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
24.7 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.67, Jaccard 0.57, H-bond role recall 0.60
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
54% of hydrophobic surface appears solvent-exposed (15/28 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.680 kcal/mol/HA)
✓ Good fit quality (FQ -7.06)
✓ Strong H-bond network (7 bonds)
✓ Good burial (62% SASA buried)
✓ Lipophilic contacts well-matched (82%)
✗ High strain energy (24.7 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (11)
Score
-26.532
kcal/mol
LE
-0.680
kcal/mol/HA
Fit Quality
-7.06
FQ (Leeson)
HAC
39
heavy atoms
MW
563
Da
LogP
5.00
cLogP
Interaction summary
HB 7
HY 24
PI 4
CLASH 3
⚠ Exposure 53%
Interaction summary
HB 7
HY 24
PI 4
CLASH 3
⚠ Exposure 53%
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
Partial hydrophobic solvent exposure
54% of hydrophobic surface appears solvent-exposed (15/28 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 28
Buried (contacted) 13
Exposed 15
LogP 5.0
H-bonds 7
Exposed fragments:
phenyl (3/5 atoms exposed)phenyl (6/6 atoms exposed)phenyl (4/5 atoms exposed)aliphatic chain/group (2 atoms exposed)
| Final rank | 2.630 | Score | -26.532 |
|---|---|---|---|
| Inter norm | -0.683 | Intra norm | 0.002 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 7 |
| Artifact reason | geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 23.8 | ||
| Residues |
ASN125
ASN193
GLN124
GLU192
GLY191
HIS144
ILE126
LEU194
PHE189
PHE190
PHE51
PHE74
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 | 12 | Native recall | 0.67 |
| Jaccard | 0.57 | RMSD | - |
| HB strict | 3 | Strict recall | 0.60 |
| HB same residue+role | 3 | HB role recall | 0.60 |
| HB same residue | 3 | HB residue recall | 0.75 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 475 | 1.280287287729594 | -0.617165 | -25.0747 | 3 | 13 | 1 | 0.06 | 0.00 | - | no | Open |
| 463 | 2.6296067961054295 | -0.682535 | -26.5323 | 7 | 15 | 12 | 0.67 | 0.60 | - | no | Current |
| 514 | 3.7948270720513495 | -0.709367 | -28.2621 | 7 | 23 | 0 | 0.00 | 0.00 | - | no | Open |
| 473 | 4.655184917891928 | -0.82917 | -34.339 | 10 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 457 | 5.557439725654371 | -0.634517 | -20.1581 | 11 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 460 | 5.792579168189608 | -0.711207 | -22.3926 | 8 | 22 | 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
-26.532kcal/mol
Ligand efficiency (LE)
-0.6803kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.060
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
39HA
Physicochemical properties
Molecular weight
563.1Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.00
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
24.69kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
116.99kcal/mol
Minimised FF energy
92.30kcal/mol
SASA & burial
✓ computed
SASA (unbound)
863.2Ų
Total solvent-accessible surface area of free ligand
BSA total
538.2Ų
Buried surface area upon binding
BSA apolar
443.9Ų
Hydrophobic contacts buried
BSA polar
94.3Ų
Polar contacts buried
Fraction buried
62.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
82.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2097.2Ų
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
1035.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)