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 medium
Native strong
SASA done
Strain ΔE
16.7 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.67, Jaccard 0.63, H-bond role recall 0.40
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.494 kcal/mol/HA)
✓ Good fit quality (FQ -11.37)
✓ Strong H-bond network (7 bonds)
✓ Deep burial (90% SASA buried)
✓ Lipophilic contacts well-matched (86%)
✗ Moderate strain (16.7 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-23.902
kcal/mol
LE
-1.494
kcal/mol/HA
Fit Quality
-11.37
FQ (Leeson)
HAC
16
heavy atoms
MW
281
Da
LogP
2.43
cLogP
Interaction summary
HB 7
HY 22
PI 3
CLASH 4
Interaction summary
HB 7
HY 22
PI 3
CLASH 4
| Final rank | 2.574 | Score | -23.902 |
|---|---|---|---|
| Inter norm | -1.519 | Intra norm | 0.025 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 7 |
| Artifact reason | geometry warning; 6 clashes; 2 protein clashes | ||
| Residues |
GLU192
GLY191
HIS144
HIS222
ILE126
LEU194
PHE189
PHE190
PHE224
PHE74
PRO223
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 | 12 | Native recall | 0.67 |
| Jaccard | 0.63 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 563 | 2.2132507167420283 | -1.58501 | -23.8341 | 11 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 565 | 2.3139888266852537 | -1.56372 | -23.7357 | 10 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 579 | 2.573879409494404 | -1.51926 | -23.9019 | 7 | 13 | 12 | 0.67 | 0.40 | - | no | Current |
| 565 | 2.6548680239398634 | -1.60398 | -25.2366 | 7 | 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
-23.902kcal/mol
Ligand efficiency (LE)
-1.4939kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.371
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
16HA
Physicochemical properties
Molecular weight
281.1Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.43
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.75kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
41.44kcal/mol
Minimised FF energy
24.69kcal/mol
SASA & burial
✓ computed
SASA (unbound)
457.1Ų
Total solvent-accessible surface area of free ligand
BSA total
409.9Ų
Buried surface area upon binding
BSA apolar
352.8Ų
Hydrophobic contacts buried
BSA polar
57.1Ų
Polar contacts buried
Fraction buried
89.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
86.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1827.8Ų
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
948.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)