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
32.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.85, Jaccard 0.61
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.633 kcal/mol/HA)
✓ Good fit quality (FQ -6.44)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (67% SASA buried)
✓ Lipophilic contacts well-matched (76%)
✗ Very high strain energy (32.6 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (14)
Score
-22.808
kcal/mol
LE
-0.633
kcal/mol/HA
Fit Quality
-6.44
FQ (Leeson)
HAC
36
heavy atoms
MW
511
Da
LogP
-0.77
cLogP
Interaction summary
HB 6
HY 24
PI 3
CLASH 2
Interaction summary
HB 6
HY 24
PI 3
CLASH 2
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 | 4.247 | Score | -22.808 |
|---|---|---|---|
| Inter norm | -0.596 | Intra norm | -0.038 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 6 |
| Artifact reason | geometry warning; 14 clashes; 2 protein clashes; high strain Δ 32.3 | ||
| Residues |
ASP105
ASP116
GLU18
GLY112
GLY13
GLY49
ILE106
ILE339
LEU17
MET113
SER109
SER14
THR117
TRP21
TYR110
VAL53
| ||
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 | 11 | Native recall | 0.85 |
| Jaccard | 0.61 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 72 | 3.8594501751747776 | -0.827056 | -23.8656 | 4 | 22 | 0 | 0.00 | - | - | no | Open |
| 40 | 4.135873877091396 | -0.880898 | -31.6966 | 12 | 14 | 0 | 0.00 | - | - | no | Open |
| 57 | 4.246759468271501 | -0.595939 | -22.8076 | 6 | 16 | 11 | 0.85 | - | - | no | Current |
| 68 | 5.222560969371158 | -0.606925 | -19.6983 | 10 | 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
-22.808kcal/mol
Ligand efficiency (LE)
-0.6335kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.439
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
36HA
Physicochemical properties
Molecular weight
510.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.77
Lipinski: ≤ 5
Rotatable bonds
10
Conformational strain (MMFF94s)
Strain energy (ΔE)
32.56kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
10.96kcal/mol
Minimised FF energy
-21.60kcal/mol
SASA & burial
✓ computed
SASA (unbound)
799.4Ų
Total solvent-accessible surface area of free ligand
BSA total
532.1Ų
Buried surface area upon binding
BSA apolar
407.2Ų
Hydrophobic contacts buried
BSA polar
124.9Ų
Polar contacts buried
Fraction buried
66.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
76.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3218.8Ų
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
1504.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)