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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
15.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.76, Jaccard 0.72, H-bond role recall 0.36
Reason: no major geometry red flags detected
2 protein-contact clashes
38% of hydrophobic surface appears solvent-exposed (5/13 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.024 kcal/mol/HA)
✓ Good fit quality (FQ -8.57)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (76% SASA buried)
✓ Lipophilic contacts well-matched (71%)
✗ Moderate strain (15.8 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-20.477
kcal/mol
LE
-1.024
kcal/mol/HA
Fit Quality
-8.57
FQ (Leeson)
HAC
20
heavy atoms
MW
308
Da
LogP
2.59
cLogP
Final rank
2.3873
rank score
Inter norm
-1.237
normalised
Contacts
14
H-bonds 9
Interaction summary
HBA 9
HY 3
PI 1
CLASH 2
Interaction summary
HBA 9
HY 3
PI 1
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.
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: strict.
| Name | 6FXW | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
THR74
TYR49
| ||
| Current overlap | 13 | Native recall | 0.76 |
| Jaccard | 0.72 | RMSD | - |
| HB strict | 6 | Strict recall | 0.46 |
| HB same residue+role | 4 | HB role recall | 0.36 |
| HB same residue | 5 | HB residue recall | 0.45 |
Protein summary
155 residues
| Protein target | T10 | Atoms | 4590 |
|---|---|---|---|
| Residues | 155 | Chains | 1 |
| Residue summary | ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140 | ||
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
-20.477kcal/mol
Ligand efficiency (LE)
-1.0239kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.568
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
20HA
Physicochemical properties
Molecular weight
308.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.59
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
15.78kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
63.60kcal/mol
Minimised FF energy
47.82kcal/mol
SASA & burial
✓ computed
SASA (unbound)
507.0Ų
Total solvent-accessible surface area of free ligand
BSA total
386.7Ų
Buried surface area upon binding
BSA apolar
273.6Ų
Hydrophobic contacts buried
BSA polar
113.0Ų
Polar contacts buried
Fraction buried
76.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
70.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2095.3Ų
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
2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
654.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)