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
6.7 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.68, Jaccard 0.65, H-bond role recall 0.43
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (6.7 kcal/mol)
✓ Excellent LE (-2.406 kcal/mol/HA)
✓ Good fit quality (FQ -15.19)
✓ Strong H-bond network (7 bonds)
✓ Deep burial (91% SASA buried)
✗ Geometry warnings
Score
-26.465
kcal/mol
LE
-2.406
kcal/mol/HA
Fit Quality
-15.19
FQ (Leeson)
HAC
11
heavy atoms
MW
173
Da
LogP
0.04
cLogP
Final rank
2.3802
rank score
Inter norm
-2.540
normalised
Contacts
14
H-bonds 7
Interaction summary
HBD 2
HBA 5
HY 3
PI 1
CLASH 1
Interaction summary
HBD 2
HBA 5
HY 3
PI 1
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 | 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 | 13 | Native recall | 0.68 |
| Jaccard | 0.65 | RMSD | - |
| HB strict | 5 | Strict recall | 0.56 |
| HB same residue+role | 3 | HB role recall | 0.43 |
| HB same residue | 4 | HB residue recall | 0.57 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 456 | 2.3801814093640448 | -2.54039 | -26.4649 | 7 | 14 | 13 | 0.68 | 0.43 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-26.465kcal/mol
Ligand efficiency (LE)
-2.4059kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-15.192
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
11HA
Physicochemical properties
Molecular weight
173.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.04
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
6.72kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-75.62kcal/mol
Minimised FF energy
-82.34kcal/mol
SASA & burial
✓ computed
SASA (unbound)
337.4Ų
Total solvent-accessible surface area of free ligand
BSA total
306.5Ų
Buried surface area upon binding
BSA apolar
180.5Ų
Hydrophobic contacts buried
BSA polar
126.0Ų
Polar contacts buried
Fraction buried
90.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
58.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2284.5Ų
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
3461.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1381.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)