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
Promising
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
11.1 kcal/mol
Protein clashes
0
Internal clashes
7
Native overlap
contact recall 0.62, Jaccard 0.57, H-bond role recall 0.00
Reason: 7 internal clashes
7 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.157 kcal/mol/HA)
✓ Good fit quality (FQ -9.69)
✓ Deep burial (97% SASA buried)
✓ Lipophilic contacts well-matched (83%)
✗ Moderate strain (11.1 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-23.149
kcal/mol
LE
-1.157
kcal/mol/HA
Fit Quality
-9.69
FQ (Leeson)
HAC
20
heavy atoms
MW
331
Da
LogP
3.05
cLogP
Interaction summary
HB 1
HY 24
PI 3
CLASH 0
Interaction summary
HB 1
HY 24
PI 3
CLASH 0
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.
| Final rank | -0.077 | Score | -23.149 |
|---|---|---|---|
| Inter norm | -1.134 | Intra norm | -0.023 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 1 |
| Artifact reason | geometry warning; 7 clashes; 1 protein contact clash | ||
| Residues |
ALA34
ARG100
ARG59
ASP54
ILE160
ILE47
LEU90
LEU97
MET55
NDP301
PHE58
PHE94
THR86
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 | 13 | Native recall | 0.62 |
| Jaccard | 0.57 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 271 | -0.07714421646532806 | -1.13443 | -23.1492 | 1 | 15 | 13 | 0.62 | 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
-23.149kcal/mol
Ligand efficiency (LE)
-1.1575kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.686
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
20HA
Physicochemical properties
Molecular weight
331.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.05
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
11.10kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-32.80kcal/mol
Minimised FF energy
-43.90kcal/mol
SASA & burial
✓ computed
SASA (unbound)
514.1Ų
Total solvent-accessible surface area of free ligand
BSA total
498.2Ų
Buried surface area upon binding
BSA apolar
413.1Ų
Hydrophobic contacts buried
BSA polar
85.1Ų
Polar contacts buried
Fraction buried
96.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
82.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1659.9Ų
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
577.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)