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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
16.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.57, Jaccard 0.50, H-bond role recall 0.00
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.996 kcal/mol/HA)
✓ Good fit quality (FQ -8.79)
✓ Deep burial (97% SASA buried)
✓ Lipophilic contacts well-matched (88%)
✗ Moderate strain (16.6 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-22.910
kcal/mol
LE
-0.996
kcal/mol/HA
Fit Quality
-8.79
FQ (Leeson)
HAC
23
heavy atoms
MW
321
Da
LogP
3.20
cLogP
Interaction summary
HB 1
HY 24
PI 3
CLASH 2
Interaction summary
HB 1
HY 24
PI 3
CLASH 2
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 | 1.542 | Score | -22.910 |
|---|---|---|---|
| Inter norm | -1.071 | Intra norm | 0.075 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 1 |
| Artifact reason | geometry warning; 7 clashes; 1 protein clash | ||
| Residues |
ALA34
ARG100
ARG59
ASP54
GLY161
ILE160
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 | 12 | Native recall | 0.57 |
| Jaccard | 0.50 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 668 | -0.23088248348041476 | -1.08049 | -23.1628 | 2 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 655 | 0.8629886815342197 | -1.3976 | -31.4012 | 3 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 662 | 1.0678178530294815 | -1.25225 | -27.8518 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 650 | 1.5424483376665297 | -1.07115 | -22.9104 | 1 | 15 | 12 | 0.57 | 0.00 | - | no | Current |
| 665 | 3.6288684323883964 | -0.895232 | -18.0427 | 7 | 14 | 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
-22.910kcal/mol
Ligand efficiency (LE)
-0.9961kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.791
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
321.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.20
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.59kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
63.12kcal/mol
Minimised FF energy
46.53kcal/mol
SASA & burial
✓ computed
SASA (unbound)
567.6Ų
Total solvent-accessible surface area of free ligand
BSA total
550.5Ų
Buried surface area upon binding
BSA apolar
483.3Ų
Hydrophobic contacts buried
BSA polar
67.2Ų
Polar contacts buried
Fraction buried
97.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
87.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1731.9Ų
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
577.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)