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.
✓ Excellent LE (-1.102 kcal/mol/HA)
✓ Good fit quality (FQ -10.52)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (20.6 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-31.958
kcal/mol
LE
-1.102
kcal/mol/HA
Fit Quality
-10.52
FQ (Leeson)
HAC
29
heavy atoms
MW
380
Da
LogP
4.32
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 20.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 1
Clashes 12
Severe clashes 1
| Final rank | 7.774333813072116 | Score | -31.9582 |
|---|---|---|---|
| Inter norm | -1.03515 | Intra norm | -0.0668609 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 25.0 | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;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 | 17 | Native recall | 0.81 |
| Jaccard | 0.81 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.40 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| H-bond same residue | 2 | Residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1395 | 4.341165307844597 | -1.09547 | -33.4182 | 9 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1389 | 4.698016984543662 | -1.09585 | -32.1976 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2601 | 5.107365695821682 | -0.872555 | -25.706 | 4 | 16 | 15 | 0.71 | 0.00 | - | no | Open |
| 1392 | 5.585988680507461 | -1.08172 | -29.1992 | 11 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1394 | 5.706286955061174 | -1.1146 | -34.3224 | 9 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2606 | 5.751229806799754 | -0.984344 | -27.4911 | 7 | 17 | 17 | 0.81 | 0.60 | - | no | Open |
| 2603 | 6.19609894267377 | -0.778681 | -22.3694 | 1 | 17 | 13 | 0.62 | 0.00 | - | no | Open |
| 1614 | 6.294594550960285 | -0.802723 | -25.0285 | 4 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1386 | 6.561936480504356 | -1.04708 | -25.0756 | 4 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1388 | 7.870389425196953 | -1.06311 | -27.993 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1610 | 5.523253553960511 | -0.820981 | -27.2929 | 3 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1391 | 5.759179037996524 | -1.15702 | -34.696 | 9 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1613 | 7.003634296654868 | -0.785079 | -26.2274 | 2 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1611 | 7.368158755841646 | -0.864615 | -23.223 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2600 | 7.774333813072116 | -1.03515 | -31.9582 | 4 | 17 | 17 | 0.81 | 0.40 | - | yes | Current |
| 2604 | 7.8618367838833745 | -1.01334 | -27.68 | 3 | 18 | 18 | 0.86 | 0.20 | - | yes | Open |
| 1387 | 8.298879183561594 | -1.14306 | -29.9025 | 11 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1393 | 8.364608122407134 | -1.19651 | -31.5511 | 12 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2602 | 8.65609965542092 | -0.920343 | -29.3871 | 3 | 17 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1609 | 8.729553461477831 | -0.807118 | -28.8266 | 3 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2607 | 8.763262481559165 | -0.801217 | -23.5699 | 1 | 13 | 13 | 0.62 | 0.00 | - | yes | Open |
| 2605 | 11.135925612548254 | -0.862861 | -24.9577 | 4 | 17 | 16 | 0.76 | 0.40 | - | yes | Open |
| 1390 | 12.875124913207003 | -1.19523 | -37.1295 | 4 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1612 | 14.721653671734465 | -0.83967 | -23.0555 | 7 | 10 | 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
-31.958kcal/mol
Ligand efficiency (LE)
-1.1020kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.519
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
380.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.32
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
20.58kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
122.67kcal/mol
Minimised FF energy
102.10kcal/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.