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
Reject
SASA cached
Likely artefact or unreliable pose
Binding weak
Geometry low
Native strong
SASA done
Strain ΔE
173.4 kcal/mol
Protein clashes
0
Internal clashes
0
Native overlap
contact recall 1.00, Jaccard 1.00, H-bond role recall 1.00
Reason: strain 173.4 kcal/mol
strain ΔE 173.4 kcal/mol
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Strong H-bond network (10 bonds)
✓ Deep burial (82% SASA buried)
✓ Lipophilic contacts well-matched (65%)
✗ Extreme strain energy (173.4 kcal/mol)
HAC
21
heavy atoms
MW
318
Da
LogP
0.11
cLogP
Interaction summary
HB 10
HY 6
PI 0
CLASH 0
Interaction summary
HB 10
HY 6
PI 0
CLASH 0
| Final rank | - | Score | - |
|---|---|---|---|
| Inter norm | - | Intra norm | - |
| Top1000 | no | Excluded | no |
| Contacts | 19 | H-bonds | 10 |
| Artifact reason | Native reference ligand | ||
| Residues |
ALA111
ALA67
ARG154
ARG277
ASP332
ASP88
CYS70
GLU274
GLY236
GLY237
GLY276
HIS197
LYS69
PHE238
PRO275
SER200
TYR278
TYR331
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 | 19 | Native recall | 1.00 |
| Jaccard | 1.00 | RMSD | 0.00 Å |
| HB strict | 9 | Strict recall | 1.00 |
| HB same residue+role | 7 | HB role recall | 1.00 |
| HB same residue | 7 | HB residue recall | 1.00 |
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
No clash · clashes detected for this pose.
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| - ★ Native | - | - | - | 10 | 19 | 19 | 1.00 | 1.00 | 0.00 Å | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Heavy atom count
21HA
Physicochemical properties
Molecular weight
318.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.11
Lipinski: ≤ 5
Rotatable bonds
10
Conformational strain (MMFF94s)
Strain energy (ΔE)
173.37kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-212.01kcal/mol
Minimised FF energy
-385.38kcal/mol
SASA & burial
✓ computed
SASA (unbound)
583.5Ų
Total solvent-accessible surface area of free ligand
BSA total
476.9Ų
Buried surface area upon binding
BSA apolar
308.1Ų
Hydrophobic contacts buried
BSA polar
168.8Ų
Polar contacts buried
Fraction buried
81.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
64.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2507.0Ų
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
1360.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)