MolNFT v1 · #142171 · protein
Crystal structure of the human coronavirus MERS HR1 motif in complex with pan-covs inhibitor EK1
5ZVK: “Crystal structure of the human coronavirus MERS HR1 motif in complex with pan-covs inhibitor EK1”. X-ray diffraction, 3 pockets (best druggability 0.73). MolNFT v1 #142171 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 5ZVK
- Type
- protein
- Length
- 301 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Human coronavirus MERS HR1 motif; Pan-cov inhibitory peptide EK1
- UniProt
- W6A0A7
- Pockets
- 3 · best druggability 0.73
Structure
x-ray diffraction · 4 distinct chains · 70% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Human coronavirus MERS HR1 motif | protein | 70 | 97% helix, 0% strand | W6A0A7 |
| a | Pan-cov inhibitory peptide EK1 | protein | 30 | 50% helix, 0% strand | — |
| b | Pan-cov inhibitory peptide EK1 | protein | 31 | 48% helix, 0% strand | — |
| c | Pan-cov inhibitory peptide EK1 | protein | 30 | 50% helix, 0% strand | — |
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 | 67 | 0.73 | 0.98 | 15 | empty |
| 2 | 50 | 0.38 | 0.81 | 14 | empty |
| 3 | 66 | 0.31 | 0.74 | 13 | empty |
Interfaces
9 interfaces between chains.
- B–a · 969 Ų buried · 12 hydrogen bonds · protein-protein
- A–a · 961 Ų buried · 14 hydrogen bonds · protein-protein
- C–c · 952 Ų buried · 12 hydrogen bonds · protein-protein
- B–b · 928 Ų buried · 13 hydrogen bonds · protein-protein
- C–b · 885 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 5ZVK · Crystal Structure of the Human Coronavirus MERS HR1 motif in complex with pan-CoVs… · 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 W6A0A7
- Elsewhere: RCSB PDB 5ZVK · PDBe 5ZVK · UniProt W6A0A7
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