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
Weak or marginal quality
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
21.1 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 1.00, Jaccard 0.62, H-bond role recall 1.00
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.466 kcal/mol/HA)
✓ Good fit quality (FQ -4.71)
✓ Good H-bonds (4 bonds)
✓ Good burial (59% SASA buried)
✓ Lipophilic contacts well-matched (93%)
✗ High strain energy (21.1 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (11)
Score
-16.325
kcal/mol
LE
-0.466
kcal/mol/HA
Fit Quality
-4.71
FQ (Leeson)
HAC
35
heavy atoms
MW
487
Da
LogP
5.51
cLogP
Interaction summary
HB 4
HY 19
PI 2
CLASH 4
Interaction summary
HB 4
HY 19
PI 2
CLASH 4
| Final rank | 2.971 | Score | -16.325 |
|---|---|---|---|
| Inter norm | -0.536 | Intra norm | 0.069 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 4 |
| Artifact reason | geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 21.1 | ||
| Residues |
ASN402
GLU466
GLU467
HIS461
LEU399
MET471
PHE396
PRO398
PRO462
SER394
SER470
THR397
THR463
| ||
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
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 | 0.62 | 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 |
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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 554 | 2.970893440158107 | -0.53571 | -16.3249 | 4 | 13 | 8 | 1.00 | 1.00 | - | no | Current |
| 540 | 3.367702365298836 | -1.04664 | -32.7634 | 7 | 23 | 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
-16.325kcal/mol
Ligand efficiency (LE)
-0.4664kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.705
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
486.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.51
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.05kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
0.17kcal/mol
Minimised FF energy
-20.88kcal/mol
SASA & burial
✓ computed
SASA (unbound)
771.8Ų
Total solvent-accessible surface area of free ligand
BSA total
456.9Ų
Buried surface area upon binding
BSA apolar
426.5Ų
Hydrophobic contacts buried
BSA polar
30.4Ų
Polar contacts buried
Fraction buried
59.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
93.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3235.6Ų
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
1508.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)