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 and worth follow-up
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
17.3 kcal/mol
Protein clashes
4
Internal clashes
5
Native overlap
contact recall 0.71, Jaccard 0.71, H-bond role recall 0.25
Reason: no major geometry red flags detected
4 protein-contact clashes
5 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.014 kcal/mol/HA)
✓ Good fit quality (FQ -8.80)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (99% SASA buried)
✓ Lipophilic contacts well-matched (75%)
✗ Moderate strain (17.3 kcal/mol)
✗ Geometry warnings
Score
-22.312
kcal/mol
LE
-1.014
kcal/mol/HA
Fit Quality
-8.80
FQ (Leeson)
HAC
22
heavy atoms
MW
319
Da
LogP
2.99
cLogP
Interaction summary
HB 8
HY 24
PI 5
CLASH 5
Interaction summary
HB 8
HY 24
PI 5
CLASH 5
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 | 2.605 | Score | -22.312 |
|---|---|---|---|
| Inter norm | -1.049 | Intra norm | 0.035 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 8 |
| Artifact reason | geometry warning; 4 clashes; 2 protein clashes; 1 cofactor-context clash | ||
| Residues |
ALA34
ASP54
ILE160
ILE47
LEU90
LEU97
MET55
NDP301
PHE58
PHE94
PRO91
TRP49
TYR166
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 | 15 | Native recall | 0.71 |
| Jaccard | 0.71 | RMSD | - |
| HB strict | 1 | Strict recall | 0.20 |
| HB same residue+role | 1 | HB role recall | 0.25 |
| HB same residue | 1 | HB residue recall | 0.25 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 351 | 2.6046873800023507 | -1.04945 | -22.3124 | 8 | 15 | 15 | 0.71 | 0.25 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.312kcal/mol
Ligand efficiency (LE)
-1.0142kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.805
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
22HA
Physicochemical properties
Molecular weight
318.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.99
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.34kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
21.96kcal/mol
Minimised FF energy
4.62kcal/mol
SASA & burial
✓ computed
SASA (unbound)
501.2Ų
Total solvent-accessible surface area of free ligand
BSA total
497.9Ų
Buried surface area upon binding
BSA apolar
371.6Ų
Hydrophobic contacts buried
BSA polar
126.3Ų
Polar contacts buried
Fraction buried
99.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
74.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1593.0Ų
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
590.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)