2'-O-methyltransferase nsp16
UniProt ITasser SWISS Models alphafold D3Targets-2019-nCoVMethyltransferase that mediates mRNA cap 2'-O-ribose methylation to the 5'-cap structure of viral mRNAs. N7-methyl guanosine cap is a prerequisite for binding of nsp16. Therefore plays an essential role in viral mRNAs cap methylation which is essential to evade immune system.
Models/PDB
No model built for protein with good structural coverage represented in PDB
| Models/PDB | Model Chains_ID | Selected Templates | Model-Quality (MolProbity) | PDB Coverage | Model Coverage | Sequence Length | Oligomer States | Oligomer Interfaces | Model information |
|---|---|---|---|---|---|---|---|---|---|
| X-RAY_6W4H | A | 6W4H; Solved experimentally with good Coverage; | NA | 100% | 0.00% | 298 | Hetero 2-mer |
NA |
NA |
Binding Site Predictions
The fpocket calculation in this table only for structure present in the Model/PDB table above.
| fpocket | pocket score | drug score | hydrophobicity score | polarity score |
|---|---|---|---|---|
| pocket8_nsp16 | 12.8164 | 0.6517 | 46.2222 | 2 |
| pocket11_nsp16 | 10.63 | 0.0144 | 24.0833 | 6 |
| pocket5_nsp16 | 16.5571 | 0.0119 | 0.1538 | 11 |
| pocket3_nsp16 | 22.7789 | 0.0763 | 32.2941 | 10 |
| pocket17_nsp16 | 7.5495 | 0.013 | 24.1429 | 3 |
| pocket9_nsp16 | 12.298 | 0.0227 | 30.5455 | 6 |
| pocket10_nsp16 | 11.5091 | 0.0149 | 17.7143 | 9 |
| pocket4_nsp16 | 21.2649 | 0.029 | 27.8125 | 8 |
| pocket2_nsp16 | 26.4313 | 0.0757 | 29.5 | 8 |
| pocket16_nsp16 | 8.4429 | 0.0045 | -23.75 | 4 |
| pocket13_nsp16 | 9.4895 | 0.8701 | 84.2 | 0 |
| pocket7_nsp16 | 14.2798 | 0.0135 | 10.5 | 9 |
| pocket18_nsp16 | 7.4872 | 0.0794 | 51.4 | 4 |
| pocket1_nsp16 | 26.4779 | 0.2274 | 18.2308 | 8 |
| pocket15_nsp16 | 8.6616 | 0.0119 | 22.6667 | 5 |
| pocket12_nsp16 | 10.0519 | 0.013 | 22.0833 | 5 |
| pocket6_nsp16 | 14.784 | 0.028 | 32.4615 | 8 |
| pocket19_nsp16 | 7.2854 | 0.0249 | 34.2308 | 6 |
| pocket0_nsp16 | 40.5723 | 0.1295 | 8.5455 | 18 |
| pocket14_nsp16 | 9.3778 | 0.0331 | 38.1111 | 5 |
UniProt Viewer
Other PDB Hits
| ID | Method | Resolution Å | Chains | Links |
|---|---|---|---|---|
| 7bq7 | X-RAY | 2.37 | A |
PDBe
RCSB PDB |
| 6xkm | X-RAY | 2.25 | A |
PDBe
RCSB PDB |
| 7c2j | X-RAY | 2.8 | A |
PDBe
RCSB PDB |
| 6wvn | X-RAY | 2 | A |
PDBe
RCSB PDB |
| 6wrz | X-RAY | 2.25 | A |
PDBe
RCSB PDB |
| 6wq3 | X-RAY | 2.1 | B |
PDBe
RCSB PDB |
| 6w75 | X-RAY | 1.95 | A |
PDBe
RCSB PDB |
| 6yz1 | X-RAY | 2.4 | A,B |
PDBe
RCSB PDB |
| 6w61 | X-RAY | 2 | A,B |
PDBe
RCSB PDB |
| 6w4h | X-RAY | 1.8 | A,B |
PDBe
RCSB PDB |
| 7c2i | X-RAY | 2.5 | A,B |
PDBe
RCSB PDB |
| 6wks | CRYO_EM | 1.8 | AAA,BBB |
PDBe
RCSB PDB |
| 6wkq | X-RAY | 1.9 | A,B |
PDBe
RCSB PDB |
| 6wjt | X-RAY | 2 | A |
PDBe
RCSB PDB |
| 7jpe | X-RAY | 2.18 | A, B |
PDBe
RCSB PDB |
| 7jib | X-RAY | 2.65 | A, B |
PDBe
RCSB PDB |
| 7jhe | X-RAY | 2.25 | A, B |
PDBe
RCSB PDB |
| 7jz0 | X-RAY | 2.15 | A, C, A, C, B, D, E, F; |
PDBe
RCSB PDB |
| 7jyy | X-RAY | 2.05 | A, C, A, C, B, D, E, F; |
PDBe
RCSB PDB |
Virtual Screening ligands Docking
| Docking Structure | pdb | Ligand Name | glide_gscore | MMGBSA_ΔG_Bind | docking_score |
|---|---|---|---|---|---|
| NSP-16-6WKQ-FDA_1 | 6WKQ | PROTOKYLOL | -12 | -36.67 | -11.99 |
| NSP-16-6WKQ-FDA_2 | 6WKQ | ISOETHARINE | -11.41 | -51.5 | -11.41 |
| NSP-16-6WKQ-FDA_3 | 6WKQ | FORMOTEROL | -11.4 | -56.42 | -11.39 |
| NSP-16-6WKQ-FDA_4 | 6WKQ | PROTOKYLOL | -11.2 | -43.82 | -11.19 |
| NSP-16-6WKQ-FDA_5 | 6WKQ | FORMOTEROL | -11.13 | -53.45 | -11.12 |
Protein-Protein Interactions
We have mapped SARS CoV-2 human Protein-Protein Interactions from A SARS-CoV-2 protein interaction map reveals targets for drug repurposing human drug target interacted with SARS CoV-2 are highlighted in black arrow.
