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 strong
SASA done
Strain ΔE
12.4 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.75, Jaccard 0.53
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.816 kcal/mol/HA)
✓ Good fit quality (FQ -7.70)
✓ Deep burial (74% SASA buried)
✓ Lipophilic contacts well-matched (90%)
✗ Moderate strain (12.4 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (11)
Score
-22.837
kcal/mol
LE
-0.816
kcal/mol/HA
Fit Quality
-7.70
FQ (Leeson)
HAC
28
heavy atoms
MW
378
Da
LogP
1.89
cLogP
Final rank
3.3065
rank score
Inter norm
-0.842
normalised
Contacts
14
H-bonds 2
Interaction summary
HBD 2
HY 8
PI 0
CLASH 2
Interaction summary
HBD 2
HY 8
PI 0
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
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 | 9 | Native recall | 0.75 |
| Jaccard | 0.53 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 219 | 3.1793306613425734 | -0.841668 | -22.4296 | 2 | 14 | 9 | 0.75 | - | - | no | Open |
| 226 | 3.2272005545546607 | -0.868585 | -23.6964 | 2 | 14 | 0 | 0.00 | - | - | no | Open |
| 279 | 3.2481943009444896 | -0.861554 | -23.113 | 2 | 14 | 0 | 0.00 | - | - | no | Open |
| 274 | 3.306493464332146 | -0.841567 | -22.8375 | 2 | 14 | 9 | 0.75 | - | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.837kcal/mol
Ligand efficiency (LE)
-0.8156kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.700
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
377.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.89
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
12.41kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
121.31kcal/mol
Minimised FF energy
108.89kcal/mol
SASA & burial
✓ computed
SASA (unbound)
631.3Ų
Total solvent-accessible surface area of free ligand
BSA total
469.5Ų
Buried surface area upon binding
BSA apolar
421.3Ų
Hydrophobic contacts buried
BSA polar
48.1Ų
Polar contacts buried
Fraction buried
74.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
89.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3200.7Ų
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
1438.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)