Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry medium
Native mixed
SASA done
Strain ΔE
9.5 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.50, Jaccard 0.36, H-bond role recall 0.20
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 (-0.773 kcal/mol/HA)
✓ Good fit quality (FQ -7.38)
✓ Deep burial (91% SASA buried)
✓ Lipophilic contacts well-matched (93%)
✗ Moderate strain (9.5 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-22.421
kcal/mol
LE
-0.773
kcal/mol/HA
Fit Quality
-7.38
FQ (Leeson)
HAC
29
heavy atoms
MW
530
Da
LogP
6.13
cLogP
Interaction summary
HB 2
HY 24
PI 4
CLASH 4
Interaction summary
HB 2
HY 24
PI 4
CLASH 4
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
| Final rank | 1.694 | Score | -22.421 |
|---|---|---|---|
| Inter norm | -0.843 | Intra norm | 0.070 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 2 |
| Artifact reason | geometry warning; 6 clashes; 1 protein clash | ||
| Residues |
ASN125
ASP127
GLN124
HIS144
ILE126
ILE48
LEU95
PHE189
PHE190
PHE51
PHE74
SER218
THR71
VAL187
VAL188
VAL221
| ||
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 | 9 | Native recall | 0.50 |
| Jaccard | 0.36 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 673 | 0.7497194082801134 | -0.82269 | -17.2529 | 3 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 669 | 1.232737016346297 | -0.788014 | -20.274 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 674 | 1.4914675157547654 | -0.918953 | -25.5943 | 3 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 670 | 1.6936239314371768 | -0.843158 | -22.4207 | 2 | 16 | 9 | 0.50 | 0.20 | - | no | Current |
| 667 | 2.9645212209224328 | -0.899472 | -21.6515 | 3 | 16 | 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
-22.421kcal/mol
Ligand efficiency (LE)
-0.7731kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.380
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
530.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
6.13
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
9.53kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
44.23kcal/mol
Minimised FF energy
34.70kcal/mol
SASA & burial
✓ computed
SASA (unbound)
695.0Ų
Total solvent-accessible surface area of free ligand
BSA total
632.0Ų
Buried surface area upon binding
BSA apolar
585.7Ų
Hydrophobic contacts buried
BSA polar
46.3Ų
Polar contacts buried
Fraction buried
90.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
92.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2056.7Ų
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
969.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)