MolNFT v1 · #59213 · protein

Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor

3BR9 · RNA-directed RNA polymerase: “Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor”. X-ray diffraction, 1 ligand (DEY), 14 pockets (best druggability 0.81). MolNFT v1 #59213 on GenesisL1: 3D structure…

PDB: 3BR9
Type: protein
Length: 1,114 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: RNA-directed RNA polymerase
EC: 2.7.7.48
UniProt: P26663
Ligands: DEY
Pockets: 14 · best druggability 0.81

Structure

x-ray diffraction · 1 distinct chain · 49% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	RNA-directed RNA polymerase (EC 2.7.7.48)	protein	557	49% helix, 15% strand	P26663

Ligands and binding sites

DEY · (2R)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)propanamide · ligand · 2 copies · chains A, B

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

Pockets

14 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	1143	0.81	0.82	77	DEY
2	1142	0.80	0.81	79	DEY
3	1026	0.75	0.78	102	empty
4	281	0.66	0.82	38	empty
5	99	0.49	0.82	17	empty

Interfaces

1 interface between chains.

A–B · 639 Å² buried · 8 hydrogen bonds · protein-protein

Compared structures

3BR9 · Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazi Inhibitor · 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 3BR9 · PDBe 3BR9 · UniProt P26663

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