MolNFT v1 · #85096 · protein
Co-complex structure of NS3-4A protease with the inhibitory peptide CP5-46-a (synchrotron data)
4A1X · Nonstructural protein 4A, serine protease NS3: “Co-complex structure of NS3-4A protease with the inhibitory peptide CP5-46-a (synchrotron data)”. X-ray diffraction, 2 ligands (ZN, CL), 1 pocket (best druggability 0.37). MolNFT v1…
- PDB
- 4A1X
- Type
- protein
- Length
- 417 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nonstructural protein 4A, serine protease NS3; CP5-46-a peptide
- EC
- 3.4.21.98, 3.6.1.15, 3.6.4.13
- UniProt
- P26662
- Ligands
- ZN, CL
- Pockets
- 1 · best druggability 0.37
Structure
x-ray diffraction · 4 distinct chains · 13% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nonstructural protein 4A, serine protease NS3 (EC 3.4.21.98, 3.6.1.15, 3.6.4.13) | protein | 191 | 14% helix, 47% strand | P26662 |
| B | Nonstructural protein 4A, serine protease NS3 (EC 3.4.21.98, 3.6.1.15, 3.6.4.13) | protein | 194 | 14% helix, 45% strand | P26662 |
| C | CP5-46-a peptide | protein | 17 | 0% helix, 24% strand | — |
| D | CP5-46-a peptide | protein | 15 | 0% helix, 13% strand | — |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 141 | 0.37 | 0.72 | 25 | empty |
Interfaces
3 interfaces between chains.
- A–C · 939 Ų buried · 15 hydrogen bonds · protein-protein
- B–D · 866 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 29 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4A1X · Co-Complex structure of NS3-4A protease with the inhibitory peptide CP5-46-A (Synchrotron… · 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 P26662
- Elsewhere: RCSB PDB 4A1X · PDBe 4A1X · UniProt P26662
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