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
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
30.1 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.72, Jaccard 0.52, H-bond role recall 0.20
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.747 kcal/mol/HA)
✓ Good fit quality (FQ -7.34)
✓ Deep burial (83% SASA buried)
✓ Lipophilic contacts well-matched (86%)
✗ Very high strain energy (30.1 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (13)
Score
-23.901
kcal/mol
LE
-0.747
kcal/mol/HA
Fit Quality
-7.34
FQ (Leeson)
HAC
32
heavy atoms
MW
501
Da
LogP
2.30
cLogP
Interaction summary
HB 2
HY 24
PI 3
CLASH 3
Interaction summary
HB 2
HY 24
PI 3
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 | 2.284 | Score | -23.901 |
|---|---|---|---|
| Inter norm | -0.755 | Intra norm | 0.008 |
| Top1000 | no | Excluded | no |
| Contacts | 20 | H-bonds | 2 |
| Artifact reason | geometry warning; 13 clashes; 1 protein clash; high strain Δ 30.1 | ||
| Residues |
ASN125
ASP127
GLN124
GLN220
GLU192
GLY191
HIS144
HIS222
ILE126
ILE48
LEU194
LEU93
LEU95
PHE189
PHE190
PHE51
PHE74
PRO223
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 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 170 | 1.1087737741072725 | -1.09407 | -33.6773 | 8 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 134 | 2.2843175396031485 | -0.75464 | -23.9012 | 2 | 20 | 13 | 0.72 | 0.20 | - | no | Current |
| 175 | 2.966655470319756 | -0.691317 | -20.9747 | 7 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 109 | 4.739249155118305 | -0.786143 | -24.6318 | 10 | 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
-23.901kcal/mol
Ligand efficiency (LE)
-0.7469kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.345
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
501.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.30
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
30.06kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
116.72kcal/mol
Minimised FF energy
86.67kcal/mol
SASA & burial
✓ computed
SASA (unbound)
753.2Ų
Total solvent-accessible surface area of free ligand
BSA total
624.1Ų
Buried surface area upon binding
BSA apolar
536.2Ų
Hydrophobic contacts buried
BSA polar
87.9Ų
Polar contacts buried
Fraction buried
82.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
85.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2075.9Ų
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
951.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)