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
17.5 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.93, Jaccard 0.72, H-bond role recall 0.44
Reason: no major geometry red flags detected
5 protein-contact clashes
5 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.032 kcal/mol/HA)
✓ Good fit quality (FQ -8.80)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (84% SASA buried)
✓ Lipophilic contacts well-matched (67%)
✗ Moderate strain (17.5 kcal/mol)
✗ Geometry warnings
Score
-21.663
kcal/mol
LE
-1.032
kcal/mol/HA
Fit Quality
-8.80
FQ (Leeson)
HAC
21
heavy atoms
MW
304
Da
LogP
3.44
cLogP
Final rank
2.1196
rank score
Inter norm
-1.193
normalised
Contacts
17
H-bonds 8
Interaction summary
HBD 1
HBA 5
HY 2
PI 4
CLASH 5
Interaction summary
HBD 1
HBA 5
HY 2
PI 4
CLASH 5
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 | 13 | Native recall | 0.93 |
| Jaccard | 0.72 | RMSD | - |
| HB strict | 5 | Strict recall | 0.42 |
| HB same residue+role | 4 | HB role recall | 0.44 |
| 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
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 516 | -0.8478034947589508 | -1.595 | -33.6292 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 553 | 2.1196117371534333 | -1.19318 | -21.6634 | 8 | 17 | 13 | 0.93 | 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
-21.663kcal/mol
Ligand efficiency (LE)
-1.0316kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.799
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
303.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.44
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.53kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
43.68kcal/mol
Minimised FF energy
26.15kcal/mol
SASA & burial
✓ computed
SASA (unbound)
505.0Ų
Total solvent-accessible surface area of free ligand
BSA total
426.9Ų
Buried surface area upon binding
BSA apolar
285.4Ų
Hydrophobic contacts buried
BSA polar
141.4Ų
Polar contacts buried
Fraction buried
84.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
66.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2084.5Ų
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
740.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)