EGFR_erlotinib_boltz2_hybrid-dock
P00533 · Epidermal growth factor receptor · erlotinib · family kinase · reference 1M17 · generated 2026-10-31T04:57:40+00:00
84.8
GOBSMACK score, validity gate passed
Scorecard
| Metric | Value | Grade | Weight | What it means |
|---|---|---|---|---|
| Ligand RMSD | 1.62 A | B | 34 | Close enough to be the same binding mode. Check the hinge H-bonds before trusting the details. |
| PLIP overlap | 0.56 | B | 22 | The predicted complex makes the crystal's interactions. |
| Pocket Ca RMSD | 1.21 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 | 0.82 | B | 11 | Pocket side chains are in the crystal rotamers. |
| Drift, last 200 ps | 0.27 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 |
| 721 | hydrophobic | hydrophobic | match |
| 764 | hydrophobic | hydrophobic | match |
| 766 | hydrophobic | hydrophobic | match |
| 768 | hydrophobic | hydrophobic | match |
| 769 | hbond | hbond | match |
| 773 | hbond | — | predicted only |
| 820 | hydrophobic | — | predicted only |
Provenance
| Job | gs_20260909_zho3oqr4hlem |
| 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 | 237.0 s |
| prep time | 2.0 s |
| dock time | 539.8 s |
| md time | 868.1 s |
| affinity time | 2286.3 s |
| summarise time | 49.1 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.