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 strong
SASA done
Strain ΔE
19.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.62, Jaccard 0.42
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.809 kcal/mol/HA)
✓ Good fit quality (FQ -7.46)
✓ Good H-bonds (5 bonds)
✓ Deep burial (70% SASA buried)
✓ Lipophilic contacts well-matched (79%)
✗ Moderate strain (19.2 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (4)
✗ Internal clashes (7)
Score
-21.044
kcal/mol
LE
-0.809
kcal/mol/HA
Fit Quality
-7.46
FQ (Leeson)
HAC
26
heavy atoms
MW
366
Da
LogP
4.23
cLogP
Interaction summary
HB 5
HY 24
PI 4
CLASH 2
Interaction summary
HB 5
HY 24
PI 4
CLASH 2
| Final rank | 0.696 | Score | -21.044 |
|---|---|---|---|
| Inter norm | -0.871 | Intra norm | 0.062 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 5 |
| Artifact reason | geometry warning; 7 clashes; 4 protein contact clashes | ||
| Residues |
CYS52
GLU18
GLY13
GLY49
GLY50
ILE339
LEU17
MET113
SER109
SER14
THR335
TRP21
TYR110
VAL53
| ||
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
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 | 8 | Native recall | 0.62 |
| Jaccard | 0.42 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 385 | 0.11343953156520836 | -0.929712 | -20.9222 | 3 | 13 | 0 | 0.00 | - | - | no | Open |
| 358 | 0.2153898242443873 | -1.199 | -28.6007 | 6 | 17 | 0 | 0.00 | - | - | no | Open |
| 410 | 0.6960914851731806 | -0.871034 | -21.0438 | 5 | 14 | 8 | 0.62 | - | - | no | Current |
| 389 | 1.9500425061587037 | -1.21926 | -31.7101 | 7 | 12 | 0 | 0.00 | - | - | no | Open |
| 385 | 3.3575131675575403 | -0.875522 | -21.5818 | 6 | 15 | 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
-21.044kcal/mol
Ligand efficiency (LE)
-0.8094kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.457
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
366.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.23
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
19.23kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
81.27kcal/mol
Minimised FF energy
62.04kcal/mol
SASA & burial
✓ computed
SASA (unbound)
646.3Ų
Total solvent-accessible surface area of free ligand
BSA total
453.6Ų
Buried surface area upon binding
BSA apolar
357.5Ų
Hydrophobic contacts buried
BSA polar
96.1Ų
Polar contacts buried
Fraction buried
70.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
78.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3117.4Ų
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
1481.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)