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
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
24.8 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.63, Jaccard 0.55, H-bond role recall 0.43
Reason: no major geometry red flags detected
1 protein-contact clashes
74% of hydrophobic surface is solvent-exposed (14/19 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.990 kcal/mol/HA)
✓ Good fit quality (FQ -9.45)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (71% SASA buried)
✓ Lipophilic contacts well-matched (82%)
✗ High strain energy (24.8 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-28.712
kcal/mol
LE
-0.990
kcal/mol/HA
Fit Quality
-9.45
FQ (Leeson)
HAC
29
heavy atoms
MW
427
Da
LogP
2.30
cLogP
Final rank
3.7313
rank score
Inter norm
-1.069
normalised
Contacts
15
H-bonds 15
Interaction summary
HBD 1
HBA 8
HY 2
PI 2
CLASH 1
Interaction summary
HBD 1
HBA 8
HY 2
PI 2
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
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 | 1F3T | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA111
ALA67
ARG154
ARG277
ASP332
ASP88
CYS70
GLU274
GLY236
GLY237
GLY276
HIS197
LYS69
PHE238
PRO275
SER200
TYR278
TYR331
TYR389
| ||
| Current overlap | 12 | Native recall | 0.63 |
| Jaccard | 0.55 | RMSD | - |
| HB strict | 4 | Strict recall | 0.44 |
| HB same residue+role | 3 | HB role recall | 0.43 |
| HB same residue | 3 | HB residue recall | 0.43 |
Protein summary
411 residues
| Protein target | T13 | Atoms | 6340 |
|---|---|---|---|
| Residues | 411 | Chains | 1 |
| Residue summary | VAL:624; LEU:551; LYS:506; ARG:480; PHE:460; ILE:418; ASP:348; GLU:332; THR:322; TYR:315; PRO:308; ALA:290; SER:264; GLY:224; ASN:210; GLN:170 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 121 | 3.731256011849603 | -1.06907 | -28.7125 | 15 | 15 | 12 | 0.63 | 0.43 | - | no | Current |
| 121 | 4.64480359171593 | -0.851718 | -21.6745 | 16 | 14 | 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
-28.712kcal/mol
Ligand efficiency (LE)
-0.9901kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.451
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
426.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.30
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
24.80kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
129.23kcal/mol
Minimised FF energy
104.43kcal/mol
SASA & burial
✓ computed
SASA (unbound)
628.2Ų
Total solvent-accessible surface area of free ligand
BSA total
446.8Ų
Buried surface area upon binding
BSA apolar
364.4Ų
Hydrophobic contacts buried
BSA polar
82.4Ų
Polar contacts buried
Fraction buried
71.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
81.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2613.1Ų
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
3461.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1391.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)