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 medium
Native strong
SASA done
Strain ΔE
17.9 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.86, Jaccard 0.80, H-bond role recall 0.56
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.960 kcal/mol/HA)
✓ Good fit quality (FQ -14.01)
✓ Strong H-bond network (10 bonds)
✓ Deep burial (91% SASA buried)
✓ Lipophilic contacts well-matched (67%)
✗ Moderate strain (17.9 kcal/mol)
✗ Geometry warnings
Score
-27.437
kcal/mol
LE
-1.960
kcal/mol/HA
Fit Quality
-14.01
FQ (Leeson)
HAC
14
heavy atoms
MW
207
Da
LogP
-3.26
cLogP
Interaction summary
HB 10
HY 2
PI 0
CLASH 3
Interaction summary
HB 10
HY 2
PI 0
CLASH 3
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
| Final rank | 2.172 | Score | -27.437 |
|---|---|---|---|
| Inter norm | -1.798 | Intra norm | -0.162 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 10 |
| Artifact reason | geometry warning; 2 clashes; 2 protein clashes | ||
| Residues |
ARG137
ARG141
ASN103
HIS102
HIS138
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 | 0.80 | RMSD | - |
| HB strict | 5 | Strict recall | 0.42 |
| HB same residue+role | 5 | HB role recall | 0.56 |
| HB same residue | 5 | HB residue recall | 0.62 |
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
-27.437kcal/mol
Ligand efficiency (LE)
-1.9598kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-14.013
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
14HA
Physicochemical properties
Molecular weight
207.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-3.26
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.90kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
126.72kcal/mol
Minimised FF energy
108.82kcal/mol
SASA & burial
✓ computed
SASA (unbound)
395.8Ų
Total solvent-accessible surface area of free ligand
BSA total
359.3Ų
Buried surface area upon binding
BSA apolar
242.3Ų
Hydrophobic contacts buried
BSA polar
117.0Ų
Polar contacts buried
Fraction buried
90.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
67.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2018.1Ų
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
733.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)