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
Reject
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
43.3 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.88, Jaccard 0.58, H-bond role recall 1.00
Reason: strain 43.3 kcal/mol
strain ΔE 43.3 kcal/mol
1 protein-contact clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.663 kcal/mol/HA)
✓ Good fit quality (FQ -6.11)
✓ Good H-bonds (5 bonds)
✓ Good burial (59% SASA buried)
✓ Lipophilic contacts well-matched (80%)
✗ Extreme strain energy (43.3 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (10)
Score
-17.251
kcal/mol
LE
-0.663
kcal/mol/HA
Fit Quality
-6.11
FQ (Leeson)
HAC
26
heavy atoms
MW
435
Da
LogP
1.98
cLogP
Final rank
2.0606
rank score
Inter norm
-0.798
normalised
Contacts
11
H-bonds 8
Interaction summary
HBD 5
HY 4
PI 1
CLASH 1
Interaction summary
HBD 5
HY 4
PI 1
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
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 | 7 | Native recall | 0.88 |
| Jaccard | 0.58 | RMSD | - |
| HB strict | 1 | Strict recall | 0.50 |
| 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
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-17.251kcal/mol
Ligand efficiency (LE)
-0.6635kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.113
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
435.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.98
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
43.27kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
98.39kcal/mol
Minimised FF energy
55.12kcal/mol
SASA & burial
✓ computed
SASA (unbound)
602.4Ų
Total solvent-accessible surface area of free ligand
BSA total
354.2Ų
Buried surface area upon binding
BSA apolar
281.8Ų
Hydrophobic contacts buried
BSA polar
72.4Ų
Polar contacts buried
Fraction buried
58.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
79.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3024.6Ų
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
1536.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)