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 medium
Native strong
SASA done
Strain ΔE
16.5 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.76, Jaccard 0.72, H-bond role recall 0.55
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.109 kcal/mol/HA)
✓ Good fit quality (FQ -9.09)
✓ Strong H-bond network (13 bonds)
✓ Deep burial (80% SASA buried)
✓ Lipophilic contacts well-matched (64%)
✗ Moderate strain (16.5 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (5)
Score
-21.064
kcal/mol
LE
-1.109
kcal/mol/HA
Fit Quality
-9.09
FQ (Leeson)
HAC
19
heavy atoms
MW
278
Da
LogP
2.15
cLogP
Interaction summary
HB 13
HY 5
PI 3
CLASH 3
Interaction summary
HB 13
HY 5
PI 3
CLASH 3
| Final rank | 2.071 | Score | -21.064 |
|---|---|---|---|
| Inter norm | -1.322 | Intra norm | 0.214 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 13 |
| Artifact reason | geometry warning; 5 clashes; 1 protein clash | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
HIS105
HIS14
HIS141
SER46
THR74
TYR49
| ||
Protein summary
155 residues
| Protein target | T10 | Atoms | 4590 |
|---|---|---|---|
| Residues | 155 | Chains | 1 |
| Residue summary | ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6FXW | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
THR74
TYR49
| ||
| Current overlap | 13 | Native recall | 0.76 |
| Jaccard | 0.72 | RMSD | - |
| HB strict | 8 | Strict recall | 0.62 |
| HB same residue+role | 6 | HB role recall | 0.55 |
| HB same residue | 7 | HB residue recall | 0.64 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 639 | 2.071048586020233 | -1.32221 | -21.0642 | 13 | 14 | 13 | 0.76 | 0.55 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.064kcal/mol
Ligand efficiency (LE)
-1.1086kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.087
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
278.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.15
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.50kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
31.94kcal/mol
Minimised FF energy
15.43kcal/mol
SASA & burial
✓ computed
SASA (unbound)
483.3Ų
Total solvent-accessible surface area of free ligand
BSA total
385.6Ų
Buried surface area upon binding
BSA apolar
247.9Ų
Hydrophobic contacts buried
BSA polar
137.7Ų
Polar contacts buried
Fraction buried
79.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
64.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2082.1Ų
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
2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
648.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)