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
17.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.78, Jaccard 0.78, H-bond role recall 0.60
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.232 kcal/mol/HA)
✓ Good fit quality (FQ -10.51)
✓ Good H-bonds (5 bonds)
✓ Deep burial (88% SASA buried)
✓ Lipophilic contacts well-matched (66%)
✗ Moderate strain (17.8 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-25.870
kcal/mol
LE
-1.232
kcal/mol/HA
Fit Quality
-10.51
FQ (Leeson)
HAC
21
heavy atoms
MW
330
Da
LogP
1.27
cLogP
Interaction summary
HB 5
HY 24
PI 4
CLASH 2
Interaction summary
HB 5
HY 24
PI 4
CLASH 2
| Final rank | 2.893 | Score | -25.870 |
|---|---|---|---|
| Inter norm | -1.283 | Intra norm | 0.051 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 5 |
| Artifact reason | geometry warning; 8 clashes; 2 protein clashes | ||
| Residues |
GLU192
GLY191
HIS144
HIS222
ILE126
LEU194
PHE189
PHE190
PHE74
PRO223
THR71
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 | 14 | Native recall | 0.78 |
| Jaccard | 0.78 | 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 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 568 | 1.583129999457927 | -1.20878 | -22.6312 | 10 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 581 | 2.8930255084694276 | -1.28328 | -25.8698 | 5 | 14 | 14 | 0.78 | 0.60 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-25.870kcal/mol
Ligand efficiency (LE)
-1.2319kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.508
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
330.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.27
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.80kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-62.95kcal/mol
Minimised FF energy
-80.75kcal/mol
SASA & burial
✓ computed
SASA (unbound)
508.4Ų
Total solvent-accessible surface area of free ligand
BSA total
448.8Ų
Buried surface area upon binding
BSA apolar
296.7Ų
Hydrophobic contacts buried
BSA polar
152.2Ų
Polar contacts buried
Fraction buried
88.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
66.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1750.2Ų
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
964.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)