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 mixed
SASA done
Strain ΔE
25.0 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.42, Jaccard 0.25
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.945 kcal/mol/HA)
✓ Good fit quality (FQ -8.47)
✓ Strong H-bond network (7 bonds)
✓ Good burial (65% SASA buried)
✗ High strain energy (25.0 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (10)
Score
-22.681
kcal/mol
LE
-0.945
kcal/mol/HA
Fit Quality
-8.47
FQ (Leeson)
HAC
24
heavy atoms
MW
390
Da
LogP
0.89
cLogP
Interaction summary
HB 7
HY 24
PI 0
CLASH 2
Interaction summary
HB 7
HY 24
PI 0
CLASH 2
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
| Final rank | 4.416 | Score | -22.681 |
|---|---|---|---|
| Inter norm | -1.001 | Intra norm | 0.056 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 7 |
| Artifact reason | geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 25.0 | ||
| Residues |
ALA90
ASN91
GLY214
GLY215
LYS211
LYS89
LYS93
PRO187
PRO212
PRO213
TRP92
TYR210
VAL88
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6RB5 | Contacts | 12 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA90
ARG74
GLY85
LEU73
LYS89
MET70
PHE83
PRO212
PRO213
SER86
SER87
VAL88
| ||
| Current overlap | 5 | Native recall | 0.42 |
| Jaccard | 0.25 | 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 | T16 | Atoms | 7551 |
|---|---|---|---|
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 593 | 3.7354699627388626 | -1.4208 | -26.7416 | 11 | 21 | 0 | 0.00 | - | - | no | Open |
| 580 | 4.025960175151159 | -0.986819 | -19.9183 | 14 | 16 | 0 | 0.00 | - | - | no | Open |
| 597 | 4.400529884772353 | -0.977976 | -20.7072 | 7 | 17 | 0 | 0.00 | - | - | no | Open |
| 589 | 4.415742123828827 | -1.00117 | -22.6809 | 7 | 13 | 5 | 0.42 | - | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.681kcal/mol
Ligand efficiency (LE)
-0.9450kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.469
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
389.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.89
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
25.01kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-161.16kcal/mol
Minimised FF energy
-186.17kcal/mol
SASA & burial
✓ computed
SASA (unbound)
581.2Ų
Total solvent-accessible surface area of free ligand
BSA total
377.1Ų
Buried surface area upon binding
BSA apolar
219.1Ų
Hydrophobic contacts buried
BSA polar
157.9Ų
Polar contacts buried
Fraction buried
64.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
58.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2923.0Ų
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
1510.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)