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 strong
SASA done
Strain ΔE
22.0 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.72, Jaccard 0.68, H-bond role recall 0.40
Reason: no major geometry red flags detected
2 protein-contact clashes
42% of hydrophobic surface appears solvent-exposed (11/26 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 (-0.577 kcal/mol/HA)
✓ Good fit quality (FQ -5.86)
✓ Good H-bonds (4 bonds)
✓ Good burial (60% SASA buried)
✓ Lipophilic contacts well-matched (79%)
✗ High strain energy (22.0 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (14)
Score
-20.761
kcal/mol
LE
-0.577
kcal/mol/HA
Fit Quality
-5.86
FQ (Leeson)
HAC
36
heavy atoms
MW
526
Da
LogP
5.89
cLogP
Final rank
3.5890
rank score
Inter norm
-0.656
normalised
Contacts
14
H-bonds 4
Interaction summary
HBD 1
HBA 3
HY 7
PI 3
CLASH 2
Interaction summary
HBD 1
HBA 3
HY 7
PI 3
CLASH 2
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 | 13 | Native recall | 0.72 |
| Jaccard | 0.68 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 518 | 1.5317635819657096 | -0.88026 | -24.6218 | 3 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 453 | 1.7074599916409356 | -0.665198 | -16.9126 | 2 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 539 | 2.7039259759344065 | -0.701134 | -19.8874 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 440 | 2.732464516163644 | -0.883815 | -28.3394 | 6 | 23 | 0 | 0.00 | 0.00 | - | no | Open |
| 478 | 2.7730499915817934 | -0.576088 | -17.2298 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 462 | 3.5890135434641097 | -0.656405 | -20.7614 | 4 | 14 | 13 | 0.72 | 0.40 | - | no | Current |
| 511 | 4.286679271760215 | -0.659078 | -20.8376 | 8 | 22 | 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
-20.761kcal/mol
Ligand efficiency (LE)
-0.5767kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.861
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
36HA
Physicochemical properties
Molecular weight
526.0Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.89
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.99kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
18.64kcal/mol
Minimised FF energy
-3.35kcal/mol
SASA & burial
✓ computed
SASA (unbound)
832.1Ų
Total solvent-accessible surface area of free ligand
BSA total
500.5Ų
Buried surface area upon binding
BSA apolar
395.6Ų
Hydrophobic contacts buried
BSA polar
104.9Ų
Polar contacts buried
Fraction buried
60.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
79.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2069.6Ų
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
995.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)