MolNFT v1 · #160385 · protein
Crystal structure of HCV NS3/4A D168A protease in complex with P4-P5-6 (NR03-68)
6PIU · NS3 protease: “Crystal structure of HCV NS3/4A D168A protease in complex with P4-P5-6 (NR03-68)”. X-ray diffraction, 2 ligands (OL7, ZN), 2 pockets (best druggability 0.41). MolNFT v1 #160385 on GenesisL1: 3D structure, binding…
- PDB
- 6PIU
- Type
- protein
- Length
- 197 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NS3 protease
- UniProt
- A0A0B4WYC6
- Ligands
- OL7, ZN
- Pockets
- 2 · best druggability 0.41
Structure
x-ray diffraction · 1 distinct chain · 12% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NS3 protease | protein | 197 | 12% helix, 45% strand | A0A0B4WYC6 |
Ligands and binding sites
- OL7 · Methyl [(1S)-1-cyclohexyl-2-{[(2r,6s,12z,13as,14ar, 16AS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14A-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13A,14,14A,15,16,16A-hexadecahydrocyclopropa[e]pyrrolo[1,2-A][1, 4]diazacyclopentadecin-6-yl]amino}-2-oxoethyl]carbamate · ligand · chains A
- ZN · Zinc ion · metal · chains A
- EDO · 1,2-ethanediol · additive · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 51 | 0.41 | 0.82 | 16 | empty |
| 2 | 70 | 0.32 | 0.75 | 15 | empty |
Compared structures
- 6PIU · Crystal structure of HCV NS3/4A D168A protease in complex with P4-P5-6 (NR03-68) · 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 A0A0B4WYC6
- Elsewhere: RCSB PDB 6PIU · PDBe 6PIU · UniProt A0A0B4WYC6
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