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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native mixed
SASA done
Strain ΔE
18.5 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.54, Jaccard 0.41
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.103 kcal/mol/HA)
✓ Good fit quality (FQ -9.23)
✓ Good H-bonds (3 bonds)
✓ Deep burial (66% SASA buried)
✗ Moderate strain (18.5 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-22.060
kcal/mol
LE
-1.103
kcal/mol/HA
Fit Quality
-9.23
FQ (Leeson)
HAC
20
heavy atoms
MW
313
Da
LogP
0.81
cLogP
Final rank
2.2579
rank score
Inter norm
-1.096
normalised
Contacts
11
H-bonds 7
Interaction summary
HBD 3
HY 3
PI 1
CLASH 1
Interaction summary
HBD 3
HY 3
PI 1
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
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 | 7 | Native recall | 0.54 |
| Jaccard | 0.41 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 256 | 0.15772456433515986 | -1.39322 | -27.5062 | 8 | 14 | 0 | 0.00 | - | - | no | Open |
| 326 | 1.7660606604934106 | -1.01819 | -19.6306 | 9 | 8 | 0 | 0.00 | - | - | no | Open |
| 277 | 1.8546395330541607 | -1.1627 | -22.7243 | 10 | 17 | 0 | 0.00 | - | - | no | Open |
| 335 | 1.9539662524601658 | -1.4959 | -28.3343 | 10 | 14 | 0 | 0.00 | - | - | no | Open |
| 298 | 2.257908716162415 | -1.0958 | -22.0596 | 7 | 11 | 7 | 0.54 | - | - | no | Current |
| 400 | 2.419978712999776 | -1.28962 | -25.9234 | 9 | 16 | 0 | 0.00 | - | - | no | Open |
| 274 | 2.725557170482087 | -1.20833 | -23.6186 | 8 | 14 | 0 | 0.00 | - | - | no | Open |
| 372 | 2.95166993836523 | -1.43344 | -26.7737 | 8 | 13 | 0 | 0.00 | - | - | no | Open |
| 256 | 3.0930541913905487 | -1.30737 | -26.3803 | 9 | 14 | 0 | 0.00 | - | - | no | Open |
| 336 | 3.114127828859795 | -1.30283 | -25.5336 | 6 | 15 | 0 | 0.00 | - | - | no | Open |
| 348 | 3.3534428929750644 | -1.35737 | -25.171 | 6 | 15 | 0 | 0.00 | - | - | no | Open |
| 320 | 3.4590025533125908 | -1.2212 | -24.8485 | 8 | 17 | 0 | 0.00 | - | - | no | Open |
| 230 | 3.7784047479922487 | -1.38875 | -26.8164 | 11 | 13 | 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
-22.060kcal/mol
Ligand efficiency (LE)
-1.1030kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.230
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
20HA
Physicochemical properties
Molecular weight
313.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.81
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.46kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-82.86kcal/mol
Minimised FF energy
-101.32kcal/mol
SASA & burial
✓ computed
SASA (unbound)
503.7Ų
Total solvent-accessible surface area of free ligand
BSA total
330.2Ų
Buried surface area upon binding
BSA apolar
162.2Ų
Hydrophobic contacts buried
BSA polar
168.0Ų
Polar contacts buried
Fraction buried
65.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
49.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2915.2Ų
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
1457.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)