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
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
22.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.75, Jaccard 0.67, H-bond role recall 0.00
Reason: no major geometry red flags detected
1 protein-contact clashes
42% of hydrophobic surface appears solvent-exposed (8/19 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.723 kcal/mol/HA)
✓ Good fit quality (FQ -6.82)
✓ Strong H-bond network (6 bonds)
✓ Good burial (48% SASA buried)
✓ Lipophilic contacts well-matched (74%)
✗ High strain energy (22.6 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (15)
Score
-20.231
kcal/mol
LE
-0.723
kcal/mol/HA
Fit Quality
-6.82
FQ (Leeson)
HAC
28
heavy atoms
MW
403
Da
LogP
1.57
cLogP
Interaction summary
HB 6
HY 11
PI 0
CLASH 1
⚠ Exposure 42%
Interaction summary
HB 6
HY 11
PI 0
CLASH 1
⚠ Exposure 42%
Partial hydrophobic solvent exposure
42% of hydrophobic surface appears solvent-exposed (8/19 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 19
Buried (contacted) 11
Exposed 8
LogP 1.57
H-bonds 6
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
| Final rank | 4.133 | Score | -20.231 |
|---|---|---|---|
| Inter norm | -0.682 | Intra norm | -0.040 |
| Top1000 | no | Excluded | no |
| Contacts | 7 | H-bonds | 6 |
| Artifact reason | geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 22.6 | ||
| Residues |
ASN402
GLU467
LEU399
LYS410
PHE396
PRO398
THR397
| ||
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 | 6 | Native recall | 0.75 |
| Jaccard | 0.67 | 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 |
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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 434 | 2.1071148639617516 | -0.846303 | -18.6929 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 458 | 4.132713146996729 | -0.682085 | -20.2314 | 6 | 7 | 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
-20.231kcal/mol
Ligand efficiency (LE)
-0.7226kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.821
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
403.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.57
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
22.62kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
81.05kcal/mol
Minimised FF energy
58.43kcal/mol
SASA & burial
✓ computed
SASA (unbound)
643.5Ų
Total solvent-accessible surface area of free ligand
BSA total
306.9Ų
Buried surface area upon binding
BSA apolar
225.8Ų
Hydrophobic contacts buried
BSA polar
81.2Ų
Polar contacts buried
Fraction buried
47.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
73.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3059.1Ų
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
1498.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)