Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native mixed
SASA done
Strain ΔE
37.0 kcal/mol
Protein clashes
2
Internal clashes
15
Native overlap
contact recall 0.33, Jaccard 0.23, H-bond role recall 0.40
Reason: 15 internal clashes
2 protein-contact clashes
15 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.661 kcal/mol/HA)
✓ Good fit quality (FQ -6.44)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (94% SASA buried)
✓ Lipophilic contacts well-matched (85%)
✗ Very high strain energy (37.0 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (2)
✗ Many internal clashes (15)
Score
-20.505
kcal/mol
LE
-0.661
kcal/mol/HA
Fit Quality
-6.44
FQ (Leeson)
HAC
31
heavy atoms
MW
436
Da
LogP
3.63
cLogP
Interaction summary
HB 8
HY 24
PI 0
CLASH 0
Interaction summary
HB 8
HY 24
PI 0
CLASH 0
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.
| Final rank | 1.018 | Score | -20.505 |
|---|---|---|---|
| Inter norm | -1.033 | Intra norm | 0.372 |
| Top1000 | no | Excluded | no |
| Contacts | 22 | H-bonds | 8 |
| Artifact reason | geometry warning; 15 clashes; 2 protein contact clashes; 1 cofactor-context clash; high strain Δ 37.0 | ||
| Residues |
ALA363
ALA365
ARG287
ASP327
CYS57
GLU202
GLY56
ILE199
ILE438
LEU334
LYS60
MET333
NDP800
PHE182
PHE203
PHE367
PRO336
SER178
SER364
THR335
THR51
VAL55
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 2WOV | Contacts | 27 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA284
ALA365
ARG222
ARG228
ARG287
ASN223
ASN254
GLN165
GLU202
GLY195
GLY196
GLY197
GLY286
ILE199
ILE285
LEU227
LEU334
LYS60
MET333
NDP800
PHE198
PHE367
PRO167
SER200
TYR221
VAL194
VAL366
| ||
| Current overlap | 9 | Native recall | 0.33 |
| Jaccard | 0.23 | RMSD | - |
| HB strict | 1 | Strict recall | 0.08 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| HB same residue | 1 | HB residue recall | 0.25 |
Protein summary
493 residues
| Protein target | T19 | Atoms | 7541 |
|---|---|---|---|
| Residues | 493 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:330; TYR:294; ASP:264; MET:221 | ||
Receptor context
1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1
Excluded HETATM 0
Kept cofactors / ions
C:NDP800
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 301 | 1.0181100120224715 | -1.0331 | -20.505 | 8 | 22 | 9 | 0.33 | 0.40 | - | no | Current |
| 332 | 1.1403532490099655 | -1.03239 | -30.952 | 9 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 321 | 3.114735788832455 | -0.89519 | -20.8179 | 11 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 300 | 4.678482923542277 | -0.805388 | -14.8254 | 10 | 16 | 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
-20.505kcal/mol
Ligand efficiency (LE)
-0.6615kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.444
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
435.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.63
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
36.97kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
115.83kcal/mol
Minimised FF energy
78.86kcal/mol
SASA & burial
✓ computed
SASA (unbound)
717.9Ų
Total solvent-accessible surface area of free ligand
BSA total
678.8Ų
Buried surface area upon binding
BSA apolar
579.5Ų
Hydrophobic contacts buried
BSA polar
99.3Ų
Polar contacts buried
Fraction buried
94.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
85.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3189.8Ų
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
4064.7Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1490.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)