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
Reject
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
47.3 kcal/mol
Protein clashes
0
Internal clashes
3
Native overlap
contact recall 0.93, Jaccard 0.76, H-bond role recall 0.33
Reason: strain 47.3 kcal/mol
strain ΔE 47.3 kcal/mol
3 intramolecular clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.135 kcal/mol/HA)
✓ Good fit quality (FQ -10.32)
✓ Good H-bonds (3 bonds)
✓ Deep burial (80% SASA buried)
✓ Lipophilic contacts well-matched (68%)
✗ Extreme strain energy (47.3 kcal/mol)
✗ Geometry warnings
Score
-28.386
kcal/mol
LE
-1.135
kcal/mol/HA
Fit Quality
-10.32
FQ (Leeson)
HAC
25
heavy atoms
MW
376
Da
LogP
1.67
cLogP
Final rank
1.4958
rank score
Inter norm
-1.041
normalised
Contacts
16
H-bonds 9
Interaction summary
HBD 1
HBA 2
HY 5
PI 4
CLASH 0
Interaction summary
HBD 1
HBA 2
HY 5
PI 4
CLASH 0
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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
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: 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 | 13 | Native recall | 0.93 |
| Jaccard | 0.76 | RMSD | - |
| HB strict | 4 | Strict recall | 0.33 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 439 | 1.4958221100198978 | -1.04149 | -28.3862 | 9 | 16 | 13 | 0.93 | 0.33 | - | no | Current |
| 476 | 2.693729636034486 | -1.20209 | -29.4824 | 5 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-28.386kcal/mol
Ligand efficiency (LE)
-1.1354kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.322
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
376.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.67
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
47.31kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
93.25kcal/mol
Minimised FF energy
45.93kcal/mol
SASA & burial
✓ computed
SASA (unbound)
589.5Ų
Total solvent-accessible surface area of free ligand
BSA total
472.9Ų
Buried surface area upon binding
BSA apolar
323.6Ų
Hydrophobic contacts buried
BSA polar
149.3Ų
Polar contacts buried
Fraction buried
80.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
68.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2153.5Ų
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
743.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)