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 medium
Native strong
SASA done
Strain ΔE
28.0 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.67, Jaccard 0.67, H-bond role recall 0.40
Reason: no major geometry red flags detected
5 protein-contact clashes
5 intramolecular clashes
40% of hydrophobic surface appears solvent-exposed (10/25 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 (-0.752 kcal/mol/HA)
✓ Good fit quality (FQ -7.32)
✓ Good H-bonds (4 bonds)
✓ Deep burial (67% SASA buried)
✓ Lipophilic contacts well-matched (88%)
✗ High strain energy (28.0 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (12)
Score
-23.304
kcal/mol
LE
-0.752
kcal/mol/HA
Fit Quality
-7.32
FQ (Leeson)
HAC
31
heavy atoms
MW
416
Da
LogP
3.75
cLogP
Final rank
5.3515
rank score
Inter norm
-0.858
normalised
Contacts
12
H-bonds 4
Interaction summary
HBD 1
HBA 3
HY 5
PI 3
CLASH 5
Interaction summary
HBD 1
HBA 3
HY 5
PI 3
CLASH 5
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.
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 | 12 | Native recall | 0.67 |
| Jaccard | 0.67 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 242 | 1.933586563779863 | -0.937196 | -21.0402 | 3 | 13 | 1 | 0.06 | 0.00 | - | no | Open |
| 211 | 4.646651250388195 | -1.08199 | -33.4713 | 10 | 22 | 0 | 0.00 | 0.00 | - | no | Open |
| 278 | 4.71083283317276 | -0.683344 | -18.5845 | 5 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 219 | 5.35149050242467 | -0.857702 | -23.3039 | 4 | 12 | 12 | 0.67 | 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
-23.304kcal/mol
Ligand efficiency (LE)
-0.7517kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.324
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
416.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.75
Lipinski: ≤ 5
Rotatable bonds
11
Conformational strain (MMFF94s)
Strain energy (ΔE)
28.04kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
80.14kcal/mol
Minimised FF energy
52.10kcal/mol
SASA & burial
✓ computed
SASA (unbound)
744.0Ų
Total solvent-accessible surface area of free ligand
BSA total
497.8Ų
Buried surface area upon binding
BSA apolar
436.5Ų
Hydrophobic contacts buried
BSA polar
61.3Ų
Polar contacts buried
Fraction buried
66.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
87.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2083.7Ų
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
969.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)