MolNFT v1 · #106668 · protein

NS5B in complex with lactam-thiophene carboxylic acids

4TLR: “NS5B in complex with lactam-thiophene carboxylic acids”. X-ray diffraction, 2 ligands (33H, 79Z), 5 pockets (best druggability 0.83). MolNFT v1 #106668 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4TLR
Type: protein
Length: 564 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: NS5B
EC: 2.7.7.48
Ligands: 33H, 79Z
Pockets: 5 · best druggability 0.83

Structure

x-ray diffraction · 1 distinct chain · 48% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	NS5B (EC 2.7.7.48)	protein	564	48% helix, 16% strand	—

Ligands and binding sites

33H · 3-{(2R,5R)-5-cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxomorpholin-4-yl}-5-(3,3-dimethylbut-1-yn-1-yl)thiophene-2-carboxylic acid · ligand · chains A
79Z · 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide · ligand · chains A

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

Pockets

5 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	1071	0.83	0.83	92	79Z
2	151	0.52	0.79	20	empty
3	92	0.41	0.78	23	empty
4	129	0.41	0.75	20	33H
5	58	0.30	0.75	17	empty

Modifications

Observed in the structure: 1 disulfide (disulfide).

Compared structures

4TLR · NS5b in complex with lactam-thiophene carboxylic acids · 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
Elsewhere: RCSB PDB 4TLR · PDBe 4TLR

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