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
Reject
SASA cached
Likely artefact or unreliable pose
Binding weak
Geometry medium
Native strong
SASA done
Strain ΔE
34.3 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.76, Jaccard 0.70, H-bond role recall 0.00
Reason: no major geometry red flags detected
5 protein-contact clashes
5 intramolecular clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Deep burial (96% SASA buried)
✓ Lipophilic contacts well-matched (82%)
✗ Very high strain energy (34.3 kcal/mol)
✗ Low LE (-0.144 kcal/mol/HA)
✗ No H-bonds detected
✗ Geometry warnings
✗ Protein-contact clashes (5)
✗ Many internal clashes (12)
Score
-4.315
kcal/mol
LE
-0.144
kcal/mol/HA
Fit Quality
-1.39
FQ (Leeson)
HAC
30
heavy atoms
MW
421
Da
LogP
4.62
cLogP
Interaction summary
HB 0
HY 24
PI 3
CLASH 5
Interaction summary
HB 0
HY 24
PI 3
CLASH 5
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
| Final rank | 1.424 | Score | -4.315 |
|---|---|---|---|
| Inter norm | -0.751 | Intra norm | 0.607 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 0 |
| Artifact reason | geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 34.3 | ||
| Residues |
ALA34
ARG59
ASP54
GLN56
ILE160
ILE47
LEU90
LEU97
MET55
NDP301
PHE58
PHE94
PRO91
THR184
THR86
TYR57
VAL32
VAL33
| ||
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 | 16 | Native recall | 0.76 |
| Jaccard | 0.70 | 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 |
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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 384 | 1.4243294239465847 | -0.75061 | -4.31475 | 0 | 18 | 16 | 0.76 | 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
-4.315kcal/mol
Ligand efficiency (LE)
-0.1438kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-1.387
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
420.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.62
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
34.32kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
53.70kcal/mol
Minimised FF energy
19.39kcal/mol
SASA & burial
✓ computed
SASA (unbound)
694.8Ų
Total solvent-accessible surface area of free ligand
BSA total
668.2Ų
Buried surface area upon binding
BSA apolar
551.0Ų
Hydrophobic contacts buried
BSA polar
117.2Ų
Polar contacts buried
Fraction buried
96.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
82.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1802.3Ų
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
1808.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
584.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)