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
13.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.50, Jaccard 0.35
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.932 kcal/mol/HA)
✓ Good fit quality (FQ -8.47)
✓ Good H-bonds (5 bonds)
✓ Deep burial (66% SASA buried)
✓ Lipophilic contacts well-matched (75%)
✗ Moderate strain (13.1 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (12)
Score
-23.303
kcal/mol
LE
-0.932
kcal/mol/HA
Fit Quality
-8.47
FQ (Leeson)
HAC
25
heavy atoms
MW
354
Da
LogP
3.73
cLogP
Final rank
4.2749
rank score
Inter norm
-0.943
normalised
Contacts
11
H-bonds 7
Interaction summary
HBD 1
HBA 4
HY 5
PI 0
CLASH 1
Interaction summary
HBD 1
HBA 4
HY 5
PI 0
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.
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 | 6 | Native recall | 0.50 |
| Jaccard | 0.35 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 574 | 1.1312051985470015 | -0.939435 | -19.2616 | 2 | 15 | 0 | 0.00 | - | - | no | Open |
| 576 | 1.7780358649461194 | -1.28763 | -30.539 | 5 | 16 | 0 | 0.00 | - | - | no | Open |
| 602 | 2.0507560126483133 | -1.01307 | -21.9618 | 11 | 15 | 0 | 0.00 | - | - | no | Open |
| 600 | 2.1388450417912015 | -0.969677 | -24.1377 | 7 | 14 | 0 | 0.00 | - | - | no | Open |
| 571 | 3.941488146223378 | -1.11702 | -30.045 | 6 | 14 | 0 | 0.00 | - | - | no | Open |
| 573 | 4.1861124646984695 | -1.10317 | -24.9592 | 7 | 13 | 0 | 0.00 | - | - | no | Open |
| 591 | 4.274920705282722 | -0.942757 | -23.3028 | 7 | 11 | 6 | 0.50 | - | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.303kcal/mol
Ligand efficiency (LE)
-0.9321kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.474
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
354.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.73
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.06kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
59.14kcal/mol
Minimised FF energy
46.08kcal/mol
SASA & burial
✓ computed
SASA (unbound)
589.0Ų
Total solvent-accessible surface area of free ligand
BSA total
391.7Ų
Buried surface area upon binding
BSA apolar
294.5Ų
Hydrophobic contacts buried
BSA polar
97.2Ų
Polar contacts buried
Fraction buried
66.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
75.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3060.3Ų
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
1462.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)