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 high
Native strong
SASA done
Strain ΔE
19.4 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.72, Jaccard 0.57, H-bond role recall 0.20
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.092 kcal/mol/HA)
✓ Good fit quality (FQ -9.31)
✓ Good H-bonds (4 bonds)
✓ Deep burial (88% SASA buried)
✓ Lipophilic contacts well-matched (86%)
✗ Moderate strain (19.4 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-22.923
kcal/mol
LE
-1.092
kcal/mol/HA
Fit Quality
-9.31
FQ (Leeson)
HAC
21
heavy atoms
MW
305
Da
LogP
0.95
cLogP
Interaction summary
HB 4
HY 24
PI 4
CLASH 2
Interaction summary
HB 4
HY 24
PI 4
CLASH 2
| Final rank | 3.827 | Score | -22.923 |
|---|---|---|---|
| Inter norm | -1.286 | Intra norm | 0.195 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 4 |
| Artifact reason | geometry warning; 6 clashes; 4 protein clashes | ||
| Residues |
ALA40
ASN125
GLN124
GLU192
GLY191
GLY39
HIS144
HIS222
ILE126
LEU194
PHE189
PHE190
PHE51
PHE74
PRO223
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 | 0.57 | 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 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 204 | 2.265390549677196 | -1.82522 | -34.828 | 12 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 213 | 3.8266917662790605 | -1.28642 | -22.9226 | 4 | 18 | 13 | 0.72 | 0.20 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.923kcal/mol
Ligand efficiency (LE)
-1.0916kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.311
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
305.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.95
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
19.41kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-62.16kcal/mol
Minimised FF energy
-81.58kcal/mol
SASA & burial
✓ computed
SASA (unbound)
583.9Ų
Total solvent-accessible surface area of free ligand
BSA total
511.6Ų
Buried surface area upon binding
BSA apolar
440.3Ų
Hydrophobic contacts buried
BSA polar
71.3Ų
Polar contacts buried
Fraction buried
87.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
86.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1916.9Ų
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
949.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)