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
Reject
SASA cached
Likely artefact or unreliable pose
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
34.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.85, Jaccard 0.50
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.601 kcal/mol/HA)
✓ Good fit quality (FQ -6.06)
✓ Good H-bonds (3 bonds)
✓ Deep burial (75% SASA buried)
✓ Lipophilic contacts well-matched (90%)
✗ Very high strain energy (34.1 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (5)
✗ Many internal clashes (16)
Score
-21.025
kcal/mol
LE
-0.601
kcal/mol/HA
Fit Quality
-6.06
FQ (Leeson)
HAC
35
heavy atoms
MW
470
Da
LogP
1.95
cLogP
Final rank
1.9376
rank score
Inter norm
-0.690
normalised
Contacts
20
H-bonds 4
Interaction summary
HBD 3
HY 11
PI 1
CLASH 1
Interaction summary
HBD 3
HY 11
PI 1
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 3.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| 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 | 11 | Native recall | 0.85 |
| Jaccard | 0.50 | 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
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.025kcal/mol
Ligand efficiency (LE)
-0.6007kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.059
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
469.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.95
Lipinski: ≤ 5
Rotatable bonds
11
Conformational strain (MMFF94s)
Strain energy (ΔE)
34.07kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
95.72kcal/mol
Minimised FF energy
61.65kcal/mol
SASA & burial
✓ computed
SASA (unbound)
838.5Ų
Total solvent-accessible surface area of free ligand
BSA total
628.4Ų
Buried surface area upon binding
BSA apolar
562.6Ų
Hydrophobic contacts buried
BSA polar
65.8Ų
Polar contacts buried
Fraction buried
75.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
89.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3231.3Ų
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
1527.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)