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 (-1.095 kcal/mol/HA)
✓ Good fit quality (FQ -9.34)
✓ Good H-bonds (4 bonds)
✗ Moderate strain (6.0 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-22.991
kcal/mol
LE
-1.095
kcal/mol/HA
Fit Quality
-9.34
FQ (Leeson)
HAC
21
heavy atoms
MW
306
Da
LogP
2.73
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
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 3
Clashes 4
Severe clashes 0
| Final rank | 2.6903141750786395 | Score | -22.9912 |
|---|---|---|---|
| Inter norm | -1.17616 | Intra norm | 0.081345 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 4 |
| Artifact reason | geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 20.8 | ||
| Residues | A:ALA10;A:ASN65;A:GLN36;A:GLU31;A:GLY117;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;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 | 17 | Native recall | 0.81 |
| Jaccard | 0.81 | RMSD | - |
| H-bond strict | 3 | Strict recall | 0.60 |
| H-bond same residue+role | 3 | Role recall | 0.60 |
| H-bond same residue | 3 | Residue recall | 0.60 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1154 | 1.994071832540214 | -1.48556 | -25.3543 | 7 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1152 | 2.432058040367128 | -1.46558 | -25.8481 | 7 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2565 | 2.6903141750786395 | -1.17616 | -22.9912 | 4 | 17 | 17 | 0.81 | 0.60 | - | no | Current |
| 1148 | 2.7870416321352645 | -1.52737 | -25.7789 | 7 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1150 | 3.1342219026699247 | -1.41158 | -25.2853 | 7 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2563 | 5.053100332607366 | -1.05388 | -22.081 | 3 | 16 | 12 | 0.57 | 0.00 | - | yes | Open |
| 2564 | 5.378442657506171 | -1.11044 | -23.005 | 3 | 18 | 14 | 0.67 | 0.00 | - | yes | Open |
| 2562 | 5.433527013535248 | -1.09184 | -21.6078 | 2 | 17 | 13 | 0.62 | 0.00 | - | yes | Open |
| 2559 | 6.42490854696753 | -1.27478 | -21.6805 | 3 | 16 | 13 | 0.62 | 0.20 | - | yes | Open |
| 2561 | 7.732318744832049 | -1.13251 | -19.9453 | 4 | 17 | 13 | 0.62 | 0.40 | - | yes | Open |
| 2566 | 8.330865954274609 | -1.10945 | -20.0265 | 9 | 19 | 15 | 0.71 | 0.80 | - | yes | Open |
| 2560 | 8.34233097022693 | -1.1334 | -20.7664 | 6 | 20 | 15 | 0.71 | 0.80 | - | yes | Open |
| 1153 | 8.89312562391331 | -1.14068 | -24.0029 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1155 | 9.328601816548494 | -1.29952 | -26.6414 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1151 | 9.735707183582283 | -1.12798 | -23.2641 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1149 | 10.361254172244239 | -1.2739 | -25.8909 | 4 | 17 | 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
-22.991kcal/mol
Ligand efficiency (LE)
-1.0948kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.338
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
305.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.73
Lipinski: ≤ 5
Rotatable bonds
1
Conformational strain (MMFF94s)
Strain energy (ΔE)
5.97kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
73.13kcal/mol
Minimised FF energy
67.16kcal/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.