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
Weak
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
28.2 kcal/mol
Protein clashes
0
Internal clashes
8
Native overlap
contact recall 0.67, Jaccard 0.61, H-bond role recall 0.00
Reason: 8 internal clashes
8 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.841 kcal/mol/HA)
✓ Good fit quality (FQ -7.65)
✓ Deep burial (96% SASA buried)
✓ Lipophilic contacts well-matched (84%)
✗ High strain energy (28.2 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-21.025
kcal/mol
LE
-0.841
kcal/mol/HA
Fit Quality
-7.65
FQ (Leeson)
HAC
25
heavy atoms
MW
337
Da
LogP
2.46
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 | 0.235 | Score | -21.025 |
|---|---|---|---|
| Inter norm | -0.918 | Intra norm | 0.056 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 1 |
| Artifact reason | geometry warning; 8 clashes; 1 protein contact clash; moderate strain Δ 28.2 | ||
| Residues |
ALA34
ARG100
ARG59
ASP54
ILE160
ILE47
LEU90
LEU97
MET55
NDP301
PHE58
PHE94
PRO91
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 | 14 | Native recall | 0.67 |
| Jaccard | 0.61 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 186 | 0.235122126834814 | -0.918357 | -21.0253 | 1 | 16 | 14 | 0.67 | 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
-21.025kcal/mol
Ligand efficiency (LE)
-0.8410kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.646
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
337.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.46
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
28.16kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
50.37kcal/mol
Minimised FF energy
22.21kcal/mol
SASA & burial
✓ computed
SASA (unbound)
606.8Ų
Total solvent-accessible surface area of free ligand
BSA total
583.9Ų
Buried surface area upon binding
BSA apolar
490.8Ų
Hydrophobic contacts buried
BSA polar
93.1Ų
Polar contacts buried
Fraction buried
96.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
84.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1744.2Ų
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
1808.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
578.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)