Table 1. Protein scaffolds identified for HCV glycoprotein E1 antigenic site 314–324a.
# | PDB ID | Chain | Selection | Nres | Nali | Cα RMSD (Å) | TM-score | SA ratio | Clash | Fitting | Votes |
---|---|---|---|---|---|---|---|---|---|---|---|
1 | 1JKO | C | Meta-server | 46 | 10 | 0.41 | 0.32 | 0.39 | 0.00 | TM-align (F) | 2 |
2 | 1LQV | C | Meta-server | 33 | 11 | 0.57 | 0.33 | 0.62 | 1.53 | TM-align (F) | 4 |
3 | 1VQO | U | Meta-server | 53 | 10 | 1.59 | N/Ac | 0.57 | 0.00 | MAMMOTH | 3 |
4 | 1XU2 | R | Meta-server | 36 | 11 | 1.24 | 0.26 | 0.82 | 1.11 | TM-align (F) | 3 |
5 | 2F60 | K | Meta-server | 60 | 11 | 0.28 | 0.31 | 0.56 | 1.05 | TM-align (F) | 4 |
6 | 3CA7b | A | Cysteine knot | 50 | 8 | 0.25 | 0.26 | 0.55 | 2.69 | TM-align (F) | − |
7 | 3E8Y | X | Meta-server | 30 | 10 | 0.24 | 0.42 | 0.63 | 4.67 | TM-align (F) | 2 |
8 | 3F2U | A | Meta-server | 51 | 11 | 1.23 | 0.31 | 0.70 | 0.00 | TM-align (F) | 3 |
9 | 3G7L | A | Meta-server | 55 | 10 | 0.16 | 0.30 | 0.67 | 1.99 | TM-align (F) | 3 |
10 | 3R8S | Z | Meta-server | 58 | 11 | 0.49 | 0.30 | 0.57 | 0.00 | TM-align (F) | 4 |
aListed items include scaffold index, PDB identifier, selection method, chain name, number of residues in the scaffold, number of scaffold residues aligned to the epitope, Cα RMSD of aligned residues, solvent accessibility ratio of the epitope-matching region in the scaffold context versus the epitope alone, scaffold-antibody clash score after docking the scaffold into the epitope-antibody complex, fitting algorithm used in the scaffold docking, and the number of algorithmic votes each scaffold received.
bSelected from the “cysteine knot” structural superfamily or a set of scaffolds identified for the HIV-1 epitope at the V3 base recognized by a broadly neutralizing antibody PGT128 (Ref. 41).
cTM-score was only calculated for the scaffolds identified and fitted by TM-align and SPalign, which provide TM-score as part of the output.