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
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
43.2 kcal/mol
Protein clashes
2
Internal clashes
1
Native overlap
contact recall 0.85, Jaccard 0.85, H-bond role recall 0.20
Reason: strain 43.2 kcal/mol
strain ΔE 43.2 kcal/mol
2 protein-contact clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.785 kcal/mol/HA)
✓ Good fit quality (FQ -7.86)
✓ Deep burial (89% SASA buried)
✓ Lipophilic contacts well-matched (81%)
✗ Extreme strain energy (43.2 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (2)
✗ Many internal clashes (18)
Score
-26.704
kcal/mol
LE
-0.785
kcal/mol/HA
Fit Quality
-7.86
FQ (Leeson)
HAC
34
heavy atoms
MW
471
Da
LogP
4.08
cLogP
Interaction summary
HB 2
HY 24
PI 2
CLASH 1
Interaction summary
HB 2
HY 24
PI 2
CLASH 1
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
| Final rank | 1.594 | Score | -26.704 |
|---|---|---|---|
| Inter norm | -0.801 | Intra norm | 0.016 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 2 |
| Artifact reason | geometry warning; 18 clashes; 2 protein contact clashes; 1 cofactor-context clash; high strain Δ 43.2 | ||
| Residues |
ALA32
ARG97
ASP52
ILE45
LEU94
LYS57
MET53
NDP301
PHE56
PHE91
SER86
THR180
THR83
VAL156
VAL30
VAL31
VAL87
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 3CL9 | Contacts | 20 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA32
ARG97
ASP52
ILE45
LEU94
LYS57
MET53
NDP301
PHE56
PHE91
PRO88
SER86
THR180
THR54
THR83
TYR162
VAL156
VAL30
VAL31
VAL87
| ||
| Current overlap | 17 | Native recall | 0.85 |
| Jaccard | 0.85 | RMSD | - |
| HB strict | 2 | Strict recall | 0.29 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 1 | HB residue recall | 0.20 |
Protein summary
225 residues
| Protein target | T03 | Atoms | 3428 |
|---|---|---|---|
| Residues | 225 | Chains | 2 |
| Residue summary | LEU:380; ARG:360; VAL:272; LYS:264; ALA:240; GLU:240; PRO:224; PHE:180; THR:154; ILE:152; SER:132; TYR:126; GLN:119; ASN:98; GLY:84; NDP:74 | ||
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
A:NDP301
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 469 | 1.5465513884944844 | -0.863929 | -29.1368 | 2 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 513 | 1.5940000300441448 | -0.800991 | -26.7042 | 2 | 17 | 17 | 0.85 | 0.20 | - | no | Current |
| 538 | 1.7021695036866424 | -0.755627 | -25.6684 | 1 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 533 | 2.660153258537649 | -0.784261 | -27.6564 | 1 | 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
-26.704kcal/mol
Ligand efficiency (LE)
-0.7854kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.859
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
470.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.08
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
43.20kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
104.60kcal/mol
Minimised FF energy
61.41kcal/mol
SASA & burial
✓ computed
SASA (unbound)
740.8Ų
Total solvent-accessible surface area of free ligand
BSA total
657.7Ų
Buried surface area upon binding
BSA apolar
533.6Ų
Hydrophobic contacts buried
BSA polar
124.2Ų
Polar contacts buried
Fraction buried
88.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
81.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1639.3Ų
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
1820.7Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
793.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)