B2AR_carazolol_boltz2_flex-dock
P07550 · Beta-2 adrenergic receptor · carazolol · family gpcr · reference 2RH1 · generated 2026-10-31T02:35:48+00:00
84.1
GOBSMACK score, validity gate passed
Scorecard
| Metric | Value | Grade | Weight | What it means |
|---|---|---|---|---|
| Ligand RMSD | 1.41 A | B | 34 | Close enough to be the same binding mode. Check the hinge H-bonds before trusting the details. |
| PLIP overlap | 0.54 | 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 | 0.84 A | B | 17 | The pocket backbone matches the crystal, so the ligand had somewhere correct to bind. |
| chi1 agreement | 0.83 | 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
Predictedorthosteric
Crystalorthosteric
Binding mode matchesBoth the prediction and the crystal are orthosteric.
Interactions
| Residue | MD final | Crystal | Status |
|---|---|---|---|
| 109 | hydrophobic | hydrophobic | match |
| 110 | hydrophobic | — | predicted only |
| 113 | hbond | hbond | match |
| 114 | hydrophobic | hydrophobic | match |
| 117 | hydrophobic | hydrophobic | match |
| 193 | hydrophobic | hydrophobic | match |
| 199 | — | hydrophobic | missed |
| 204 | hbond | — | predicted only |
| 289 | — | hydrophobic | missed |
| 290 | hydrophobic | pi stacking | predicted only |
| 312 | hbond | hbond | match |
| 316 | hbond | hbond | match |
Provenance
| Job | gs_20260910_lutzsft3hfh4 |
| Analysis | 43.6 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 | 381.6 s |
| prep time | 1.5 s |
| dock time | 1090.1 s |
| md time | 3408.6 s |
| affinity time | 5456.0 s |
| summarise time | 58.3 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.