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 (-0.662 kcal/mol/HA)
✓ Good fit quality (FQ -6.82)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (26.6 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-25.149
kcal/mol
LE
-0.662
kcal/mol/HA
Fit Quality
-6.82
FQ (Leeson)
HAC
38
heavy atoms
MW
516
Da
LogP
3.89
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 26.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 2
Clashes 11
Severe clashes 0
| Final rank | 7.051437491616422 | Score | -25.1495 |
|---|---|---|---|
| Inter norm | -0.681096 | Intra norm | 0.0192673 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 5 |
| Artifact reason | geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 40.5 | ||
| Residues | A:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR137;A:TRP25;A:TYR34;A:VAL9 | ||
Protein summary
200 residues
| Protein target | T02 | Atoms | 3128 |
|---|---|---|---|
| Residues | 200 | Chains | 2 |
| Residue summary | LYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 5SD8 | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 5 |
| IFP residues | A:ALA10; A:ASN65; A:ASP22; A:GLN36; A:GLU31; A:GLY117; A:GLY21; A:ILE61; A:ILE8; A:LEU23; A:LEU68; A:NAP201; A:PHE32; A:PHE35; A:PRO62; A:SER60; A:THR137; A:THR57; A:TYR122; A:VAL116; A:VAL9 | ||
| Current overlap | 14 | Native recall | 0.67 |
| Jaccard | 0.56 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1224 | 4.655005214225548 | -0.484602 | -15.5856 | 2 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1014 | 5.105019058142142 | -0.605348 | -19.8969 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1221 | 6.370386724896184 | -0.41635 | -15.1312 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 669 | 6.400172688267178 | -0.762569 | -25.878 | 8 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1991 | 7.051437491616422 | -0.681096 | -25.1495 | 5 | 18 | 14 | 0.67 | 0.00 | - | no | Current |
| 1222 | 6.531760830123513 | -0.573627 | -18.5949 | 2 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1993 | 7.119321826583064 | -0.687894 | -19.7625 | 3 | 18 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1011 | 7.659122942096789 | -0.624349 | -21.4721 | 3 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1016 | 7.715255248601405 | -0.599842 | -24.1332 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1992 | 8.065732105702462 | -0.571842 | -23.1664 | 5 | 19 | 15 | 0.71 | 0.40 | - | yes | Open |
| 667 | 8.536720782848368 | -0.821892 | -27.8573 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1223 | 8.630879763671473 | -0.499288 | -19.2264 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1012 | 9.126618597058714 | -0.669323 | -26.5351 | 2 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 670 | 9.52214347548418 | -0.829467 | -25.5867 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 671 | 10.207353193760811 | -0.787479 | -27.9037 | 0 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1015 | 10.554637340146453 | -0.765696 | -21.0966 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1225 | 10.660258035923938 | -0.601518 | -17.8603 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 666 | 13.90791226219642 | -0.782514 | -24.566 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1994 | 57.51677514441389 | -0.583446 | -23.7228 | 3 | 17 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1226 | 58.23524297792672 | -0.569285 | -21.0713 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1013 | 59.332862727416845 | -0.566977 | -18.5546 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 668 | 63.28941991823524 | -0.744512 | -20.497 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-25.149kcal/mol
Ligand efficiency (LE)
-0.6618kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.823
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
38HA
Physicochemical properties
Molecular weight
515.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.89
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
26.62kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
102.86kcal/mol
Minimised FF energy
76.25kcal/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.