MolNFT v1 · #97875 · protein

Influenza neuraminidase in complex with antiviral compound (3S,4R,5R)- 4-(acetylamino)-3-carbamimidamido-5-(pentan-3-YLOXY)CYCLOHEX-1-ene-1- carboxylic acid

4KS2: “Influenza neuraminidase in complex with antiviral compound (3S,4R,5R)…”. X-ray diffraction, 2 ligands (1SJ, CA), 2 pockets (best druggability 0.64). MolNFT v1 #97875 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4KS2
Type: protein
Length: 389 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Neuraminidase
UniProt: Q0A480
Ligands: 1SJ, CA
Pockets: 2 · best druggability 0.64

Structure

x-ray diffraction · 1 distinct chain · 4% helix, 46% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Neuraminidase	protein	389	4% helix, 46% strand	Q0A480

Ligands and binding sites

1SJ · (3S,4R,5R)-4-(acetylamino)-3-carbamimidamido-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid · ligand · chains A
CA · Calcium ion · metal · 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	281	0.64	0.81	42	1SJ
2	67	0.29	0.73	17	empty

Modifications

Observed in the structure: 8 disulfide (disulfide).

Compared structures

4KS2 · Influenza Neuraminidase in complex with antiviral compound… · 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 Q0A480
Elsewhere: RCSB PDB 4KS2 · PDBe 4KS2 · UniProt Q0A480

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