Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
17.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.72, Jaccard 0.57, H-bond role recall 0.40
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.679 kcal/mol/HA)
✓ Good fit quality (FQ -6.55)
✓ Deep burial (85% SASA buried)
✓ Lipophilic contacts well-matched (96%)
✗ Moderate strain (17.6 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-20.385
kcal/mol
LE
-0.679
kcal/mol/HA
Fit Quality
-6.55
FQ (Leeson)
HAC
30
heavy atoms
MW
404
Da
LogP
3.28
cLogP
Final rank
2.5663
rank score
Inter norm
-0.809
normalised
Contacts
18
H-bonds 5
Interaction summary
HBD 2
HY 7
PI 2
CLASH 1
Interaction summary
HBD 2
HY 7
PI 2
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 2.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| Name | 5OL0 | Contacts | 18 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ASN193
GLN220
GLU192
GLY191
HIS144
HIS222
ILE126
LEU194
LEU226
PHE189
PHE190
PHE199
PHE74
PRO223
THR71
VAL187
VAL188
VAL221
| ||
| Current overlap | 13 | Native recall | 0.72 |
| Jaccard | 0.57 | RMSD | - |
| HB strict | 2 | Strict recall | 0.40 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| HB same residue | 2 | HB residue recall | 0.50 |
Protein summary
287 residues
| Protein target | T11 | Atoms | 4391 |
|---|---|---|---|
| Residues | 287 | Chains | 1 |
| Residue summary | LEU:627; ARG:432; VAL:384; GLU:316; PHE:300; ILE:285; ALA:260; PRO:238; HIS:187; ASP:157; LYS:154; SER:154; THR:154; GLY:147; ASN:140; TYR:126 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 230 | 0.6447663370231752 | -0.897708 | -26.1019 | 6 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 175 | 2.566250603467017 | -0.809111 | -20.3852 | 5 | 18 | 13 | 0.72 | 0.40 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-20.385kcal/mol
Ligand efficiency (LE)
-0.6795kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.555
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
403.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.28
Lipinski: ≤ 5
Rotatable bonds
10
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.61kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
70.24kcal/mol
Minimised FF energy
52.63kcal/mol
SASA & burial
✓ computed
SASA (unbound)
723.8Ų
Total solvent-accessible surface area of free ligand
BSA total
615.0Ų
Buried surface area upon binding
BSA apolar
592.5Ų
Hydrophobic contacts buried
BSA polar
22.4Ų
Polar contacts buried
Fraction buried
85.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
96.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2131.9Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA
2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
949.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)