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
Reject
SASA cached
Likely artefact or unreliable pose
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
27.3 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.69, Jaccard 0.53
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
43% of hydrophobic surface appears solvent-exposed (9/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.773 kcal/mol/HA)
✓ Good fit quality (FQ -7.60)
✓ Good H-bonds (4 bonds)
✓ Deep burial (66% SASA buried)
✓ Lipophilic contacts well-matched (69%)
✗ High strain energy (27.3 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (6)
✗ Many internal clashes (13)
Score
-24.730
kcal/mol
LE
-0.773
kcal/mol/HA
Fit Quality
-7.60
FQ (Leeson)
HAC
32
heavy atoms
MW
456
Da
LogP
0.55
cLogP
Final rank
1.6779
rank score
Inter norm
-0.764
normalised
Contacts
13
H-bonds 4
Interaction summary
HBD 1
HBA 3
HY 7
PI 0
CLASH 3
Interaction summary
HBD 1
HBA 3
HY 7
PI 0
CLASH 3
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
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 | 0.53 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 66 | 1.3505982434811619 | -0.755698 | -17.641 | 1 | 12 | 0 | 0.00 | - | - | no | Open |
| 650 | 1.6779348296445458 | -0.763793 | -24.7301 | 4 | 13 | 9 | 0.69 | - | - | no | Current |
| 634 | 2.0657957641371216 | -0.809113 | -23.5291 | 3 | 15 | 0 | 0.00 | - | - | no | Open |
| 141 | 3.3915646375584045 | -0.794759 | -23.1152 | 3 | 17 | 0 | 0.00 | - | - | no | Open |
| 83 | 5.420150559491577 | -0.882408 | -24.5321 | 11 | 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
-24.730kcal/mol
Ligand efficiency (LE)
-0.7728kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.600
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
456.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.55
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.29kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
16.88kcal/mol
Minimised FF energy
-10.41kcal/mol
SASA & burial
✓ computed
SASA (unbound)
676.7Ų
Total solvent-accessible surface area of free ligand
BSA total
443.7Ų
Buried surface area upon binding
BSA apolar
304.3Ų
Hydrophobic contacts buried
BSA polar
139.4Ų
Polar contacts buried
Fraction buried
65.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
68.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2927.8Ų
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
4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1540.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)