Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
13.0 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.86, Jaccard 0.67, H-bond role recall 0.22
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.044 kcal/mol/HA)
✓ Good fit quality (FQ -9.36)
✓ Good H-bonds (5 bonds)
✓ Deep burial (87% SASA buried)
✓ Lipophilic contacts well-matched (86%)
✗ Moderate strain (13.0 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-25.065
kcal/mol
LE
-1.044
kcal/mol/HA
Fit Quality
-9.36
FQ (Leeson)
HAC
24
heavy atoms
MW
319
Da
LogP
2.43
cLogP
Final rank
2.8376
rank score
Inter norm
-1.102
normalised
Contacts
16
H-bonds 5
Interaction summary
HBD 1
HBA 4
HY 5
PI 5
CLASH 2
Interaction summary
HBD 1
HBA 4
HY 5
PI 5
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 3.
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 | 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 | 12 | Native recall | 0.86 |
| Jaccard | 0.67 | 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
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-25.065kcal/mol
Ligand efficiency (LE)
-1.0444kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.360
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
319.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.43
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.03kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
49.07kcal/mol
Minimised FF energy
36.04kcal/mol
SASA & burial
✓ computed
SASA (unbound)
543.7Ų
Total solvent-accessible surface area of free ligand
BSA total
473.3Ų
Buried surface area upon binding
BSA apolar
409.5Ų
Hydrophobic contacts buried
BSA polar
63.8Ų
Polar contacts buried
Fraction buried
87.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
86.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2226.1Ų
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
735.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)