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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
19.5 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.77, Jaccard 0.53
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.017 kcal/mol/HA)
✓ Good fit quality (FQ -9.25)
✓ Good H-bonds (3 bonds)
✓ Deep burial (75% SASA buried)
✓ Lipophilic contacts well-matched (63%)
✗ Moderate strain (19.5 kcal/mol)
✗ Geometry warnings
Score
-25.435
kcal/mol
LE
-1.017
kcal/mol/HA
Fit Quality
-9.25
FQ (Leeson)
HAC
25
heavy atoms
MW
375
Da
LogP
2.47
cLogP
Final rank
2.7474
rank score
Inter norm
-0.976
normalised
Contacts
16
H-bonds 6
Interaction summary
HBD 1
HBA 2
HY 4
PI 2
CLASH 3
Interaction summary
HBD 1
HBA 2
HY 4
PI 2
CLASH 3
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
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 | 13 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ASP116
GLU18
GLY112
ILE106
LEU17
MET113
SER109
THR117
THR335
TRP21
TYR110
VAL53
VAL58
| ||
| Current overlap | 10 | Native recall | 0.77 |
| 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 | T18 | Atoms | 7550 |
|---|---|---|---|
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 621 | 1.4578474202582212 | -1.08581 | -28.5446 | 5 | 12 | 0 | 0.00 | - | - | no | Open |
| 630 | 2.747431510807603 | -0.975966 | -25.4353 | 6 | 16 | 10 | 0.77 | - | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-25.435kcal/mol
Ligand efficiency (LE)
-1.0174kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.249
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
375.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.47
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
19.47kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-32.62kcal/mol
Minimised FF energy
-52.09kcal/mol
SASA & burial
✓ computed
SASA (unbound)
635.0Ų
Total solvent-accessible surface area of free ligand
BSA total
473.6Ų
Buried surface area upon binding
BSA apolar
299.2Ų
Hydrophobic contacts buried
BSA polar
174.3Ų
Polar contacts buried
Fraction buried
74.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
63.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3035.2Ų
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
1475.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)