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
11.7 kcal/mol
Protein clashes
4
Internal clashes
5
Native overlap
contact recall 0.79, Jaccard 0.65, H-bond role recall 0.33
Reason: no major geometry red flags detected
4 protein-contact clashes
5 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.389 kcal/mol/HA)
✓ Good fit quality (FQ -11.13)
✓ Strong H-bond network (7 bonds)
✓ Deep burial (89% SASA buried)
✓ Lipophilic contacts well-matched (61%)
✗ Moderate strain (11.7 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (4)
✗ Internal clashes (5)
Score
-24.997
kcal/mol
LE
-1.389
kcal/mol/HA
Fit Quality
-11.13
FQ (Leeson)
HAC
18
heavy atoms
MW
294
Da
LogP
3.38
cLogP
Interaction summary
HB 7
HY 9
PI 4
CLASH 0
Interaction summary
HB 7
HY 9
PI 4
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 | -0.022 | Score | -24.997 |
|---|---|---|---|
| Inter norm | -1.351 | Intra norm | -0.038 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 7 |
| Artifact reason | geometry warning; 5 clashes; 4 protein contact clashes | ||
| Residues |
ARG137
ARG141
ASN103
HIS102
HIS138
MET98
TYR94
ARG113
ASP10
CYS69
GLY70
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 | 11 | Native recall | 0.79 |
| Jaccard | 0.65 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 416 | -0.02197705513071642 | -1.35055 | -24.9974 | 7 | 14 | 11 | 0.79 | 0.33 | - | no | Current |
| 398 | 0.4756929644349943 | -1.47357 | -25.319 | 3 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 424 | 0.5658076263964957 | -1.25601 | -20.4768 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 368 | 0.9142477678312333 | -1.41951 | -23.8348 | 7 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 383 | 1.962238201095857 | -1.51574 | -25.6489 | 10 | 16 | 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
-24.997kcal/mol
Ligand efficiency (LE)
-1.3887kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.130
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
18HA
Physicochemical properties
Molecular weight
294.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.38
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
11.68kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
19.42kcal/mol
Minimised FF energy
7.74kcal/mol
SASA & burial
✓ computed
SASA (unbound)
453.1Ų
Total solvent-accessible surface area of free ligand
BSA total
404.1Ų
Buried surface area upon binding
BSA apolar
246.3Ų
Hydrophobic contacts buried
BSA polar
157.7Ų
Polar contacts buried
Fraction buried
89.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
61.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2022.3Ų
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
733.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)