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
27.7 kcal/mol
Protein clashes
2
Internal clashes
17
Native overlap
contact recall 0.93, Jaccard 0.72, H-bond role recall 0.33
Reason: 17 internal clashes
2 protein-contact clashes
17 intramolecular clashes
41% of hydrophobic surface appears solvent-exposed (13/32 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 (-0.569 kcal/mol/HA)
✓ Good fit quality (FQ -5.82)
✓ Deep burial (68% SASA buried)
✓ Lipophilic contacts well-matched (87%)
✗ High strain energy (27.7 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (2)
✗ Many internal clashes (17)
Score
-21.034
kcal/mol
LE
-0.569
kcal/mol/HA
Fit Quality
-5.82
FQ (Leeson)
HAC
37
heavy atoms
MW
505
Da
LogP
2.13
cLogP
Final rank
1.5903
rank score
Inter norm
-0.689
normalised
Contacts
17
H-bonds 5
Interaction summary
HBD 1
HBA 1
HY 3
PI 1
CLASH 0
Interaction summary
HBD 1
HBA 1
HY 3
PI 1
CLASH 0
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 2.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
No clash · clashes detected for this pose.
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| Name | 3K7O | Contacts | 14 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG137
ARG141
ASN103
HIS102
HIS138
ASP10
CYS69
GLY70
GLY74
HIS11
ILE73
PRO12
SER71
TYR46
| ||
| Current overlap | 13 | Native recall | 0.93 |
| Jaccard | 0.72 | RMSD | - |
| HB strict | 3 | Strict recall | 0.25 |
| HB same residue+role | 3 | HB role recall | 0.33 |
| HB same residue | 3 | HB residue recall | 0.38 |
Protein summary
305 residues
| Protein target | T21 | Atoms | 4646 |
|---|---|---|---|
| Residues | 305 | Chains | 2 |
| Residue summary | ARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 126 | 1.590315753252028 | -0.688986 | -21.0343 | 5 | 17 | 13 | 0.93 | 0.33 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.034kcal/mol
Ligand efficiency (LE)
-0.5685kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.820
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
37HA
Physicochemical properties
Molecular weight
504.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.13
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.69kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
161.94kcal/mol
Minimised FF energy
134.24kcal/mol
SASA & burial
✓ computed
SASA (unbound)
821.3Ų
Total solvent-accessible surface area of free ligand
BSA total
562.0Ų
Buried surface area upon binding
BSA apolar
489.7Ų
Hydrophobic contacts buried
BSA polar
72.3Ų
Polar contacts buried
Fraction buried
68.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
87.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2463.5Ų
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
2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
767.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)