Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
Viewer legend
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
60.0 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.88, Jaccard 0.54, H-bond role recall 1.00
Reason: strain 60.0 kcal/mol
strain ΔE 60.0 kcal/mol
2 protein-contact clashes
45% of hydrophobic surface appears solvent-exposed (14/31 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.448 kcal/mol/HA)
✓ Good fit quality (FQ -4.62)
✓ Strong H-bond network (6 bonds)
✓ Good burial (55% SASA buried)
✓ Lipophilic contacts well-matched (88%)
✗ Extreme strain energy (60.0 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (19)
Score
-17.040
kcal/mol
LE
-0.448
kcal/mol/HA
Fit Quality
-4.62
FQ (Leeson)
HAC
38
heavy atoms
MW
508
Da
LogP
2.47
cLogP
Interaction summary
HB 6
HY 8
PI 2
CLASH 2
⚠ Exposure 45%
Interaction summary
HB 6
HY 8
PI 2
CLASH 2
⚠ Exposure 45%
Partial hydrophobic solvent exposure
45% of hydrophobic surface appears solvent-exposed (14/31 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 31
Buried (contacted) 17
Exposed 14
LogP 2.47
H-bonds 6
Exposed fragments:
phenyl (6/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (4 atoms exposed)
| Final rank | 4.128 | Score | -17.040 |
|---|---|---|---|
| Inter norm | -0.564 | Intra norm | 0.115 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 6 |
| Artifact reason | geometry warning; 19 clashes; 1 protein clash; high strain Δ 60.0 | ||
| Residues |
ASN402
GLU466
GLU467
HIS461
LEU399
PHE396
PRO398
PRO462
SER464
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 | 7 | Native recall | 0.88 |
| Jaccard | 0.54 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | 1.1309237672521895 | -0.946794 | -33.107 | 12 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 38 | 1.6874363656426687 | -0.757076 | -26.2584 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 45 | 1.7705913919027843 | -0.7294 | -25.5678 | 2 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 42 | 2.4406726172543074 | -0.85533 | -28.6024 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 37 | 3.018866426350658 | -0.702682 | -22.4896 | 2 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 55 | 3.3356888117292276 | -0.585751 | -14.2121 | 6 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 41 | 3.7801042212216704 | -0.707759 | -21.7123 | 9 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 56 | 4.128074887285989 | -0.563627 | -17.0404 | 6 | 12 | 7 | 0.88 | 1.00 | - | no | Current |
| 24 | 4.331773379453936 | -0.787254 | -25.522 | 7 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 25 | 4.946037833206474 | -0.822365 | -28.2458 | 9 | 22 | 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
-17.040kcal/mol
Ligand efficiency (LE)
-0.4484kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.623
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
38HA
Physicochemical properties
Molecular weight
507.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.47
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
60.02kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
148.17kcal/mol
Minimised FF energy
88.15kcal/mol
SASA & burial
✓ computed
SASA (unbound)
844.1Ų
Total solvent-accessible surface area of free ligand
BSA total
460.3Ų
Buried surface area upon binding
BSA apolar
406.9Ų
Hydrophobic contacts buried
BSA polar
53.3Ų
Polar contacts buried
Fraction buried
54.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
88.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3331.7Ų
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
1521.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)