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
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
21.7 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.76, Jaccard 0.72, H-bond role recall 0.45
Reason: no major geometry red flags detected
1 protein-contact clashes
55% of hydrophobic surface appears solvent-exposed (11/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.831 kcal/mol/HA)
✓ Good fit quality (FQ -7.93)
✓ Strong H-bond network (9 bonds)
✓ Good burial (64% SASA buried)
✓ Lipophilic contacts well-matched (69%)
✗ High strain energy (21.7 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-24.086
kcal/mol
LE
-0.831
kcal/mol/HA
Fit Quality
-7.93
FQ (Leeson)
HAC
29
heavy atoms
MW
428
Da
LogP
4.13
cLogP
Final rank
3.3802
rank score
Inter norm
-0.934
normalised
Contacts
14
H-bonds 11
Interaction summary
HBA 9
HY 2
PI 4
CLASH 1
Interaction summary
HBA 9
HY 2
PI 4
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: 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 | 13 | Native recall | 0.76 |
| Jaccard | 0.72 | RMSD | - |
| HB strict | 6 | Strict recall | 0.46 |
| HB same residue+role | 5 | HB role recall | 0.45 |
| 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
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 120 | 0.3838975461445835 | -1.07679 | -20.459 | 3 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 500 | 2.370187323226859 | -0.88212 | -23.2884 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 118 | 2.6329449815392847 | -0.910811 | -24.5174 | 2 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 90 | 3.3287066334218705 | -0.964269 | -23.5227 | 7 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 506 | 3.3404529615462035 | -0.952543 | -23.435 | 8 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 504 | 3.3802376458528895 | -0.933988 | -24.0864 | 11 | 14 | 13 | 0.76 | 0.45 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-24.086kcal/mol
Ligand efficiency (LE)
-0.8306kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.928
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
427.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.13
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.68kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
67.34kcal/mol
Minimised FF energy
45.67kcal/mol
SASA & burial
✓ computed
SASA (unbound)
684.8Ų
Total solvent-accessible surface area of free ligand
BSA total
435.5Ų
Buried surface area upon binding
BSA apolar
300.0Ų
Hydrophobic contacts buried
BSA polar
135.5Ų
Polar contacts buried
Fraction buried
63.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
68.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2249.3Ų
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
670.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)