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
8.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.86, Jaccard 0.75, H-bond role recall 0.44
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.302 kcal/mol/HA)
✓ Good fit quality (FQ -11.49)
✓ Strong H-bond network (7 bonds)
✓ Deep burial (83% SASA buried)
✓ Lipophilic contacts well-matched (81%)
✗ Moderate strain (8.6 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-29.950
kcal/mol
LE
-1.302
kcal/mol/HA
Fit Quality
-11.49
FQ (Leeson)
HAC
23
heavy atoms
MW
320
Da
LogP
4.17
cLogP
Final rank
1.8613
rank score
Inter norm
-1.171
normalised
Contacts
14
H-bonds 8
Interaction summary
HBD 2
HBA 5
HY 3
PI 3
CLASH 1
Interaction summary
HBD 2
HBA 5
HY 3
PI 3
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.
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: 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 | 0.75 | RMSD | - |
| HB strict | 5 | Strict recall | 0.42 |
| HB same residue+role | 4 | HB role recall | 0.44 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 423 | 1.5616317826082655 | -1.35509 | -30.5334 | 7 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 467 | 1.861307693211867 | -1.17056 | -29.9502 | 8 | 14 | 12 | 0.86 | 0.44 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-29.950kcal/mol
Ligand efficiency (LE)
-1.3022kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.493
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
320.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.17
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
8.59kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
119.46kcal/mol
Minimised FF energy
110.86kcal/mol
SASA & burial
✓ computed
SASA (unbound)
494.3Ų
Total solvent-accessible surface area of free ligand
BSA total
411.7Ų
Buried surface area upon binding
BSA apolar
331.8Ų
Hydrophobic contacts buried
BSA polar
79.8Ų
Polar contacts buried
Fraction buried
83.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
80.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2100.5Ų
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
796.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)