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 high
Native mixed
SASA done
Strain ΔE
13.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.42, Jaccard 0.28
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.081 kcal/mol/HA)
✓ Good fit quality (FQ -9.22)
✓ Good H-bonds (4 bonds)
✓ Good burial (65% SASA buried)
✓ Lipophilic contacts well-matched (87%)
✗ Moderate strain (13.6 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (11)
Score
-22.694
kcal/mol
LE
-1.081
kcal/mol/HA
Fit Quality
-9.22
FQ (Leeson)
HAC
21
heavy atoms
MW
277
Da
LogP
3.20
cLogP
Interaction summary
HB 4
HY 18
PI 0
CLASH 2
Interaction summary
HB 4
HY 18
PI 0
CLASH 2
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 | 3.184 | Score | -22.694 |
|---|---|---|---|
| Inter norm | -1.135 | Intra norm | 0.054 |
| Top1000 | no | Excluded | no |
| Contacts | 11 | H-bonds | 4 |
| Artifact reason | geometry warning; 11 clashes; 2 protein clashes | ||
| Residues |
ALA90
ASN91
GLY214
LYS211
LYS89
PRO187
PRO212
PRO213
TRP92
TYR210
VAL88
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6RB5 | Contacts | 12 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA90
ARG74
GLY85
LEU73
LYS89
MET70
PHE83
PRO212
PRO213
SER86
SER87
VAL88
| ||
| Current overlap | 5 | Native recall | 0.42 |
| Jaccard | 0.28 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
Protein summary
493 residues
| Protein target | T16 | Atoms | 7551 |
|---|---|---|---|
| Residues | 493 | 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:276; 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 571 | 2.0935925308309 | -1.06981 | -24.8203 | 4 | 14 | 0 | 0.00 | - | - | no | Open |
| 575 | 2.5837901059382946 | -1.03463 | -24.0075 | 5 | 14 | 0 | 0.00 | - | - | no | Open |
| 545 | 2.674304460927894 | -1.13412 | -26.138 | 7 | 13 | 0 | 0.00 | - | - | no | Open |
| 575 | 3.1841179957797565 | -1.13473 | -22.6938 | 4 | 11 | 5 | 0.42 | - | - | no | Current |
| 567 | 4.607903799469551 | -1.16439 | -21.1887 | 7 | 14 | 0 | 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
-22.694kcal/mol
Ligand efficiency (LE)
-1.0807kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.218
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
277.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.20
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.55kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
74.14kcal/mol
Minimised FF energy
60.59kcal/mol
SASA & burial
✓ computed
SASA (unbound)
524.3Ų
Total solvent-accessible surface area of free ligand
BSA total
340.9Ų
Buried surface area upon binding
BSA apolar
295.5Ų
Hydrophobic contacts buried
BSA polar
45.4Ų
Polar contacts buried
Fraction buried
65.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
86.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3058.7Ų
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
4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1492.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)