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 but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
13.5 kcal/mol
Protein clashes
0
Internal clashes
8
Native overlap
contact recall 0.86, Jaccard 0.57, H-bond role recall 0.33
Reason: 8 internal clashes
8 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.846 kcal/mol/HA)
✓ Good fit quality (FQ -7.79)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (78% SASA buried)
✓ Lipophilic contacts well-matched (77%)
✗ Moderate strain (13.5 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-21.992
kcal/mol
LE
-0.846
kcal/mol/HA
Fit Quality
-7.79
FQ (Leeson)
HAC
26
heavy atoms
MW
354
Da
LogP
2.54
cLogP
Interaction summary
HB 8
HY 13
PI 3
CLASH 0
Interaction summary
HB 8
HY 13
PI 3
CLASH 0
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
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.
| Final rank | 1.705 | Score | -21.992 |
|---|---|---|---|
| Inter norm | -0.962 | Intra norm | 0.116 |
| Top1000 | no | Excluded | no |
| Contacts | 19 | H-bonds | 8 |
| Artifact reason | geometry warning; 8 clashes; 1 protein clash | ||
| Residues |
ARG137
ASN103
GLU135
HIS102
HIS138
ILE101
MET98
SER133
TYR94
ARG113
ASP10
CYS69
GLY70
GLY72
GLY74
ILE73
PRO12
SER71
TYR46
| ||
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 | 12 | Native recall | 0.86 |
| Jaccard | 0.57 | 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
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.992kcal/mol
Ligand efficiency (LE)
-0.8458kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.793
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
354.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.54
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.52kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-39.38kcal/mol
Minimised FF energy
-52.91kcal/mol
SASA & burial
✓ computed
SASA (unbound)
645.0Ų
Total solvent-accessible surface area of free ligand
BSA total
502.2Ų
Buried surface area upon binding
BSA apolar
385.1Ų
Hydrophobic contacts buried
BSA polar
117.1Ų
Polar contacts buried
Fraction buried
77.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
76.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2214.1Ų
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
772.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)