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 medium
Native strong
SASA done
Strain ΔE
12.1 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.78, Jaccard 0.67, H-bond role recall 0.40
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.153 kcal/mol/HA)
✓ Good fit quality (FQ -10.18)
✓ Good H-bonds (4 bonds)
✓ Deep burial (89% SASA buried)
✓ Lipophilic contacts well-matched (73%)
✗ Moderate strain (12.1 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-26.525
kcal/mol
LE
-1.153
kcal/mol/HA
Fit Quality
-10.18
FQ (Leeson)
HAC
23
heavy atoms
MW
375
Da
LogP
1.81
cLogP
Final rank
2.9290
rank score
Inter norm
-1.186
normalised
Contacts
17
H-bonds 4
Interaction summary
HBD 2
HBA 2
HY 6
PI 5
CLASH 4
Interaction summary
HBD 2
HBA 2
HY 6
PI 5
CLASH 4
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 | 0.67 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 361 | 2.928981575060389 | -1.18606 | -26.5253 | 4 | 17 | 14 | 0.78 | 0.40 | - | no | Current |
| 462 | 3.5611515835005716 | -1.07153 | -23.9906 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 338 | 3.9315534075534533 | -1.1776 | -25.6128 | 13 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 361 | 3.9368268407414826 | -1.63301 | -34.2943 | 11 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 386 | 4.140880293503326 | -1.19197 | -25.8274 | 11 | 17 | 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
-26.525kcal/mol
Ligand efficiency (LE)
-1.1533kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.179
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
374.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.81
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
12.08kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-135.71kcal/mol
Minimised FF energy
-147.80kcal/mol
SASA & burial
✓ computed
SASA (unbound)
572.9Ų
Total solvent-accessible surface area of free ligand
BSA total
510.6Ų
Buried surface area upon binding
BSA apolar
373.6Ų
Hydrophobic contacts buried
BSA polar
136.9Ų
Polar contacts buried
Fraction buried
89.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
73.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1865.2Ų
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
933.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)