Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject
No SASA yet
Likely artefact or unreliable pose
Binding strong
Geometry medium
Native strong
SASA missing
Strain ΔE
39.3 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.71, Jaccard 0.65, H-bond role recall 0.00
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.865 kcal/mol/HA)
✓ Good fit quality (FQ -7.97)
✗ Very high strain energy (39.3 kcal/mol)
✗ No H-bonds detected
✗ Geometry warnings
✗ Protein-contact clashes (10)
✗ Many internal clashes (11)
ℹ SASA not computed
Score
-22.481
kcal/mol
LE
-0.865
kcal/mol/HA
Fit Quality
-7.97
FQ (Leeson)
HAC
26
heavy atoms
MW
375
Da
LogP
2.35
cLogP
Interaction summary
HB 0
HY 24
PI 3
CLASH 3
Interaction summary
HB 0
HY 24
PI 3
CLASH 3
| Final rank | 6.717 | Score | -22.481 |
|---|---|---|---|
| Inter norm | -0.858 | Intra norm | -0.006 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 0 |
| Artifact reason | geometry warning; 11 clashes; 10 protein contact clashes; high strain Δ 46.7 | ||
| Residues |
ALA34
ARG100
ARG59
ASP54
ILE160
ILE47
LEU90
LEU97
MET55
NDP301
PHE58
PHE94
PRO91
THR86
TRP49
VAL32
VAL33
| ||
Protein summary
223 residues
| Protein target | T06 | Atoms | 3452 |
|---|---|---|---|
| Residues | 223 | Chains | 1 |
| Residue summary | ARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; 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
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 8RHT | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA34
ASP54
HIS182
ILE160
ILE47
LEU90
LEU97
MET55
NDP301
PHE233
PHE58
PHE94
PRO91
SER89
THR184
THR86
TRP49
TYR166
TYR57
VAL32
VAL33
| ||
| Current overlap | 15 | Native recall | 0.71 |
| Jaccard | 0.65 | 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
No hb · h-bonds detected for this pose.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 596 | 6.717405302206744 | -0.858163 | -22.4807 | 0 | 17 | 15 | 0.71 | 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
-22.481kcal/mol
Ligand efficiency (LE)
-0.8646kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.966
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
374.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.35
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
39.26kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
76.35kcal/mol
Minimised FF energy
37.09kcal/mol
SASA & burial
not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate SASA burial metrics without blocking the page.