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
Reject
SASA cached
Likely artefact or unreliable pose
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
39.9 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.78, Jaccard 0.64, H-bond role recall 0.20
Reason: no major geometry red flags detected
5 protein-contact clashes
5 intramolecular clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.728 kcal/mol/HA)
✓ Good fit quality (FQ -6.79)
✓ Deep burial (91% SASA buried)
✓ Lipophilic contacts well-matched (81%)
✗ Very high strain energy (39.9 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (8)
✗ Internal clashes (7)
Score
-19.664
kcal/mol
LE
-0.728
kcal/mol/HA
Fit Quality
-6.79
FQ (Leeson)
HAC
27
heavy atoms
MW
360
Da
LogP
1.45
cLogP
Final rank
1.2731
rank score
Inter norm
-0.883
normalised
Contacts
18
H-bonds 2
Interaction summary
HBA 2
HY 7
PI 6
CLASH 5
Interaction summary
HBA 2
HY 7
PI 6
CLASH 5
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 1.
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 | 14 | Native recall | 0.78 |
| Jaccard | 0.64 | RMSD | - |
| HB strict | 1 | Strict recall | 0.20 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 1 | HB residue recall | 0.25 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 70 | 1.2731180118810335 | -0.883321 | -19.6643 | 2 | 18 | 14 | 0.78 | 0.20 | - | no | Current |
| 92 | 2.4559664004174238 | -0.69065 | -13.9334 | 6 | 11 | 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
-19.664kcal/mol
Ligand efficiency (LE)
-0.7283kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.795
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
360.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.45
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
39.92kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
57.28kcal/mol
Minimised FF energy
17.35kcal/mol
SASA & burial
✓ computed
SASA (unbound)
620.2Ų
Total solvent-accessible surface area of free ligand
BSA total
561.6Ų
Buried surface area upon binding
BSA apolar
455.3Ų
Hydrophobic contacts buried
BSA polar
106.3Ų
Polar contacts buried
Fraction buried
90.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
81.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1920.7Ų
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
944.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)