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
39.7 kcal/mol
Protein clashes
8
Internal clashes
8
Native overlap
contact recall 0.65, Jaccard 0.61, H-bond role recall 0.36
Reason: 8 internal clashes
8 protein-contact clashes
8 intramolecular clashes
56% of hydrophobic surface appears solvent-exposed (9/16 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 (-0.772 kcal/mol/HA)
✓ Good fit quality (FQ -7.37)
✓ Strong H-bond network (16 bonds)
✓ Good burial (56% SASA buried)
✓ Lipophilic contacts well-matched (79%)
✗ Very high strain energy (39.7 kcal/mol)
✗ Geometry warnings
Score
-22.388
kcal/mol
LE
-0.772
kcal/mol/HA
Fit Quality
-7.37
FQ (Leeson)
HAC
29
heavy atoms
MW
452
Da
LogP
3.92
cLogP
Interaction summary
HB 16
HY 2
PI 2
CLASH 8
⚠ Exposure 56%
Interaction summary
HB 16
HY 2
PI 2
CLASH 8
⚠ Exposure 56%
Partial hydrophobic solvent exposure
56% of hydrophobic surface appears solvent-exposed (9/16 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 16
Buried (contacted) 7
Exposed 9
LogP 3.92
H-bonds 16
Exposed fragments:
phenyl (3/5 atoms exposed)aliphatic chain/group (6 atoms exposed)
| Final rank | 4.161 | Score | -22.388 |
|---|---|---|---|
| Inter norm | -0.848 | Intra norm | 0.076 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 16 |
| Artifact reason | geometry warning; 4 clashes; 2 protein clashes; high strain Δ 39.7 | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASP13
CYS72
GLY73
HIS105
HIS14
HIS141
SER46
TYR49
| ||
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 | ||
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 | 11 | Native recall | 0.65 |
| Jaccard | 0.61 | RMSD | - |
| HB strict | 6 | Strict recall | 0.46 |
| HB same residue+role | 4 | HB role recall | 0.36 |
| HB same residue | 4 | HB residue recall | 0.36 |
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 448 | 4.03545583208156 | -0.668307 | -17.4485 | 6 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 412 | 4.1606118293983805 | -0.847805 | -22.3877 | 16 | 12 | 11 | 0.65 | 0.36 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.388kcal/mol
Ligand efficiency (LE)
-0.7720kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.369
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
451.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.92
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
39.74kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
87.27kcal/mol
Minimised FF energy
47.53kcal/mol
SASA & burial
✓ computed
SASA (unbound)
645.0Ų
Total solvent-accessible surface area of free ligand
BSA total
364.4Ų
Buried surface area upon binding
BSA apolar
286.4Ų
Hydrophobic contacts buried
BSA polar
78.0Ų
Polar contacts buried
Fraction buried
56.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
78.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2213.7Ų
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
721.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)