B2AR_carazolol_dock
P07550 · Beta-2 adrenergic receptor · carazolol · family gpcr · reference 2RH1 · generated 2026-10-31T03:50:35+00:00
83.2
GOBSMACK score, validity gate passed
Scorecard
| Metric | Value | Grade | Weight | What it means |
|---|---|---|---|---|
| Ligand RMSD | 2.84 A | C | 34 | Right pocket, wrong detail: often a flipped ring or a shifted solvent-exposed arm. Compare the interaction fingerprints. |
| PLIP overlap | 0.50 | C | 22 | About half the crystal contacts are reproduced. Look at which type is missing: a lost hydrogen bond and a lost hydrophobic contact mean different things. |
| Pocket Ca RMSD | 0.77 A | A | 17 | The pocket backbone matches the crystal, so the ligand had somewhere correct to bind. |
| chi1 agreement | 0.90 | A | 11 | Pocket side chains are in the crystal rotamers. |
| Drift, last 200 ps | 0.06 A | A | 11 | The ligand stayed where docking put it for the whole run. |
Binding mode
Predictedorthosteric
Crystalorthosteric
Binding mode matchesBoth the prediction and the crystal are orthosteric.
Interactions
| Residue | MD final | Crystal | Status |
|---|---|---|---|
| 93 | hydrophobic | — | predicted only |
| 94 | hydrophobic | — | predicted only |
| 109 | hydrophobic | hydrophobic | match |
| 113 | hbond | hbond | match |
| 114 | — | hydrophobic | missed |
| 117 | — | hydrophobic | missed |
| 193 | — | hydrophobic | missed |
| 199 | — | hydrophobic | missed |
| 286 | hydrophobic | — | predicted only |
| 289 | — | hydrophobic | missed |
| 290 | — | pi stacking | missed |
| 309 | hydrophobic | — | predicted only |
| 312 | hbond | hbond | match |
| 313 | hydrophobic | — | predicted only |
| 316 | — | hbond | missed |
Provenance
| Job | gs_20260910_453twmkb6yns |
| Analysis | 33.6 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 | 0.0 s |
| prep time | 1.5 s |
| dock time | 213.3 s |
| md time | 5953.1 s |
| affinity time | 4278.3 s |
| summarise time | 60.0 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.