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 high
Native strong
SASA done
Strain ΔE
11.7 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.93, Jaccard 0.76, H-bond role recall 0.33
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.260 kcal/mol/HA)
✓ Good fit quality (FQ -11.12)
✓ Good H-bonds (3 bonds)
✓ Deep burial (79% SASA buried)
✓ Lipophilic contacts well-matched (94%)
✗ Moderate strain (11.7 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (4)
✗ Internal clashes (5)
Score
-28.975
kcal/mol
LE
-1.260
kcal/mol/HA
Fit Quality
-11.12
FQ (Leeson)
HAC
23
heavy atoms
MW
377
Da
LogP
5.28
cLogP
Final rank
0.1935
rank score
Inter norm
-1.117
normalised
Contacts
16
H-bonds 5
Interaction summary
HBD 1
HBA 2
HY 3
PI 0
CLASH 1
Interaction summary
HBD 1
HBA 2
HY 3
PI 0
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
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 | 3 | Strict recall | 0.25 |
| HB same residue+role | 3 | HB role recall | 0.33 |
| HB same residue | 4 | HB residue recall | 0.50 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 184 | 0.19349690038084433 | -1.11665 | -28.9752 | 5 | 16 | 13 | 0.93 | 0.33 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-28.975kcal/mol
Ligand efficiency (LE)
-1.2598kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.119
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
377.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.28
Lipinski: ≤ 5
Rotatable bonds
1
Conformational strain (MMFF94s)
Strain energy (ΔE)
11.69kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
65.61kcal/mol
Minimised FF energy
53.93kcal/mol
SASA & burial
✓ computed
SASA (unbound)
569.5Ų
Total solvent-accessible surface area of free ligand
BSA total
448.0Ų
Buried surface area upon binding
BSA apolar
420.6Ų
Hydrophobic contacts buried
BSA polar
27.4Ų
Polar contacts buried
Fraction buried
78.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
93.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2220.7Ų
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
803.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)