A

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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	197	0.55	0.80	35	ZMR
2	71	0.39	0.78	18	empty

Modifications

Observed in the structure: 9 disulfide, 2 glycan (disulfide, N-glycosylation).

Compared structures

4I00 · Crystal structure of influenza A neuraminidase N3-H274Y complexed with zanamivir · 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 A9YN63
Elsewhere: RCSB PDB 4I00 · PDBe 4I00 · UniProt A9YN63

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