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
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
22.3 kcal/mol
Protein clashes
7
Internal clashes
7
Native overlap
contact recall 1.00, Jaccard 0.94, H-bond role recall 0.45
Reason: 7 internal clashes
7 protein-contact clashes
7 intramolecular clashes
44% of hydrophobic surface appears solvent-exposed (8/18 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 (-0.807 kcal/mol/HA)
✓ Good fit quality (FQ -7.24)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (80% SASA buried)
✓ Lipophilic contacts well-matched (78%)
✗ High strain energy (22.3 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (11)
Score
-19.375
kcal/mol
LE
-0.807
kcal/mol/HA
Fit Quality
-7.24
FQ (Leeson)
HAC
24
heavy atoms
MW
325
Da
LogP
3.56
cLogP
Final rank
4.8018
rank score
Inter norm
-1.167
normalised
Contacts
18
H-bonds 12
Interaction summary
HBD 2
HBA 7
HY 3
PI 1
CLASH 7
Interaction summary
HBD 2
HBA 7
HY 3
PI 1
CLASH 7
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 7.
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 | 17 | Native recall | 1.00 |
| Jaccard | 0.94 | RMSD | - |
| HB strict | 5 | Strict recall | 0.38 |
| HB same residue+role | 5 | HB role recall | 0.45 |
| 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
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 200 | 0.9132325325014069 | -1.31813 | -19.327 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 199 | 1.1378310382162637 | -1.3189 | -19.3634 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 140 | 4.666473282081455 | -1.15375 | -19.4058 | 12 | 18 | 17 | 1.00 | 0.45 | - | no | Open |
| 141 | 4.801771079425625 | -1.16696 | -19.3749 | 12 | 18 | 17 | 1.00 | 0.45 | - | no | Current |
| 139 | 5.279794615111347 | -1.07645 | -19.3265 | 14 | 18 | 17 | 1.00 | 0.55 | - | no | Open |
| 138 | 55.271013068925846 | -1.05262 | -18.8631 | 14 | 18 | 17 | 1.00 | 0.55 | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-19.375kcal/mol
Ligand efficiency (LE)
-0.8073kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.235
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
325.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.56
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
22.28kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
33.08kcal/mol
Minimised FF energy
10.80kcal/mol
SASA & burial
✓ computed
SASA (unbound)
577.5Ų
Total solvent-accessible surface area of free ligand
BSA total
463.3Ų
Buried surface area upon binding
BSA apolar
359.9Ų
Hydrophobic contacts buried
BSA polar
103.3Ų
Polar contacts buried
Fraction buried
80.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
77.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2230.1Ų
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
657.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)