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 high
Native strong
SASA done
Strain ΔE
9.7 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.62, Jaccard 0.42
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.910 kcal/mol/HA)
✓ Good fit quality (FQ -8.03)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (74% SASA buried)
✓ Lipophilic contacts well-matched (95%)
✗ Moderate strain (9.7 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (3)
✗ Internal clashes (9)
Score
-20.927
kcal/mol
LE
-0.910
kcal/mol/HA
Fit Quality
-8.03
FQ (Leeson)
HAC
23
heavy atoms
MW
300
Da
LogP
3.75
cLogP
Interaction summary
HB 6
HY 24
PI 4
CLASH 1
Interaction summary
HB 6
HY 24
PI 4
CLASH 1
| Final rank | 0.590 | Score | -20.927 |
|---|---|---|---|
| Inter norm | -0.955 | Intra norm | 0.046 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 6 |
| Artifact reason | geometry warning; 9 clashes; 3 protein contact clashes | ||
| Residues |
CYS52
GLU18
GLY13
GLY49
GLY50
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 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 276 | -0.13976627593331645 | -1.47676 | -33.8684 | 7 | 13 | 0 | 0.00 | - | - | no | Open |
| 266 | -0.1272805151622386 | -1.43749 | -33.0386 | 7 | 13 | 0 | 0.00 | - | - | no | Open |
| 291 | 0.5901992826957818 | -0.955457 | -20.9268 | 6 | 14 | 8 | 0.62 | - | - | no | Current |
| 270 | 0.7471206776409113 | -1.09931 | -23.5478 | 2 | 19 | 0 | 0.00 | - | - | no | Open |
| 316 | 1.8816462000984255 | -1.05627 | -24.1642 | 4 | 14 | 0 | 0.00 | - | - | no | Open |
| 212 | 2.886404467202735 | -1.21041 | -25.7311 | 5 | 21 | 0 | 0.00 | - | - | no | Open |
| 366 | 3.3581943353758192 | -0.985005 | -21.6018 | 5 | 15 | 0 | 0.00 | - | - | no | Open |
| 264 | 5.09030891194505 | -1.02523 | -22.5298 | 4 | 16 | 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
-20.927kcal/mol
Ligand efficiency (LE)
-0.9099kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.030
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
300.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.75
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
9.71kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
59.45kcal/mol
Minimised FF energy
49.74kcal/mol
SASA & burial
✓ computed
SASA (unbound)
570.2Ų
Total solvent-accessible surface area of free ligand
BSA total
423.6Ų
Buried surface area upon binding
BSA apolar
400.8Ų
Hydrophobic contacts buried
BSA polar
22.8Ų
Polar contacts buried
Fraction buried
74.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
94.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3153.6Ų
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
1470.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)