MolNFT v1 · #97442 · protein

HCV NS5B GT1B N316Y with GSK5852

4KE5 · HCV polymerase: “HCV NS5B GT1B N316Y with GSK5852”. X-ray diffraction, 1 ligand (1PV), 16 pockets (best druggability 0.81). MolNFT v1 #97442 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4KE5
Type: protein
Length: 1,095 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: HCV polymerase
EC: 2.7.7.48
UniProt: P26663
Ligands: 1PV
Pockets: 16 · best druggability 0.81

Structure

x-ray diffraction · 2 distinct chains · 49% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	HCV polymerase (EC 2.7.7.48)	protein	548	49% helix, 16% strand	P26663
B	HCV polymerase (EC 2.7.7.48)	protein	547	49% helix, 16% strand	P26663

Ligands and binding sites

1PV · [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid · ligand · 4 copies · chains A, B

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

Pockets

16 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	985	0.81	0.82	91	1PV
2	821	0.79	0.82	82	1PV
3	1064	0.74	0.77	65	empty
4	103	0.52	0.82	18	empty
5	83	0.49	0.82	15	empty

Interfaces

1 interface between chains.

A–B · 445 Å² buried · 9 hydrogen bonds · protein-protein

Compared structures

4KE5 · HCV NS5B GT1B N316Y with GSK5852 · 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 P26663
Elsewhere: RCSB PDB 4KE5 · PDBe 4KE5 · UniProt P26663

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