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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
10.0 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.94, Jaccard 0.84, H-bond role recall 0.73
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
44% of hydrophobic surface appears solvent-exposed (7/16 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.287 kcal/mol/HA)
✓ Good fit quality (FQ -11.18)
✓ Strong H-bond network (11 bonds)
✓ Deep burial (74% SASA buried)
✓ Lipophilic contacts well-matched (64%)
✗ Moderate strain (10.0 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-28.318
kcal/mol
LE
-1.287
kcal/mol/HA
Fit Quality
-11.18
FQ (Leeson)
HAC
22
heavy atoms
MW
324
Da
LogP
4.45
cLogP
Final rank
4.2743
rank score
Inter norm
-1.095
normalised
Contacts
18
H-bonds 13
Interaction summary
HBA 11
HY 2
PI 2
CLASH 4
Interaction summary
HBA 11
HY 2
PI 2
CLASH 4
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 8.
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 | 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 | 16 | Native recall | 0.94 |
| Jaccard | 0.84 | RMSD | - |
| HB strict | 9 | Strict recall | 0.69 |
| HB same residue+role | 8 | HB role recall | 0.73 |
| HB same residue | 8 | HB residue recall | 0.73 |
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
-28.318kcal/mol
Ligand efficiency (LE)
-1.2872kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.175
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
22HA
Physicochemical properties
Molecular weight
324.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.45
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
9.98kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
22.46kcal/mol
Minimised FF energy
12.48kcal/mol
SASA & burial
✓ computed
SASA (unbound)
577.7Ų
Total solvent-accessible surface area of free ligand
BSA total
426.8Ų
Buried surface area upon binding
BSA apolar
272.0Ų
Hydrophobic contacts buried
BSA polar
154.7Ų
Polar contacts buried
Fraction buried
73.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
63.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2152.3Ų
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
669.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)