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
46.9 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.75, Jaccard 0.43, H-bond role recall 0.00
Reason: strain 46.9 kcal/mol
strain ΔE 46.9 kcal/mol
1 protein-contact clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.382 kcal/mol/HA)
✓ Good fit quality (FQ -13.05)
✓ Good H-bonds (5 bonds)
✓ Good burial (59% SASA buried)
✓ Lipophilic contacts well-matched (77%)
✗ Extreme strain energy (46.9 kcal/mol)
✗ Geometry warnings
Score
-38.699
kcal/mol
LE
-1.382
kcal/mol/HA
Fit Quality
-13.05
FQ (Leeson)
HAC
28
heavy atoms
MW
404
Da
LogP
2.42
cLogP
Interaction summary
HB 5
HY 14
PI 0
CLASH 1
Interaction summary
HB 5
HY 14
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 | 3.972 | Score | -38.699 |
|---|---|---|---|
| Inter norm | -0.673 | Intra norm | -0.709 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 5 |
| Artifact reason | geometry warning; 4 clashes; 3 protein clashes; very favorable intra outlier; high strain Δ 46.9 | ||
| Residues |
ASN402
GLU466
GLU467
HIS461
LEU399
MET400
PHE396
PRO398
PRO462
SER464
THR397
THR463
| ||
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 | 6 | Native recall | 0.75 |
| Jaccard | 0.43 | 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
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 652 | 1.9994636660261382 | -0.909597 | -38.3936 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 671 | 3.9715866745451636 | -0.673163 | -38.6986 | 5 | 12 | 6 | 0.75 | 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
-38.699kcal/mol
Ligand efficiency (LE)
-1.3821kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-13.047
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
404.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.42
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
46.87kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-5.10kcal/mol
Minimised FF energy
-51.98kcal/mol
SASA & burial
✓ computed
SASA (unbound)
636.1Ų
Total solvent-accessible surface area of free ligand
BSA total
376.2Ų
Buried surface area upon binding
BSA apolar
290.1Ų
Hydrophobic contacts buried
BSA polar
86.1Ų
Polar contacts buried
Fraction buried
59.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
77.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3091.5Ų
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
1470.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)