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 mixed
SASA done
Strain ΔE
15.7 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.46, Jaccard 0.24
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 (-0.722 kcal/mol/HA)
✓ Good fit quality (FQ -6.65)
✓ Good H-bonds (5 bonds)
✓ Deep burial (74% SASA buried)
✓ Lipophilic contacts well-matched (84%)
✗ Moderate strain (15.7 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (6)
✗ Many internal clashes (12)
Score
-18.759
kcal/mol
LE
-0.722
kcal/mol/HA
Fit Quality
-6.65
FQ (Leeson)
HAC
26
heavy atoms
MW
344
Da
LogP
4.45
cLogP
Interaction summary
HB 5
HY 22
PI 1
CLASH 3
Interaction summary
HB 5
HY 22
PI 1
CLASH 3
| Final rank | 1.548 | Score | -18.759 |
|---|---|---|---|
| Inter norm | -0.792 | Intra norm | 0.070 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 5 |
| Artifact reason | geometry warning; 12 clashes; 6 protein contact clashes | ||
| Residues |
CYS52
CYS57
FAD501
GLU18
GLY13
GLY49
GLY50
ILE339
LEU17
LYS60
LYS61
PHE367
PRO336
SER14
THR335
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 | 6 | Native recall | 0.46 |
| Jaccard | 0.24 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 544 | 1.1779734304124212 | -0.717772 | -18.7802 | 4 | 13 | 0 | 0.00 | - | - | no | Open |
| 561 | 1.5479325319184944 | -0.791977 | -18.7589 | 5 | 18 | 6 | 0.46 | - | - | no | Current |
| 531 | 3.9252532185645412 | -1.11124 | -29.5082 | 11 | 16 | 0 | 0.00 | - | - | no | Open |
| 566 | 3.9816480132556946 | -0.955608 | -19.9921 | 6 | 10 | 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
-18.759kcal/mol
Ligand efficiency (LE)
-0.7215kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.647
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
344.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.45
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
15.69kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
125.23kcal/mol
Minimised FF energy
109.55kcal/mol
SASA & burial
✓ computed
SASA (unbound)
613.9Ų
Total solvent-accessible surface area of free ligand
BSA total
455.6Ų
Buried surface area upon binding
BSA apolar
384.1Ų
Hydrophobic contacts buried
BSA polar
71.5Ų
Polar contacts buried
Fraction buried
74.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
84.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3114.7Ų
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
1494.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)