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
44.1 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.71, Jaccard 0.48, H-bond role recall 0.22
Reason: strain 44.1 kcal/mol
strain ΔE 44.1 kcal/mol
5 protein-contact clashes
5 intramolecular clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.451 kcal/mol/HA)
✓ Good fit quality (FQ -4.74)
✓ Deep burial (71% SASA buried)
✓ Lipophilic contacts well-matched (96%)
✗ Extreme strain energy (44.1 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (9)
✗ Many internal clashes (20)
Score
-18.502
kcal/mol
LE
-0.451
kcal/mol/HA
Fit Quality
-4.74
FQ (Leeson)
HAC
41
heavy atoms
MW
561
Da
LogP
4.98
cLogP
Final rank
2.8959
rank score
Inter norm
-0.601
normalised
Contacts
17
H-bonds 5
Interaction summary
HBD 1
HBA 1
HY 5
PI 6
CLASH 5
Interaction summary
HBD 1
HBA 1
HY 5
PI 6
CLASH 5
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
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 | 10 | Native recall | 0.71 |
| Jaccard | 0.48 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 27 | 2.895850242376853 | -0.600686 | -18.5022 | 5 | 17 | 10 | 0.71 | 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
-18.502kcal/mol
Ligand efficiency (LE)
-0.4513kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.742
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
41HA
Physicochemical properties
Molecular weight
560.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.98
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
44.08kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
132.59kcal/mol
Minimised FF energy
88.51kcal/mol
SASA & burial
✓ computed
SASA (unbound)
863.4Ų
Total solvent-accessible surface area of free ligand
BSA total
613.6Ų
Buried surface area upon binding
BSA apolar
591.1Ų
Hydrophobic contacts buried
BSA polar
22.5Ų
Polar contacts buried
Fraction buried
71.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
96.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2484.4Ų
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
812.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)