Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
py3Dmol interaction viewer
Left: interactive complex viewer. Right: clickable PLIP-like interaction summary. Clicking an interaction thickens and highlights it in the 3D view.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Good LE (-0.375 kcal/mol/HA)
✓ Good fit quality (FQ -3.58)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (20.2 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-10.880
kcal/mol
LE
-0.375
kcal/mol/HA
Fit Quality
-3.58
FQ (Leeson)
HAC
29
heavy atoms
MW
394
Da
LogP
2.53
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 20.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 3
Clashes 16
Severe clashes 4
| Final rank | 12.696086250357059 | Score | -10.8795 |
|---|---|---|---|
| Inter norm | -0.73911 | Intra norm | 0.288362 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 5 |
| Artifact reason | excluded; geometry warning; 15 clashes; 4 protein clashes; high strain Δ 22.3 | ||
| Residues | A:ALA34;A:ARG100;A:ARG59;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:SER89;A:THR86;A:TYR166;A:VAL32;A:VAL33 | ||
Protein summary
223 residues
| Protein target | T06 | Atoms | 3452 |
|---|---|---|---|
| Residues | 223 | Chains | 1 |
| Residue summary | ARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 8RHT | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 6 |
| IFP residues | A:ALA34; A:ASP54; A:HIS182; A:ILE160; A:ILE47; A:LEU90; A:LEU97; A:MET55; A:NDP301; A:PHE233; A:PHE58; A:PHE94; A:PRO91; A:SER89; A:THR184; A:THR86; A:TRP49; A:TYR166; A:TYR57; A:VAL32; A:VAL33 | ||
| Current overlap | 15 | Native recall | 0.71 |
| Jaccard | 0.65 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
Hydrogen bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
Hydrophobic contacts
Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB role recall | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1077 | 5.003438419027329 | -1.04612 | -27.0807 | 11 | 23 | 0 | 0.00 | 0.00 | - | no | Open |
| 1604 | 5.1910895123134075 | -0.815377 | -21.9974 | 6 | 15 | 1 | 0.05 | 0.00 | - | no | Open |
| 1608 | 5.33148680171199 | -0.767169 | -27.1261 | 7 | 16 | 1 | 0.05 | 0.00 | - | no | Open |
| 1163 | 5.551448951917198 | -0.77159 | -16.3561 | 4 | 16 | 14 | 0.67 | 0.00 | - | no | Open |
| 1605 | 5.595679038556167 | -0.763376 | -19.0878 | 5 | 21 | 1 | 0.05 | 0.00 | - | no | Open |
| 1698 | 5.762804483422982 | -0.580681 | -8.8695 | 9 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1606 | 5.931587814186224 | -0.628975 | -14.4266 | 6 | 18 | 1 | 0.05 | 0.00 | - | no | Open |
| 1164 | 6.094346852211321 | -0.766971 | -10.1997 | 3 | 18 | 16 | 0.76 | 0.00 | - | no | Open |
| 1162 | 6.444413830024239 | -0.835369 | -9.13326 | 4 | 17 | 14 | 0.67 | 0.00 | - | no | Open |
| 1166 | 6.475041900743294 | -0.836178 | -14.6246 | 4 | 16 | 14 | 0.67 | 0.00 | - | no | Open |
| 1695 | 6.640473401922036 | -0.750944 | -17.3946 | 7 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1194 | 7.497948552462457 | -0.989691 | -18.8202 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1607 | 6.386067244284125 | -0.781274 | -20.0784 | 3 | 17 | 1 | 0.05 | 0.00 | - | yes | Open |
| 1693 | 6.862943417541378 | -0.607459 | -13.793 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1081 | 7.351840382609471 | -0.99993 | -24.2698 | 9 | 23 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1193 | 8.30331011879626 | -1.03911 | -20.7889 | 8 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1694 | 8.838393030440574 | -0.646642 | -17.0159 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1198 | 8.936511162310344 | -0.9705 | -20.3664 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1603 | 9.05979073358385 | -0.745663 | -19.6442 | 12 | 16 | 1 | 0.05 | 0.00 | - | yes | Open |
| 1195 | 9.180771122448231 | -0.98797 | -20.7422 | 7 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1197 | 9.58358171648457 | -0.901259 | -8.96109 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1076 | 9.681030475258796 | -0.933328 | -19.2815 | 6 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1697 | 9.696589521284785 | -0.583552 | -16.0209 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1696 | 10.07190966349914 | -0.726935 | -18.2131 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1196 | 10.208847296040425 | -0.977842 | -16.8413 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1080 | 10.389098008978085 | -1.07129 | -19.5439 | 6 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1078 | 11.897146124212874 | -1.01195 | -18.6481 | 8 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1079 | 12.37917067131761 | -0.953674 | -14.2889 | 8 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1165 | 12.644067386113937 | -0.776387 | -2.86358 | 4 | 15 | 13 | 0.62 | 0.00 | - | yes | Open |
| 1167 | 12.696086250357059 | -0.73911 | -10.8795 | 5 | 17 | 15 | 0.71 | 0.00 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-10.880kcal/mol
Ligand efficiency (LE)
-0.3752kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-3.581
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
394.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.53
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
20.23kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
95.29kcal/mol
Minimised FF energy
75.06kcal/mol
SASA & burial (FreeSASA)
not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate FreeSASA burial metrics without blocking the page.