MolNFT v1 · #49665 · protein

Crystal structure of HCV NS3-4A V36M mutant

2QV1: “Crystal structure of HCV NS3-4A V36M mutant”. X-ray diffraction, 1 ligand (ZN), 3 pockets (best druggability 0.56). MolNFT v1 #49665 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2QV1
Type: protein
Length: 369 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: NS3; Peptide
UniProt: A1Z094
Ligands: ZN
Pockets: 3 · best druggability 0.56

Structure

x-ray diffraction · 4 distinct chains · 12% helix, 47% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	NS3	protein	151	12% helix, 51% strand	A1Z094
B	NS3	protein	181	15% helix, 42% strand	A1Z094
C	Peptide	protein	16	0% helix, 56% strand	—
D	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	106	0.56	0.85	20	empty
2	50	0.38	0.81	15	empty
3	83	0.35	0.75	19	empty

Interfaces

6 interfaces between chains.

B–D · 1272 Å² buried · 27 hydrogen bonds · protein-protein
A–C · 880 Å² buried · 16 hydrogen bonds · protein-protein
A–B · 453 Å² buried · 4 hydrogen bonds · protein-protein
C–D · 287 Å² buried · 5 hydrogen bonds · protein-protein
B–C · 203 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

2QV1 · Crystal structure of HCV NS3-4A V36M 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 A1Z094
Elsewhere: RCSB PDB 2QV1 · PDBe 2QV1 · UniProt A1Z094

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