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 medium
Native strong
SASA done
Strain ΔE
12.5 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.79, Jaccard 0.58, H-bond role recall 0.22
Reason: no major geometry red flags detected
5 protein-contact clashes
5 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.985 kcal/mol/HA)
✓ Good fit quality (FQ -9.08)
✓ Deep burial (79% SASA buried)
✓ Lipophilic contacts well-matched (76%)
✗ Moderate strain (12.5 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (12)
Score
-25.613
kcal/mol
LE
-0.985
kcal/mol/HA
Fit Quality
-9.08
FQ (Leeson)
HAC
26
heavy atoms
MW
345
Da
LogP
3.88
cLogP
Final rank
2.6558
rank score
Inter norm
-0.930
normalised
Contacts
16
H-bonds 7
Interaction summary
HBA 2
HY 5
PI 3
CLASH 5
Interaction summary
HBA 2
HY 5
PI 3
CLASH 5
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| 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 | 11 | Native recall | 0.79 |
| Jaccard | 0.58 | RMSD | - |
| HB strict | 3 | Strict recall | 0.25 |
| HB same residue+role | 2 | HB role recall | 0.22 |
| HB same residue | 2 | HB residue recall | 0.25 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 458 | 1.4850378181928092 | -1.05671 | -29.3453 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 481 | 2.65576695881483 | -0.930282 | -25.6127 | 7 | 16 | 11 | 0.79 | 0.22 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-25.613kcal/mol
Ligand efficiency (LE)
-0.9851kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.076
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
345.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.88
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
12.53kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
83.85kcal/mol
Minimised FF energy
71.33kcal/mol
SASA & burial
✓ computed
SASA (unbound)
598.6Ų
Total solvent-accessible surface area of free ligand
BSA total
473.1Ų
Buried surface area upon binding
BSA apolar
360.9Ų
Hydrophobic contacts buried
BSA polar
112.3Ų
Polar contacts buried
Fraction buried
79.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
76.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2202.1Ų
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
2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
757.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)