MolNFT v1 · #46678 · protein

Discovery of the HCV NS3/4A protease inhibitor SCH503034. key steps in structure-based optimization

2OBQ · Hepatitis C virus: “Discovery of the HCV NS3/4A protease inhibitor SCH503034. key steps in structure-based optimization”. X-ray diffraction, 1 ligand (ZN), 3 pockets (best druggability 0.62). MolNFT v1 #46678 on GenesisL1: 3D…

PDB: 2OBQ
Type: protein
Length: 369 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Hepatitis C virus
UniProt: Q9ELS8, P27958
Ligands: ZN
Pockets: 3 · best druggability 0.62

Structure

x-ray diffraction · 4 distinct chains · 11% helix, 48% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Hepatitis C virus	protein	180	14% helix, 44% strand	Q9ELS8
B	Hepatitis C virus	protein	22	0% helix, 45% strand	P27958
C	Hepatitis C virus	protein	151	10% helix, 51% strand	Q9ELS8
D	Hepatitis C virus	protein	16	0% helix, 56% strand	P27958

Ligands and binding sites

ZN · Zinc ion · metal · 2 copies · chains A, C

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

Pockets

3 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	78	0.62	0.90	19	empty
2	105	0.42	0.77	21	empty
3	61	0.36	0.78	16	empty

Interfaces

6 interfaces between chains.

A–B · 1237 Å² buried · 32 hydrogen bonds · protein-protein
C–D · 856 Å² buried · 14 hydrogen bonds · protein-protein
A–C · 458 Å² buried · 4 hydrogen bonds · protein-protein
B–D · 313 Å² buried · 6 hydrogen bonds · protein-protein
B–C · 222 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

2OBQ · Discovery of the HCV NS3/4A Protease Inhibitor SCH503034. Key Steps in Structure-Based… · 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 Q9ELS8
Every structure of UniProt P27958
Elsewhere: RCSB PDB 2OBQ · PDBe 2OBQ · UniProt Q9ELS8 · UniProt P27958

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