Research workbench
Crystal structure of HCV NS3/4A protease in complex with 5172-MCP1P3 (mk-5172 P1-P3 macrocyclic analogue)
Analyse Crystal structure of HCV NS3/4A protease in complex with 5172-MCP1P3 (mk-5172… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5EPN
- Type
- protein
- Length
- 197 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NS3 protease
- UniProt
- C1KIK8
- Ligands
- 5R2, ZN, SO4
- Pockets
- 3 · best druggability 0.41
Structure
x-ray diffraction · 1 distinct chain · 12% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NS3 protease | protein | 197 | 12% helix, 44% strand | C1KIK8 |
Ligands and binding sites
- 5R2 · 2-Methyl-2-propanyl {(2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)carbamoyl]-2-[(3-ethyl-7-methoxy-2-quinoxalinyl)oxy]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclop ropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate · ligand · chains A
- ZN · Zinc ion · metal · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 59 | 0.41 | 0.81 | 16 | empty |
| 2 | 70 | 0.33 | 0.75 | 16 | empty |
| 3 | 58 | 0.26 | 0.73 | 18 | empty |
Compared structures
- 5EPN · Crystal structure of HCV NS3/4A protease in complex with 5172-mcP1P3 (MK-5172 P1-P3… · 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 C1KIK8
- Elsewhere: RCSB PDB 5EPN · PDBe 5EPN · UniProt C1KIK8
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