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
Weak
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native mixed
SASA done
Strain ΔE
32.5 kcal/mol
Protein clashes
7
Internal clashes
7
Native overlap
contact recall 0.30, Jaccard 0.21, H-bond role recall 0.00
Reason: 7 internal clashes
7 protein-contact clashes
7 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.779 kcal/mol/HA)
✓ Good fit quality (FQ -7.92)
✓ Strong H-bond network (10 bonds)
✓ Deep burial (91% SASA buried)
✓ Lipophilic contacts well-matched (75%)
✗ Very high strain energy (32.5 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (23)
Score
-28.056
kcal/mol
LE
-0.779
kcal/mol/HA
Fit Quality
-7.92
FQ (Leeson)
HAC
36
heavy atoms
MW
499
Da
LogP
0.30
cLogP
Interaction summary
HB 10
HY 16
PI 1
CLASH 7
Interaction summary
HB 10
HY 16
PI 1
CLASH 7
| Final rank | 5.554 | Score | -28.056 |
|---|---|---|---|
| Inter norm | -0.891 | Intra norm | 0.088 |
| Top1000 | no | Excluded | no |
| Contacts | 20 | H-bonds | 10 |
| Artifact reason | geometry warning; 23 clashes; 2 protein clashes; high strain Δ 32.5 | ||
| Residues |
ALA338
ALA365
ARG287
ASP327
CYS52
CYS57
GLY56
ILE199
LEU334
LYS60
LYS61
MET333
NDP800
PHE367
PRO336
SER14
SER162
SER364
THR335
THR51
| ||
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
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 | 8 | Native recall | 0.30 |
| Jaccard | 0.21 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 44 | 1.452976274811799 | -0.937992 | -32.885 | 6 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 39 | 4.200642631864899 | -0.776532 | -22.6213 | 7 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 48 | 4.703585773444064 | -0.844561 | -30.2249 | 6 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 37 | 4.758837592640915 | -0.748282 | -30.1587 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 18 | 4.863072999448453 | -0.815571 | -27.29 | 9 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 25 | 4.869203347635882 | -0.719158 | -17.5583 | 9 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 23 | 5.554151874370524 | -0.890878 | -28.0561 | 10 | 20 | 8 | 0.30 | 0.00 | - | no | Current |
| 24 | 5.904580313916113 | -0.711855 | -22.6477 | 7 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 27 | 7.654408270481058 | -0.885409 | -26.0831 | 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
-28.056kcal/mol
Ligand efficiency (LE)
-0.7793kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.921
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
36HA
Physicochemical properties
Molecular weight
498.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.30
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
32.50kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
96.80kcal/mol
Minimised FF energy
64.29kcal/mol
SASA & burial
✓ computed
SASA (unbound)
726.2Ų
Total solvent-accessible surface area of free ligand
BSA total
659.7Ų
Buried surface area upon binding
BSA apolar
495.7Ų
Hydrophobic contacts buried
BSA polar
163.9Ų
Polar contacts buried
Fraction buried
90.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
75.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3129.0Ų
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
4064.7Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1484.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)