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 medium
Native strong
SASA done
Strain ΔE
20.0 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.69, Jaccard 0.47
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.856 kcal/mol/HA)
✓ Good fit quality (FQ -8.08)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (65% SASA buried)
✓ Lipophilic contacts well-matched (86%)
✗ High strain energy (20.0 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (13)
Score
-23.976
kcal/mol
LE
-0.856
kcal/mol/HA
Fit Quality
-8.08
FQ (Leeson)
HAC
28
heavy atoms
MW
396
Da
LogP
4.29
cLogP
Interaction summary
HB 6
HY 21
PI 3
CLASH 3
Interaction summary
HB 6
HY 21
PI 3
CLASH 3
| Final rank | 2.930 | Score | -23.976 |
|---|---|---|---|
| Inter norm | -0.755 | Intra norm | -0.101 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 6 |
| Artifact reason | geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 20.0 | ||
| Residues |
CYS52
GLU18
GLY13
GLY49
GLY50
ILE106
ILE339
LEU17
MET113
SER14
THR335
TRP21
TYR110
VAL53
VAL58
| ||
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 | 9 | Native recall | 0.69 |
| Jaccard | 0.47 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 134 | 0.8787301390419879 | -0.927371 | -30.4255 | 4 | 16 | 0 | 0.00 | - | - | no | Open |
| 132 | 1.362090692333166 | -0.696089 | -21.8705 | 5 | 10 | 0 | 0.00 | - | - | no | Open |
| 56 | 2.11446041467362 | -0.89143 | -27.6672 | 10 | 15 | 0 | 0.00 | - | - | no | Open |
| 105 | 2.2397610215021095 | -0.872416 | -27.7402 | 3 | 16 | 0 | 0.00 | - | - | no | Open |
| 89 | 2.323411644243609 | -0.98876 | -30.0238 | 10 | 18 | 0 | 0.00 | - | - | no | Open |
| 94 | 2.6000090607976754 | -1.37236 | -42.7819 | 9 | 19 | 0 | 0.00 | - | - | no | Open |
| 105 | 2.9296044097954415 | -0.755315 | -23.9764 | 6 | 15 | 9 | 0.69 | - | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.976kcal/mol
Ligand efficiency (LE)
-0.8563kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.084
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
395.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.29
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
20.01kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-76.74kcal/mol
Minimised FF energy
-96.74kcal/mol
SASA & burial
✓ computed
SASA (unbound)
664.9Ų
Total solvent-accessible surface area of free ligand
BSA total
433.7Ų
Buried surface area upon binding
BSA apolar
373.6Ų
Hydrophobic contacts buried
BSA polar
60.1Ų
Polar contacts buried
Fraction buried
65.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
86.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3177.5Ų
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
1467.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)