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 weak
Geometry high
Native strong
SASA done
Strain ΔE
9.2 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 1.00, Jaccard 1.00, H-bond role recall 1.00
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Good burial (50% SASA buried)
✓ Lipophilic contacts well-matched (97%)
✗ Moderate strain (9.2 kcal/mol)
HAC
16
heavy atoms
MW
220
Da
LogP
0.05
cLogP
Interaction summary
HB 2
HY 5
PI 0
CLASH 1
Interaction summary
HB 2
HY 5
PI 0
CLASH 1
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
| Final rank | - | Score | - |
|---|---|---|---|
| Inter norm | - | Intra norm | - |
| Top1000 | no | Excluded | no |
| Contacts | 8 | H-bonds | 2 |
| Artifact reason | Native reference ligand | ||
| Residues |
ASN402
GLU467
LEU399
PHE396
PRO398
SER394
SER470
THR397
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 9IFH | Contacts | 8 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ASN402
GLU467
LEU399
PHE396
PRO398
SER394
SER470
THR397
| ||
| Current overlap | 8 | Native recall | 1.00 |
| Jaccard | 1.00 | RMSD | 0.00 Å |
| HB strict | 2 | Strict recall | 1.00 |
| HB same residue+role | 1 | HB role recall | 1.00 |
| HB same residue | 1 | HB residue recall | 1.00 |
Protein summary
492 residues
| Protein target | T20 | Atoms | 7539 |
|---|---|---|---|
| Residues | 492 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:221 | ||
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:FAD501
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| - ★ Native | - | - | - | 2 | 8 | 8 | 1.00 | 1.00 | 0.00 Å | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Heavy atom count
16HA
Physicochemical properties
Molecular weight
220.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.05
Lipinski: ≤ 5
Rotatable bonds
1
Conformational strain (MMFF94s)
Strain energy (ΔE)
9.18kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
29.64kcal/mol
Minimised FF energy
20.46kcal/mol
SASA & burial
✓ computed
SASA (unbound)
456.3Ų
Total solvent-accessible surface area of free ligand
BSA total
227.2Ų
Buried surface area upon binding
BSA apolar
220.2Ų
Hydrophobic contacts buried
BSA polar
7.0Ų
Polar contacts buried
Fraction buried
49.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
96.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3011.0Ų
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
4069.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1485.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)