MolNFT v1 · #10563 · protein

Structures of aromatic inhibitors of influenza virus neuraminidase

1IVB · Influenza virus B/LEE/40 neuraminidase: “Structures of aromatic inhibitors of influenza virus neuraminidase”. X-ray diffraction, 3 ligands (ST1, NAG, CA), 2 pockets (best druggability 0.79). MolNFT v1 #10563 on GenesisL1: 3D…

PDB: 1IVB
Type: protein
Length: 390 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Influenza virus B/LEE/40 neuraminidase
EC: 3.2.1.18
UniProt: P03474
Ligands: ST1, NAG, CA
Pockets: 2 · best druggability 0.79

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Influenza virus B/LEE/40 neuraminidase (EC 3.2.1.18)	protein	390	1% helix, 47% strand	P03474

Ligands and binding sites

ST1 · 4-(acetylamino)-3-hydroxy-5-nitrobenzoic acid · ligand · chains A
NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 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, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	127	0.79	0.97	28	empty
2	131	0.50	0.80	22	ST1

Modifications

Observed in the structure: 8 disulfide, 1 glycan (disulfide, N-glycosylation).

Compared structures

1IVB · Structures of aromatic inhibitors of influenza virus neuraminidase · 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 P03474
Elsewhere: RCSB PDB 1IVB · PDBe 1IVB · UniProt P03474

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