Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
13.8 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.72, Jaccard 0.68, H-bond role recall 0.80
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.944 kcal/mol/HA)
✓ Good fit quality (FQ -8.58)
✓ Good H-bonds (5 bonds)
✓ Deep burial (76% SASA buried)
✓ Lipophilic contacts well-matched (89%)
✗ Moderate strain (13.8 kcal/mol)
✗ Geometry warnings
Score
-23.601
kcal/mol
LE
-0.944
kcal/mol/HA
Fit Quality
-8.58
FQ (Leeson)
HAC
25
heavy atoms
MW
339
Da
LogP
3.68
cLogP
Final rank
2.5688
rank score
Inter norm
-1.078
normalised
Contacts
14
H-bonds 8
Interaction summary
HBD 2
HBA 3
HY 7
PI 1
CLASH 3
Interaction summary
HBD 2
HBA 3
HY 7
PI 1
CLASH 3
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.
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: strict.
| 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 | 0.68 | RMSD | - |
| HB strict | 4 | Strict recall | 0.80 |
| HB same residue+role | 4 | HB role recall | 0.80 |
| HB same residue | 3 | HB residue recall | 0.75 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 176 | 2.5688290432746625 | -1.07848 | -23.601 | 8 | 14 | 13 | 0.72 | 0.80 | - | no | Current |
| 115 | 2.574072853293353 | -1.12381 | -25.0322 | 6 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.601kcal/mol
Ligand efficiency (LE)
-0.9440kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.582
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
339.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.68
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.81kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
78.67kcal/mol
Minimised FF energy
64.86kcal/mol
SASA & burial
✓ computed
SASA (unbound)
660.0Ų
Total solvent-accessible surface area of free ligand
BSA total
500.6Ų
Buried surface area upon binding
BSA apolar
447.3Ų
Hydrophobic contacts buried
BSA polar
53.2Ų
Polar contacts buried
Fraction buried
75.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
89.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2007.5Ų
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
976.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)