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
80.4 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.60, Jaccard 0.44, H-bond role recall 0.20
Reason: strain 80.4 kcal/mol
strain ΔE 80.4 kcal/mol
3 protein-contact clashes
3 intramolecular clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Good LE (-0.325 kcal/mol/HA)
✓ Good fit quality (FQ -3.78)
✓ Good H-bonds (4 bonds)
✓ Deep burial (69% SASA buried)
✓ Lipophilic contacts well-matched (75%)
✗ Extreme strain energy (80.4 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (7)
✗ Many internal clashes (20)
Score
-21.801
kcal/mol
LE
-0.325
kcal/mol/HA
Fit Quality
-3.78
FQ (Leeson)
HAC
67
heavy atoms
MW
939
Da
LogP
5.54
cLogP
Final rank
2.8986
rank score
Inter norm
-0.495
normalised
Contacts
19
H-bonds 7
Interaction summary
HBD 1
HBA 3
HY 6
PI 1
CLASH 3
Interaction summary
HBD 1
HBA 3
HY 6
PI 1
CLASH 3
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
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 | 12 | Native recall | 0.60 |
| Jaccard | 0.44 | RMSD | - |
| HB strict | 1 | Strict recall | 0.14 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 266 | 2.898644248630981 | -0.495192 | -21.8006 | 7 | 19 | 12 | 0.60 | 0.20 | - | no | Current |
| 353 | 6.021764583832715 | -0.370388 | -12.6695 | 10 | 21 | 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
-21.801kcal/mol
Ligand efficiency (LE)
-0.3254kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-3.776
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
67HA
Physicochemical properties
Molecular weight
939.1Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.54
Lipinski: ≤ 5
Rotatable bonds
17
Conformational strain (MMFF94s)
Strain energy (ΔE)
80.40kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
196.01kcal/mol
Minimised FF energy
115.61kcal/mol
SASA & burial
✓ computed
SASA (unbound)
1207.8Ų
Total solvent-accessible surface area of free ligand
BSA total
834.1Ų
Buried surface area upon binding
BSA apolar
624.0Ų
Hydrophobic contacts buried
BSA polar
210.1Ų
Polar contacts buried
Fraction buried
69.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
74.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1922.2Ų
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
805.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)