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
27.3 kcal/mol
Protein clashes
2
Internal clashes
20
Native overlap
contact recall 0.33, Jaccard 0.23, H-bond role recall 0.00
Reason: 20 internal clashes
2 protein-contact clashes
20 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.028 kcal/mol/HA)
✓ Good fit quality (FQ -9.91)
✓ Good H-bonds (3 bonds)
✓ Deep burial (92% SASA buried)
✓ Lipophilic contacts well-matched (93%)
✗ High strain energy (27.3 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (2)
✗ Many internal clashes (20)
Score
-30.827
kcal/mol
LE
-1.028
kcal/mol/HA
Fit Quality
-9.91
FQ (Leeson)
HAC
30
heavy atoms
MW
402
Da
LogP
3.94
cLogP
Interaction summary
HB 3
HY 24
PI 2
CLASH 0
Interaction summary
HB 3
HY 24
PI 2
CLASH 0
| Final rank | 1.432 | Score | -30.827 |
|---|---|---|---|
| Inter norm | -1.148 | Intra norm | 0.120 |
| Top1000 | no | Excluded | no |
| Contacts | 21 | H-bonds | 3 |
| Artifact reason | geometry warning; 20 clashes; 2 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 27.3 | ||
| Residues |
ALA363
ALA365
ARG287
CYS57
GLU202
GLY56
ILE199
LEU334
LYS60
MET333
NDP800
PHE182
PHE203
PHE367
PRO336
PRO435
SER178
SER364
THR335
THR51
VAL55
| ||
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 | 9 | Native recall | 0.33 |
| Jaccard | 0.23 | 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
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 125 | 1.4323705645122462 | -1.14791 | -30.8269 | 3 | 21 | 9 | 0.33 | 0.00 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-30.827kcal/mol
Ligand efficiency (LE)
-1.0276kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.912
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
401.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.94
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.25kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
174.71kcal/mol
Minimised FF energy
147.45kcal/mol
SASA & burial
✓ computed
SASA (unbound)
685.0Ų
Total solvent-accessible surface area of free ligand
BSA total
632.9Ų
Buried surface area upon binding
BSA apolar
585.9Ų
Hydrophobic contacts buried
BSA polar
47.0Ų
Polar contacts buried
Fraction buried
92.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
92.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3237.1Ų
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
1465.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)