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
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
27.9 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.62, Jaccard 0.40
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.800 kcal/mol/HA)
✓ Good fit quality (FQ -7.37)
✓ Good H-bonds (5 bonds)
✓ Deep burial (79% SASA buried)
✓ Lipophilic contacts well-matched (87%)
✗ High strain energy (27.9 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (12)
Score
-20.797
kcal/mol
LE
-0.800
kcal/mol/HA
Fit Quality
-7.37
FQ (Leeson)
HAC
26
heavy atoms
MW
350
Da
LogP
2.08
cLogP
Interaction summary
HB 5
HY 24
PI 1
CLASH 2
Interaction summary
HB 5
HY 24
PI 1
CLASH 2
| Final rank | 2.446 | Score | -20.797 |
|---|---|---|---|
| Inter norm | -0.901 | Intra norm | 0.101 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 5 |
| Artifact reason | geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 27.9 | ||
| Residues |
ALA209
ALA67
ALA90
ASN208
GLN68
GLY66
LEU73
LYS211
LYS89
MET70
PRO212
PRO213
TYR210
TYR69
VAL88
| ||
Protein summary
489 residues
| Protein target | T15 | Atoms | 7420 |
|---|---|---|---|
| Residues | 489 | 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:264; MET:204 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 9IFF | Contacts | 13 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA209
ARG74
ASN208
GLY214
GLY215
GLY85
LEU73
LYS211
MET70
PHE83
PRO212
PRO213
VAL88
| ||
| Current overlap | 8 | Native recall | 0.62 |
| Jaccard | 0.40 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
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
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 | 8 | 0.62 | - | - | no | Current |
| 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 | 0 | 0.00 | - | - | 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 | 0 | 0.00 | - | - | no | Open |
| 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
-20.797kcal/mol
Ligand efficiency (LE)
-0.7999kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.370
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)
27.87kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-130.12kcal/mol
Minimised FF energy
-158.00kcal/mol
SASA & burial
✓ computed
SASA (unbound)
620.6Ų
Total solvent-accessible surface area of free ligand
BSA total
489.9Ų
Buried surface area upon binding
BSA apolar
426.2Ų
Hydrophobic contacts buried
BSA polar
63.6Ų
Polar contacts buried
Fraction buried
78.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
87.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3050.5Ų
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
4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1510.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)