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 but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
14.3 kcal/mol
Protein clashes
9
Internal clashes
9
Native overlap
contact recall 0.72, Jaccard 0.59, H-bond role recall 0.40
Reason: 9 protein-contact clashes, 9 internal clashes
9 protein-contact clashes
9 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.860 kcal/mol/HA)
✓ Good fit quality (FQ -8.02)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (89% SASA buried)
✓ Lipophilic contacts well-matched (78%)
✗ Moderate strain (14.3 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-23.215
kcal/mol
LE
-0.860
kcal/mol/HA
Fit Quality
-8.02
FQ (Leeson)
HAC
27
heavy atoms
MW
401
Da
LogP
3.74
cLogP
Interaction summary
HB 6
HY 24
PI 5
CLASH 9
Interaction summary
HB 6
HY 24
PI 5
CLASH 9
| Final rank | 2.792 | Score | -23.215 |
|---|---|---|---|
| Inter norm | -1.088 | Intra norm | 0.228 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 6 |
| Artifact reason | geometry warning; 6 clashes; 1 protein clash | ||
| Residues |
ALA40
ASN125
GLN124
GLU192
GLY191
HIS144
HIS222
ILE126
LEU194
PHE189
PHE190
PHE74
PRO223
SER218
VAL187
VAL188
VAL221
| ||
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 | ||
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 | 0.59 | 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 |
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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 569 | 0.36532912233574083 | -1.30221 | -32.7212 | 7 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 569 | 2.3737859879803827 | -0.913048 | -17.8893 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 589 | 2.791741137083932 | -1.08787 | -23.2147 | 6 | 17 | 13 | 0.72 | 0.40 | - | no | Current |
| 599 | 3.8312358695408832 | -0.914807 | -24.99 | 8 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 562 | 3.9390179097197437 | -1.12619 | -30.2577 | 9 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 598 | 4.131557866139451 | -0.953971 | -23.907 | 11 | 15 | 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
-23.215kcal/mol
Ligand efficiency (LE)
-0.8598kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.022
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
400.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.74
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
14.31kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-53.67kcal/mol
Minimised FF energy
-67.98kcal/mol
SASA & burial
✓ computed
SASA (unbound)
629.4Ų
Total solvent-accessible surface area of free ligand
BSA total
562.9Ų
Buried surface area upon binding
BSA apolar
440.1Ų
Hydrophobic contacts buried
BSA polar
122.9Ų
Polar contacts buried
Fraction buried
89.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
78.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1888.8Ų
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
972.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)