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 high
Native strong
SASA done
Strain ΔE
15.9 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.88, Jaccard 0.79, H-bond role recall 0.27
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.328 kcal/mol/HA)
✓ Good fit quality (FQ -10.88)
✓ Strong H-bond network (7 bonds)
✓ Deep burial (90% SASA buried)
✓ Lipophilic contacts well-matched (89%)
✗ Moderate strain (15.9 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-25.226
kcal/mol
LE
-1.328
kcal/mol/HA
Fit Quality
-10.88
FQ (Leeson)
HAC
19
heavy atoms
MW
254
Da
LogP
2.72
cLogP
Final rank
1.8754
rank score
Inter norm
-1.381
normalised
Contacts
17
H-bonds 10
Interaction summary
HBD 3
HBA 4
HY 4
PI 2
CLASH 1
Interaction summary
HBD 3
HBA 4
HY 4
PI 2
CLASH 1
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 | 15 | Native recall | 0.88 |
| Jaccard | 0.79 | RMSD | - |
| HB strict | 3 | Strict recall | 0.23 |
| HB same residue+role | 3 | HB role recall | 0.27 |
| HB same residue | 6 | HB residue recall | 0.55 |
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
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 41 | 1.8753997848731598 | -1.38099 | -25.226 | 10 | 17 | 15 | 0.88 | 0.27 | - | no | Current |
| 116 | 2.2062497359710043 | -1.221 | -21.6368 | 8 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 12 | 2.7857386804448216 | -1.37931 | -25.2377 | 10 | 17 | 15 | 0.88 | 0.27 | - | no | Open |
| 22 | 3.0044738864860054 | -1.21972 | -21.5448 | 8 | 11 | 0 | 0.00 | 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
-25.226kcal/mol
Ligand efficiency (LE)
-1.3277kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.883
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
254.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.72
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
15.86kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
59.04kcal/mol
Minimised FF energy
43.18kcal/mol
SASA & burial
✓ computed
SASA (unbound)
475.4Ų
Total solvent-accessible surface area of free ligand
BSA total
426.3Ų
Buried surface area upon binding
BSA apolar
379.9Ų
Hydrophobic contacts buried
BSA polar
46.4Ų
Polar contacts buried
Fraction buried
89.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
89.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2178.3Ų
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
668.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)