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
17.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.54, Jaccard 0.47
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.921 kcal/mol/HA)
✓ Good fit quality (FQ -8.00)
✓ Good H-bonds (4 bonds)
✓ Deep burial (67% SASA buried)
✓ Lipophilic contacts well-matched (72%)
✗ Moderate strain (17.6 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-20.264
kcal/mol
LE
-0.921
kcal/mol/HA
Fit Quality
-8.00
FQ (Leeson)
HAC
22
heavy atoms
MW
297
Da
LogP
2.30
cLogP
Interaction summary
HB 4
HY 7
PI 2
CLASH 1
Interaction summary
HB 4
HY 7
PI 2
CLASH 1
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
| Final rank | 2.615 | Score | -20.264 |
|---|---|---|---|
| Inter norm | -0.940 | Intra norm | 0.019 |
| Top1000 | no | Excluded | no |
| Contacts | 9 | H-bonds | 4 |
| Artifact reason | geometry warning; 7 clashes; 2 protein clashes | ||
| Residues |
GLU18
ILE106
ILE339
LEU17
MET113
SER109
SER14
TRP21
TYR110
| ||
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 | 0.47 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 220 | 0.3651391185133525 | -1.45139 | -23.7405 | 8 | 14 | 0 | 0.00 | - | - | no | Open |
| 192 | 0.4571207130802301 | -1.18119 | -19.2496 | 10 | 16 | 0 | 0.00 | - | - | no | Open |
| 237 | 1.5063260990891212 | -1.13516 | -23.1709 | 4 | 15 | 0 | 0.00 | - | - | no | Open |
| 247 | 1.5181578036895516 | -1.089 | -19.0581 | 9 | 17 | 0 | 0.00 | - | - | no | Open |
| 243 | 1.7178078774494703 | -1.28667 | -20.7882 | 8 | 13 | 0 | 0.00 | - | - | no | Open |
| 232 | 1.8651070569406785 | -1.47707 | -29.7815 | 7 | 16 | 0 | 0.00 | - | - | no | Open |
| 198 | 2.1445626433417684 | -1.42852 | -28.7517 | 8 | 19 | 0 | 0.00 | - | - | no | Open |
| 213 | 2.3624501248232654 | -1.20095 | -22.4306 | 10 | 15 | 0 | 0.00 | - | - | no | Open |
| 155 | 2.5177967963534 | -1.60533 | -28.0634 | 11 | 18 | 0 | 0.00 | - | - | no | Open |
| 242 | 2.61548570124989 | -0.940053 | -20.2644 | 4 | 9 | 7 | 0.54 | - | - | no | Current |
| 165 | 2.843997714984992 | -1.28647 | -22.6883 | 12 | 13 | 0 | 0.00 | - | - | no | Open |
| 153 | 3.038012358487256 | -1.13257 | -24.4214 | 10 | 15 | 0 | 0.00 | - | - | no | Open |
| 223 | 4.2149665993990615 | -1.33738 | -26.7053 | 8 | 11 | 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
-20.264kcal/mol
Ligand efficiency (LE)
-0.9211kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.997
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
22HA
Physicochemical properties
Molecular weight
297.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.30
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.56kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
51.97kcal/mol
Minimised FF energy
34.40kcal/mol
SASA & burial
✓ computed
SASA (unbound)
523.5Ų
Total solvent-accessible surface area of free ligand
BSA total
352.5Ų
Buried surface area upon binding
BSA apolar
252.4Ų
Hydrophobic contacts buried
BSA polar
100.1Ų
Polar contacts buried
Fraction buried
67.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
71.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3019.9Ų
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
1451.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)