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 high
Native strong
SASA done
Strain ΔE
7.1 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.78, Jaccard 0.74, H-bond role recall 0.60
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (7.1 kcal/mol)
✓ Excellent LE (-1.357 kcal/mol/HA)
✓ Good fit quality (FQ -10.88)
✓ Good H-bonds (4 bonds)
✓ Deep burial (90% SASA buried)
✓ Lipophilic contacts well-matched (82%)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-24.427
kcal/mol
LE
-1.357
kcal/mol/HA
Fit Quality
-10.88
FQ (Leeson)
HAC
18
heavy atoms
MW
262
Da
LogP
1.95
cLogP
Final rank
2.6818
rank score
Inter norm
-1.385
normalised
Contacts
15
H-bonds 5
Interaction summary
HBD 2
HBA 2
HY 7
PI 4
CLASH 2
Interaction summary
HBD 2
HBA 2
HY 7
PI 4
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 | 14 | Native recall | 0.78 |
| Jaccard | 0.74 | RMSD | - |
| HB strict | 3 | Strict recall | 0.60 |
| HB same residue+role | 3 | HB role recall | 0.60 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 479 | 2.6817679450667433 | -1.38535 | -24.4274 | 5 | 15 | 14 | 0.78 | 0.60 | - | no | Current |
| 470 | 3.4035414826524377 | -1.82608 | -30.5807 | 7 | 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
-24.427kcal/mol
Ligand efficiency (LE)
-1.3571kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.876
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
18HA
Physicochemical properties
Molecular weight
262.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.95
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
7.05kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-58.42kcal/mol
Minimised FF energy
-65.47kcal/mol
SASA & burial
✓ computed
SASA (unbound)
486.4Ų
Total solvent-accessible surface area of free ligand
BSA total
439.0Ų
Buried surface area upon binding
BSA apolar
359.8Ų
Hydrophobic contacts buried
BSA polar
79.2Ų
Polar contacts buried
Fraction buried
90.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
82.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1818.2Ų
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
951.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)