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
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.544 kcal/mol/HA)
✓ Good fit quality (FQ -5.30)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (66.6 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-16.875
kcal/mol
LE
-0.544
kcal/mol/HA
Fit Quality
-5.30
FQ (Leeson)
HAC
31
heavy atoms
MW
463
Da
LogP
2.68
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 66.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 4
Clashes 24
Severe clashes 4
| Final rank | 17.95856237458152 | Score | -16.8745 |
|---|---|---|---|
| Inter norm | -0.589167 | Intra norm | 0.0448272 |
| Top1000 | no | Excluded | yes |
| Contacts | 19 | H-bonds | 5 |
| Artifact reason | excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 64.0 | ||
| Residues | A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:GLU50;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;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 | 0.60 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.40 |
| H-bond same residue+role | 2 | Role recall | 0.50 |
| H-bond same residue | 3 | Residue recall | 0.75 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1553 | 6.601880644187128 | -0.684491 | -19.2384 | 8 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1555 | 6.90713370680132 | -0.573933 | -20.9566 | 6 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 990 | 6.930463648518177 | -1.00086 | -30.9453 | 11 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1556 | 6.947998446299967 | -0.623446 | -18.3229 | 7 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 991 | 7.090500327981782 | -0.905384 | -27.2375 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2336 | 8.594890553733196 | -0.862672 | -26.3082 | 4 | 19 | 1 | 0.05 | 0.00 | - | no | Open |
| 2333 | 8.88138262817425 | -0.888089 | -25.4109 | 4 | 18 | 1 | 0.05 | 0.00 | - | no | Open |
| 1312 | 9.037584743771923 | -0.685118 | -17.9932 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1013 | 9.756171458439853 | -0.760022 | -18.0829 | 6 | 19 | 15 | 0.71 | 0.25 | - | no | Open |
| 2335 | 10.191125855054768 | -0.819935 | -24.2471 | 3 | 17 | 1 | 0.05 | 0.00 | - | no | Open |
| 1554 | 8.142524541997904 | -0.654268 | -20.6614 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1552 | 10.460058322921274 | -0.592255 | -17.0898 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1311 | 10.560313631394987 | -0.528716 | -16.067 | 9 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1011 | 10.617958091953554 | -0.739378 | -21.387 | 3 | 18 | 15 | 0.71 | 0.25 | - | yes | Open |
| 988 | 11.240600527676973 | -1.05613 | -31.7257 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2334 | 12.129028651584083 | -0.771508 | -21.5589 | 4 | 18 | 1 | 0.05 | 0.00 | - | yes | Open |
| 989 | 12.29539830789036 | -0.979574 | -31.5648 | 9 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1009 | 16.044625114120628 | -0.770772 | -20.0033 | 7 | 21 | 19 | 0.90 | 0.50 | - | yes | Open |
| 1010 | 16.93007262161361 | -0.74178 | -15.5227 | 7 | 20 | 17 | 0.81 | 0.25 | - | yes | Open |
| 1012 | 17.95856237458152 | -0.589167 | -16.8745 | 5 | 19 | 15 | 0.71 | 0.50 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-16.875kcal/mol
Ligand efficiency (LE)
-0.5443kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.303
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
462.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.68
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
66.64kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
42.84kcal/mol
Minimised FF energy
-23.79kcal/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.