Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
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Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.748 kcal/mol/HA)
✓ Good fit quality (FQ -7.29)
✗ Very high strain energy (26.7 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-23.194
kcal/mol
LE
-0.748
kcal/mol/HA
Fit Quality
-7.29
FQ (Leeson)
HAC
31
heavy atoms
MW
430
Da
LogP
4.70
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 26.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 3
Clashes 9
Severe clashes 2
| Final rank | 9.005810688509577 | Score | -23.1939 |
|---|---|---|---|
| Inter norm | -0.803561 | Intra norm | 0.0553694 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 2 |
| Artifact reason | excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 28.8 | ||
| Residues | A:ALA10;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;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 | 15 | Native recall | 0.71 |
| Jaccard | 0.65 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| H-bond same residue+role | 1 | Role recall | 0.20 |
| H-bond same residue | 1 | Residue recall | 0.20 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2185 | 5.571597475559926 | -0.798773 | -25.6886 | 8 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2810 | 5.708932416291738 | -0.947142 | -35.2818 | 6 | 18 | 15 | 0.71 | 0.20 | - | no | Open |
| 1385 | 6.9563478226887545 | -1.03765 | -27.4665 | 7 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1744 | 7.02105535966828 | -0.716454 | -20.1447 | 7 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2187 | 7.271181504802487 | -0.750805 | -24.5859 | 14 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1387 | 8.157445386978003 | -1.00732 | -30.0658 | 6 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 2808 | 5.815647463516333 | -0.723895 | -21.2536 | 2 | 19 | 18 | 0.86 | 0.20 | - | yes | Open |
| 2811 | 6.248729722183612 | -0.702755 | -20.9414 | 3 | 16 | 15 | 0.71 | 0.20 | - | yes | Open |
| 1743 | 6.5552848846930605 | -0.820096 | -23.7219 | 7 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1746 | 6.85439106991372 | -0.735551 | -22.0867 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2184 | 7.33688599654058 | -0.642673 | -20.5662 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1389 | 7.401992185610722 | -0.909751 | -21.2623 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1745 | 7.518812429315136 | -0.856995 | -26.6056 | 9 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2806 | 7.947407124639301 | -0.874153 | -27.2 | 3 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
| 1384 | 7.962651786926369 | -0.777822 | -20.2818 | 4 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1386 | 8.166068181785672 | -0.946688 | -17.8127 | 2 | 23 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2188 | 8.486741810265029 | -0.693192 | -23.2777 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2809 | 8.583327630046647 | -0.779892 | -28.234 | 3 | 16 | 13 | 0.62 | 0.00 | - | yes | Open |
| 2183 | 8.755897386810648 | -0.782674 | -23.6006 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1388 | 8.816758866435789 | -0.682877 | -19.9301 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1741 | 8.981521059374668 | -0.736631 | -19.339 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2812 | 9.005810688509577 | -0.803561 | -23.1939 | 2 | 17 | 15 | 0.71 | 0.20 | - | yes | Current |
| 2189 | 9.060583811649627 | -0.722451 | -21.0081 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2182 | 9.324552636650223 | -0.683704 | -22.516 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2807 | 9.830144158530429 | -0.809245 | -22.4297 | 4 | 19 | 15 | 0.71 | 0.20 | - | yes | Open |
| 1742 | 10.490062762835485 | -0.844133 | -25.7518 | 6 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2186 | 11.016713635225733 | -0.759663 | -22.5367 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2805 | 12.739506003733712 | -0.814309 | -22.1707 | 5 | 20 | 17 | 0.81 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.194kcal/mol
Ligand efficiency (LE)
-0.7482kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.289
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
429.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.70
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
26.68kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
128.73kcal/mol
Minimised FF energy
102.05kcal/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.