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
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
39.9 kcal/mol
Protein clashes
0
Internal clashes
6
Native overlap
contact recall 0.69, Jaccard 0.56
Reason: 6 internal clashes
6 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.920 kcal/mol/HA)
✓ Good fit quality (FQ -8.48)
✓ Strong H-bond network (8 bonds)
✓ Good burial (61% SASA buried)
✓ Lipophilic contacts well-matched (65%)
✗ Very high strain energy (39.9 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-23.919
kcal/mol
LE
-0.920
kcal/mol/HA
Fit Quality
-8.48
FQ (Leeson)
HAC
26
heavy atoms
MW
391
Da
LogP
2.82
cLogP
Interaction summary
HB 8
HY 13
PI 0
CLASH 0
Interaction summary
HB 8
HY 13
PI 0
CLASH 0
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
No clash · clashes detected for this pose.
| Final rank | 1.769 | Score | -23.919 |
|---|---|---|---|
| Inter norm | -0.926 | Intra norm | 0.006 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 8 |
| Artifact reason | geometry warning; 6 clashes; 1 protein clash; high strain Δ 39.9 | ||
| Residues |
ALA209
ALA90
ARG74
ASN208
ASN245
ASP71
GLY214
GLY215
LYS211
MET70
PRO212
PRO213
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 9IFF | Contacts | 13 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA209
ARG74
ASN208
GLY214
GLY215
GLY85
LEU73
LYS211
MET70
PHE83
PRO212
PRO213
VAL88
| ||
| Current overlap | 9 | Native recall | 0.69 |
| Jaccard | 0.56 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
Protein summary
489 residues
| Protein target | T15 | Atoms | 7420 |
|---|---|---|---|
| Residues | 489 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:204 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 530 | 1.7694878885828922 | -0.926049 | -23.919 | 8 | 12 | 9 | 0.69 | - | - | no | Current |
| 419 | 2.5479873307522 | -1.30788 | -31.1094 | 6 | 19 | 0 | 0.00 | - | - | no | Open |
| 435 | 3.298313625561224 | -0.960557 | -18.1922 | 10 | 15 | 0 | 0.00 | - | - | no | Open |
| 497 | 3.5478626119253387 | -1.15427 | -33.2433 | 6 | 19 | 0 | 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
-23.919kcal/mol
Ligand efficiency (LE)
-0.9200kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.476
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
391.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.82
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
39.92kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
114.32kcal/mol
Minimised FF energy
74.40kcal/mol
SASA & burial
✓ computed
SASA (unbound)
645.4Ų
Total solvent-accessible surface area of free ligand
BSA total
391.8Ų
Buried surface area upon binding
BSA apolar
254.7Ų
Hydrophobic contacts buried
BSA polar
137.1Ų
Polar contacts buried
Fraction buried
60.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
65.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2928.6Ų
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
4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1563.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)