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
Reject
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native mixed
SASA done
Strain ΔE
43.5 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.54, Jaccard 0.29
Reason: strain 43.5 kcal/mol
strain ΔE 43.5 kcal/mol
3 protein-contact clashes
3 intramolecular clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.416 kcal/mol/HA)
✓ Good fit quality (FQ -4.43)
✓ Good burial (60% SASA buried)
✓ Lipophilic contacts well-matched (94%)
✗ Extreme strain energy (43.5 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (20)
Score
-17.910
kcal/mol
LE
-0.416
kcal/mol/HA
Fit Quality
-4.43
FQ (Leeson)
HAC
43
heavy atoms
MW
654
Da
LogP
7.33
cLogP
Final rank
4.4717
rank score
Inter norm
-0.517
normalised
Contacts
18
H-bonds 5
Interaction summary
HBD 2
HY 9
PI 1
CLASH 3
Interaction summary
HBD 2
HY 9
PI 1
CLASH 3
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
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 | 7 | Native recall | 0.54 |
| Jaccard | 0.29 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 17 | 2.8583517843052655 | -0.480348 | -20.5442 | 1 | 13 | 0 | 0.00 | - | - | no | Open |
| 26 | 3.260679601160878 | -0.760166 | -29.0923 | 2 | 18 | 0 | 0.00 | - | - | no | Open |
| 8 | 3.4006655898136917 | -0.530249 | -19.8543 | 2 | 17 | 0 | 0.00 | - | - | no | Open |
| 23 | 4.018701128647769 | -0.785627 | -29.6147 | 2 | 17 | 0 | 0.00 | - | - | no | Open |
| 12 | 4.471718256580671 | -0.517338 | -17.9095 | 5 | 18 | 7 | 0.54 | - | - | no | Current |
| 20 | 5.128692228900877 | -0.670586 | -22.7951 | 6 | 17 | 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
-17.910kcal/mol
Ligand efficiency (LE)
-0.4165kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.426
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
43HA
Physicochemical properties
Molecular weight
654.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
7.33
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
43.48kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
287.24kcal/mol
Minimised FF energy
243.76kcal/mol
SASA & burial
✓ computed
SASA (unbound)
963.1Ų
Total solvent-accessible surface area of free ligand
BSA total
574.1Ų
Buried surface area upon binding
BSA apolar
537.4Ų
Hydrophobic contacts buried
BSA polar
36.6Ų
Polar contacts buried
Fraction buried
59.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
93.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3347.1Ų
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
1648.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)