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 strong
Geometry medium
Native strong
SASA done
Strain ΔE
40.3 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.79, Jaccard 0.60, H-bond role recall 0.14
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.639 kcal/mol/HA)
✓ Good fit quality (FQ -6.29)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (81% SASA buried)
✓ Lipophilic contacts well-matched (80%)
✗ Extreme strain energy (40.3 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (17)
Score
-20.465
kcal/mol
LE
-0.639
kcal/mol/HA
Fit Quality
-6.29
FQ (Leeson)
HAC
32
heavy atoms
MW
489
Da
LogP
5.72
cLogP
Interaction summary
HB 9
HY 12
PI 4
CLASH 2
Interaction summary
HB 9
HY 12
PI 4
CLASH 2
| Final rank | 4.060 | Score | -20.465 |
|---|---|---|---|
| Inter norm | -0.924 | Intra norm | 0.284 |
| Top1000 | no | Excluded | no |
| Contacts | 21 | H-bonds | 9 |
| Artifact reason | geometry warning; 17 clashes; 2 protein clashes; high strain Δ 40.3 | ||
| Residues |
ALA111
ALA67
ARG154
ARG277
ASN112
ASP332
ASP88
GLU274
GLY199
GLY235
GLY236
GLY237
GLY276
HIS197
HIS333
LYS69
PHE170
PRO113
SER200
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 | 15 | Native recall | 0.79 |
| Jaccard | 0.60 | RMSD | - |
| HB strict | 1 | Strict recall | 0.11 |
| HB same residue+role | 1 | HB role recall | 0.14 |
| HB same residue | 2 | HB residue recall | 0.29 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 510 | 0.44269170806396874 | -1.00413 | -30.7602 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 544 | 1.5733765538674693 | -0.675582 | -18.7344 | 3 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 503 | 2.309850622994656 | -0.7127 | -11.5838 | 2 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 541 | 3.0441164591847025 | -0.743402 | -21.4074 | 6 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 512 | 3.446651160020602 | -0.610102 | -13.3601 | 4 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 511 | 4.060375456898433 | -0.923649 | -20.4653 | 9 | 21 | 15 | 0.79 | 0.14 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-20.465kcal/mol
Ligand efficiency (LE)
-0.6395kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.289
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
489.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.72
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
40.30kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
5.27kcal/mol
Minimised FF energy
-35.03kcal/mol
SASA & burial
✓ computed
SASA (unbound)
709.8Ų
Total solvent-accessible surface area of free ligand
BSA total
574.3Ų
Buried surface area upon binding
BSA apolar
460.8Ų
Hydrophobic contacts buried
BSA polar
113.5Ų
Polar contacts buried
Fraction buried
80.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
80.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2642.8Ų
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
1412.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)