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
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry high
Native mixed
SASA done
Strain ΔE
27.7 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.50, Jaccard 0.38, H-bond role recall 0.00
Reason: no major geometry red flags detected
1 protein-contact clashes
52% of hydrophobic surface appears solvent-exposed (15/29 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.843 kcal/mol/HA)
✓ Good fit quality (FQ -8.44)
✓ Deep burial (84% SASA buried)
✓ Lipophilic contacts well-matched (96%)
✗ High strain energy (27.7 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (12)
Score
-28.663
kcal/mol
LE
-0.843
kcal/mol/HA
Fit Quality
-8.44
FQ (Leeson)
HAC
34
heavy atoms
MW
463
Da
LogP
0.57
cLogP
Final rank
2.2745
rank score
Inter norm
-0.710
normalised
Contacts
15
H-bonds 2
Interaction summary
HBD 2
HY 8
PI 3
CLASH 1
Interaction summary
HBD 2
HY 8
PI 3
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: 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 | 9 | Native recall | 0.50 |
| Jaccard | 0.38 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 160 | 2.274473921979467 | -0.709935 | -28.6626 | 2 | 15 | 9 | 0.50 | 0.00 | - | no | Current |
| 172 | 2.7518473583458603 | -0.69748 | -27.9697 | 3 | 18 | 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
-28.663kcal/mol
Ligand efficiency (LE)
-0.8430kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.435
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
462.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.57
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.75kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
215.07kcal/mol
Minimised FF energy
187.32kcal/mol
SASA & burial
✓ computed
SASA (unbound)
769.1Ų
Total solvent-accessible surface area of free ligand
BSA total
642.9Ų
Buried surface area upon binding
BSA apolar
619.2Ų
Hydrophobic contacts buried
BSA polar
23.7Ų
Polar contacts buried
Fraction buried
83.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
96.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2198.1Ų
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
927.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)