Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
16.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.69, Jaccard 0.50
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.711 kcal/mol/HA)
✓ Good fit quality (FQ -6.55)
✓ Deep burial (74% SASA buried)
✓ Lipophilic contacts well-matched (79%)
✗ Moderate strain (16.4 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (2)
✗ Internal clashes (5)
Score
-18.497
kcal/mol
LE
-0.711
kcal/mol/HA
Fit Quality
-6.55
FQ (Leeson)
HAC
26
heavy atoms
MW
366
Da
LogP
2.92
cLogP
Interaction summary
HB 1
HY 24
PI 4
CLASH 1
Interaction summary
HB 1
HY 24
PI 4
CLASH 1
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 | 0.198 | Score | -18.497 |
|---|---|---|---|
| Inter norm | -0.837 | Intra norm | 0.126 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 1 |
| Artifact reason | geometry warning; 5 clashes; 2 protein contact clashes | ||
| Residues |
CYS52
GLU18
GLY13
GLY49
ILE339
LEU17
MET113
SER109
SER14
THR335
TRP21
TYR110
VAL53
VAL58
| ||
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 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 253 | 0.19807840433788065 | -0.837071 | -18.4969 | 1 | 14 | 9 | 0.69 | - | - | no | Current |
| 231 | 0.5272779714366282 | -0.937238 | -23.9222 | 2 | 18 | 0 | 0.00 | - | - | no | Open |
| 237 | 0.6354838805780988 | -1.25219 | -31.6245 | 9 | 16 | 0 | 0.00 | - | - | no | Open |
| 284 | 0.7823962866555599 | -1.09244 | -27.8173 | 6 | 16 | 0 | 0.00 | - | - | no | Open |
| 202 | 0.8808999213169224 | -1.09214 | -28.6167 | 6 | 17 | 0 | 0.00 | - | - | no | Open |
| 241 | 1.4294098967066227 | -1.27784 | -31.7113 | 8 | 15 | 0 | 0.00 | - | - | no | Open |
| 278 | 1.5706253236876964 | -1.06354 | -25.3758 | 6 | 13 | 0 | 0.00 | - | - | no | Open |
| 169 | 2.374618991612418 | -0.91184 | -21.2224 | 16 | 18 | 0 | 0.00 | - | - | no | Open |
| 340 | 2.703325505043773 | -0.877203 | -22.0583 | 8 | 12 | 0 | 0.00 | - | - | no | Open |
| 282 | 2.7306916933281316 | -0.8242 | -20.8388 | 8 | 11 | 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
-18.497kcal/mol
Ligand efficiency (LE)
-0.7114kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.555
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
366.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.92
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.38kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
37.48kcal/mol
Minimised FF energy
21.10kcal/mol
SASA & burial
✓ computed
SASA (unbound)
630.3Ų
Total solvent-accessible surface area of free ligand
BSA total
465.4Ų
Buried surface area upon binding
BSA apolar
365.6Ų
Hydrophobic contacts buried
BSA polar
99.8Ų
Polar contacts buried
Fraction buried
73.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
78.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3116.8Ų
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
1451.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)