EGFR_erlotinib_boltz2_flex-dock
P00533 · Epidermal growth factor receptor · erlotinib · family kinase · reference 1M17 · generated 2026-10-31T03:50:35+00:00
49.6
GOBSMACK score, validity gate passed
Scorecard
| Metric | Value | Grade | Weight | What it means |
|---|---|---|---|---|
| Ligand RMSD | 8.58 A | F | 34 | The pose is not the crystal pose. Check the box centre first: this usually means the wrong site, not a scoring failure. |
| PLIP overlap | 0.20 | F | 22 | The interaction pattern does not match the crystal even where the ligand overlaps. Check protonation and the tautomer you docked. |
| Pocket Ca RMSD | 1.33 A | C | 17 | The pocket backbone has moved. Check whether the model was apo-like; note that MD has never been observed to close this gap. |
| chi1 agreement | 0.69 | C | 11 | Roughly a third of the pocket side chains are in a different rotamer. Flexible docking on those residues is the usual fix. |
| Drift, last 200 ps | 0.20 A | A | 11 | The ligand stayed where docking put it for the whole run. |
Binding mode
PredictedI
CrystalI
Binding mode matchesBoth the prediction and the crystal are I.
Interactions
| Residue | MD final | Crystal | Status |
|---|---|---|---|
| 694 | — | hydrophobic | missed |
| 702 | hydrophobic | — | predicted only |
| 719 | hydrophobic | — | predicted only |
| 721 | hbond | hydrophobic | predicted only |
| 764 | — | hydrophobic | missed |
| 766 | — | hydrophobic | missed |
| 768 | hydrophobic | hydrophobic | match |
| 769 | — | hbond | missed |
| 820 | hydrophobic | — | predicted only |
Provenance
| Job | gs_20260909_jq5tpzjs2xf6 |
| Analysis | 32.5 s on the server |
| gobsmacked_run | 1.0.0 |
| python | 3.11.16 |
| platform | Darwin arm64 |
| rdkit | 2026.03.1 |
| openmm | 8.6 |
| mdtraj | 1.11.1 |
| torch | 2.10.0 |
| pdbfixer | installed |
| openmmforcefields | 0.16.0 |
| pandadock | v4.1.1 |
| fold time | 233.1 s |
| prep time | 0.9 s |
| dock time | 2564.8 s |
| md time | 817.9 s |
| affinity time | 2284.6 s |
| summarise time | 51.4 s |
Cite: GOBSMACKED (github.com/bellcheddar/GOBSMACKED), PandaDock (Panda 2026, doi:10.64898/2026.08.19.745667), PLIP (Adasme 2021, doi:10.1093/nar/gkab294), OpenMM (Eastman 2024, doi:10.1021/acs.jpcb.3c06662), ESMFold (Lin 2023, doi:10.1126/science.ade2574), KLIFS (Kanev 2021, doi:10.1093/nar/gkaa895), GPCRdb (Pandy-Szekeres 2023, doi:10.1093/nar/gkac1013). Full list on the About page.