MolNFT v1 · #46910 · protein

Crystal structure of HCV NS3-4A R155K muntant

2OIN · Polyprotein: “Crystal structure of HCV NS3-4A R155K muntant”. X-ray diffraction, 1 ligand (ZN), 3 pockets (best druggability 0.57). MolNFT v1 #46910 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2OIN
Type: protein
Length: 369 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Polyprotein; NS4A peptide
UniProt: Q9ELS8
Ligands: ZN
Pockets: 3 · best druggability 0.57

Structure

x-ray diffraction · 4 distinct chains · 12% helix, 46% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Polyprotein	protein	151	12% helix, 49% strand	Q9ELS8
B	Polyprotein	protein	181	15% helix, 42% strand	Q9ELS8
C	NS4A peptide	protein	16	0% helix, 50% strand	—
D	NS4A peptide	protein	21	0% helix, 48% strand	—

Ligands and binding sites

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

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	110	0.57	0.85	19	empty
2	86	0.35	0.75	18	empty
3	55	0.26	0.73	15	empty

Interfaces

6 interfaces between chains.

B–D · 1279 Å² buried · 29 hydrogen bonds · protein-protein
A–C · 874 Å² buried · 15 hydrogen bonds · protein-protein
A–B · 467 Å² buried · 4 hydrogen bonds · protein-protein
C–D · 296 Å² buried · 4 hydrogen bonds · protein-protein
A–D · 201 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

2OIN · crystal structure of HCV NS3-4A R155K mutant · 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
Elsewhere: RCSB PDB 2OIN · PDBe 2OIN · UniProt Q9ELS8

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