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 high
Native strong
SASA done
Strain ΔE
29.9 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.69, Jaccard 0.50
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.975 kcal/mol/HA)
✓ Good fit quality (FQ -8.98)
✓ Good H-bonds (3 bonds)
✓ Deep burial (72% SASA buried)
✓ Lipophilic contacts well-matched (93%)
✗ High strain energy (29.9 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (13)
Score
-25.350
kcal/mol
LE
-0.975
kcal/mol/HA
Fit Quality
-8.98
FQ (Leeson)
HAC
26
heavy atoms
MW
350
Da
LogP
2.08
cLogP
Final rank
3.6214
rank score
Inter norm
-0.903
normalised
Contacts
14
H-bonds 6
Interaction summary
HBD 3
HY 5
PI 2
CLASH 2
Interaction summary
HBD 3
HY 5
PI 2
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 1.
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: permissive.
| 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 | 0.50 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 33 | 1.6930652387964553 | -1.3032 | -33.8634 | 6 | 17 | 0 | 0.00 | - | - | no | Open |
| 25 | 2.37677582883771 | -1.09051 | -30.1724 | 6 | 17 | 0 | 0.00 | - | - | no | Open |
| 12 | 2.44585948723262 | -0.900816 | -20.7969 | 5 | 15 | 0 | 0.00 | - | - | no | Open |
| 35 | 2.5616248823522323 | -0.851804 | -21.5439 | 6 | 20 | 0 | 0.00 | - | - | no | Open |
| 153 | 2.897957358189819 | -0.8562 | -22.5503 | 4 | 19 | 0 | 0.00 | - | - | no | Open |
| 111 | 3.0202415484740994 | -1.0648 | -31.0336 | 6 | 17 | 0 | 0.00 | - | - | no | Open |
| 24 | 3.3091876015919386 | -1.08568 | -25.0988 | 6 | 16 | 0 | 0.00 | - | - | no | Open |
| 19 | 3.4171330511542393 | -0.834551 | -20.0158 | 4 | 11 | 8 | 0.62 | - | - | no | Open |
| 95 | 3.4786804256067114 | -1.14676 | -28.8385 | 7 | 19 | 0 | 0.00 | - | - | no | Open |
| 124 | 3.6213626191011485 | -0.903161 | -25.3504 | 6 | 14 | 9 | 0.69 | - | - | no | Current |
| 17 | 3.6275869878240954 | -0.920544 | -21.0159 | 12 | 15 | 0 | 0.00 | - | - | no | Open |
| 148 | 3.89202282370617 | -0.806911 | -21.6887 | 5 | 10 | 0 | 0.00 | - | - | no | Open |
| 25 | 4.022373065804421 | -0.812568 | -20.336 | 5 | 10 | 0 | 0.00 | - | - | no | Open |
| 27 | 4.286510035161286 | -1.21476 | -29.2815 | 7 | 19 | 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
-25.350kcal/mol
Ligand efficiency (LE)
-0.9750kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.983
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
350.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.08
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
29.93kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-128.67kcal/mol
Minimised FF energy
-158.60kcal/mol
SASA & burial
✓ computed
SASA (unbound)
606.5Ų
Total solvent-accessible surface area of free ligand
BSA total
439.8Ų
Buried surface area upon binding
BSA apolar
410.6Ų
Hydrophobic contacts buried
BSA polar
29.2Ų
Polar contacts buried
Fraction buried
72.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
93.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3159.7Ų
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
1465.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)