MolNFT v1 · #182288 · protein
Crystal structure of HCV NS3/4A D168A protease in complex with NR02-58
7MMG · NS3/4A protease: “Crystal structure of HCV NS3/4A D168A protease in complex with NR02-58”. X-ray diffraction, 3 ligands (ZK7, ARG, ZN), 3 pockets (best druggability 0.58). MolNFT v1 #182288 on GenesisL1: 3D structure, binding sites…
- PDB
- 7MMG
- Type
- protein
- Length
- 375 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NS3/4A protease
- EC
- 3.4.21.98
- UniProt
- A8DG50
- Ligands
- ZK7, ARG, ZN
- Pockets
- 3 · best druggability 0.58
Structure
x-ray diffraction · 2 distinct chains · 14% helix, 46% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NS3/4A protease (EC 3.4.21.98) | protein | 188 | 13% helix, 47% strand | A8DG50 |
| B | NS3/4A protease (EC 3.4.21.98) | protein | 187 | 15% helix, 45% strand | A8DG50 |
Ligands and binding sites
- ZK7 · 1-(trifluoromethyl)cyclobutyl {(2r,4s,6s,12z,13as,14ar, 16AS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14A-[(1-methylcyclopropane-1-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}carbamate · ligand · 2 copies · chains A, B
- ARG · Arginine · ligand · chains A
- 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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 386 | 0.58 | 0.75 | 50 | empty |
| 2 | 57 | 0.32 | 0.76 | 16 | empty |
| 3 | 54 | 0.28 | 0.75 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 129 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 7MMG · Crystal structure of HCV NS3/4A D168A protease in complex with NR02-58 · 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 A8DG50
- Elsewhere: RCSB PDB 7MMG · PDBe 7MMG · UniProt A8DG50
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