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
40.8 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
39% of hydrophobic surface appears solvent-exposed (12/31 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 (-0.638 kcal/mol/HA)
✓ Good fit quality (FQ -6.44)
✓ Good burial (64% SASA buried)
✓ Lipophilic contacts well-matched (99%)
✗ Extreme strain energy (40.8 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (5)
✗ Many internal clashes (13)
Score
-22.337
kcal/mol
LE
-0.638
kcal/mol/HA
Fit Quality
-6.44
FQ (Leeson)
HAC
35
heavy atoms
MW
476
Da
LogP
0.25
cLogP
Final rank
1.6010
rank score
Inter norm
-0.678
normalised
Contacts
13
H-bonds 2
Interaction summary
HBD 1
HBA 1
HY 8
PI 0
CLASH 3
Interaction summary
HBD 1
HBA 1
HY 8
PI 0
CLASH 3
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 251 | 1.601009551938284 | -0.677996 | -22.3371 | 2 | 13 | 9 | 0.69 | - | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.337kcal/mol
Ligand efficiency (LE)
-0.6382kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.437
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
475.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.25
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
40.76kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
369.47kcal/mol
Minimised FF energy
328.71kcal/mol
SASA & burial
✓ computed
SASA (unbound)
782.6Ų
Total solvent-accessible surface area of free ligand
BSA total
500.1Ų
Buried surface area upon binding
BSA apolar
496.0Ų
Hydrophobic contacts buried
BSA polar
4.2Ų
Polar contacts buried
Fraction buried
63.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
99.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3249.9Ų
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
4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1533.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)