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
16.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.74, Jaccard 0.67, 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.
✓ Excellent LE (-1.011 kcal/mol/HA)
✓ Good fit quality (FQ -8.62)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (79% SASA buried)
✓ Lipophilic contacts well-matched (78%)
✗ Moderate strain (16.1 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-21.234
kcal/mol
LE
-1.011
kcal/mol/HA
Fit Quality
-8.62
FQ (Leeson)
HAC
21
heavy atoms
MW
281
Da
LogP
2.60
cLogP
Interaction summary
HB 9
HY 7
PI 3
CLASH 1
Interaction summary
HB 9
HY 7
PI 3
CLASH 1
| Final rank | 2.401 | Score | -21.234 |
|---|---|---|---|
| Inter norm | -1.321 | Intra norm | 0.309 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 9 |
| Artifact reason | geometry warning; 6 clashes; 2 protein clashes | ||
| Residues |
ALA67
ARG154
ARG277
GLU274
GLY236
GLY237
GLY276
HIS197
LYS169
LYS69
PHE170
PHE238
PRO275
SER200
TYR278
TYR389
| ||
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 | ||
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 | 14 | Native recall | 0.74 |
| Jaccard | 0.67 | 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 |
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 258 | 2.3420135660914787 | -1.53302 | -29.5379 | 12 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 154 | 2.400779548921348 | -1.32061 | -21.2342 | 9 | 16 | 14 | 0.74 | 0.43 | - | no | Current |
| 164 | 2.6797035114445573 | -1.42417 | -25.8283 | 12 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 212 | 2.7518602202948346 | -1.26901 | -22.4487 | 11 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 242 | 3.682208440401173 | -1.2496 | -20.6703 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 152 | 4.565359075204383 | -1.34456 | -22.3208 | 11 | 18 | 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
-21.234kcal/mol
Ligand efficiency (LE)
-1.0112kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.625
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
281.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.60
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.07kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
43.65kcal/mol
Minimised FF energy
27.58kcal/mol
SASA & burial
✓ computed
SASA (unbound)
530.7Ų
Total solvent-accessible surface area of free ligand
BSA total
420.7Ų
Buried surface area upon binding
BSA apolar
326.8Ų
Hydrophobic contacts buried
BSA polar
93.9Ų
Polar contacts buried
Fraction buried
79.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
77.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2474.0Ų
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
1413.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)