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
Reject
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
42.8 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.72, Jaccard 0.52, H-bond role recall 0.60
Reason: strain 42.8 kcal/mol
strain ΔE 42.8 kcal/mol
3 protein-contact clashes
3 intramolecular clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.561 kcal/mol/HA)
✓ Good fit quality (FQ -5.78)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (87% SASA buried)
✓ Lipophilic contacts well-matched (89%)
✗ Extreme strain energy (42.8 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (18)
Score
-21.307
kcal/mol
LE
-0.561
kcal/mol/HA
Fit Quality
-5.78
FQ (Leeson)
HAC
38
heavy atoms
MW
516
Da
LogP
3.89
cLogP
Interaction summary
HB 6
HY 24
PI 5
CLASH 3
Interaction summary
HB 6
HY 24
PI 5
CLASH 3
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 | 3.597 | Score | -21.307 |
|---|---|---|---|
| Inter norm | -0.659 | Intra norm | 0.063 |
| Top1000 | no | Excluded | no |
| Contacts | 20 | H-bonds | 6 |
| Artifact reason | geometry warning; 18 clashes; 1 protein clash; high strain Δ 42.8 | ||
| Residues |
ALA40
ASN125
ASP50
GLN124
GLU192
GLY191
GLY39
HIS144
HIS222
ILE126
LEU194
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 | 13 | Native recall | 0.72 |
| Jaccard | 0.52 | RMSD | - |
| HB strict | 3 | Strict recall | 0.60 |
| HB same residue+role | 3 | HB role recall | 0.60 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 311 | 1.4548909989722447 | -0.731569 | -30.5333 | 4 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 177 | 3.1058267462603015 | -0.719835 | -24.4973 | 9 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 266 | 3.112039324897603 | -0.617978 | -25.0004 | 8 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 230 | 3.597137569761292 | -0.659216 | -21.3068 | 6 | 20 | 13 | 0.72 | 0.60 | - | no | Current |
| 271 | 4.189837539731965 | -0.609457 | -24.3895 | 7 | 21 | 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
-21.307kcal/mol
Ligand efficiency (LE)
-0.5607kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.780
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
38HA
Physicochemical properties
Molecular weight
515.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.89
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
42.85kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
123.77kcal/mol
Minimised FF energy
80.92kcal/mol
SASA & burial
✓ computed
SASA (unbound)
824.9Ų
Total solvent-accessible surface area of free ligand
BSA total
714.0Ų
Buried surface area upon binding
BSA apolar
636.5Ų
Hydrophobic contacts buried
BSA polar
77.5Ų
Polar contacts buried
Fraction buried
86.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
89.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2187.2Ų
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
918.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)