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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
19.3 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 0.89, H-bond role recall 0.20
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.097 kcal/mol/HA)
✓ Good fit quality (FQ -10.11)
✓ Good H-bonds (4 bonds)
✓ Deep burial (78% SASA buried)
✓ Lipophilic contacts well-matched (90%)
✗ Moderate strain (19.3 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-28.532
kcal/mol
LE
-1.097
kcal/mol/HA
Fit Quality
-10.11
FQ (Leeson)
HAC
26
heavy atoms
MW
352
Da
LogP
3.81
cLogP
Final rank
3.6755
rank score
Inter norm
-1.098
normalised
Contacts
18
H-bonds 6
Interaction summary
HBD 1
HBA 3
HY 4
PI 3
CLASH 2
Interaction summary
HBD 1
HBA 3
HY 4
PI 3
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 4.
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 | 6FXS | Contacts | 16 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG140
ARG144
ASN106
HIS105
HIS141
ARG46
ASP13
CYS72
GLY73
GLY75
GLY77
HIS14
ILE15
ILE76
SER74
TYR49
| ||
| Current overlap | 16 | Native recall | 1.00 |
| Jaccard | 0.89 | RMSD | - |
| HB strict | 2 | Strict recall | 0.17 |
| HB same residue+role | 2 | HB role recall | 0.20 |
| HB same residue | 4 | HB residue recall | 0.40 |
Protein summary
302 residues
| Protein target | T12 | Atoms | 4598 |
|---|---|---|---|
| Residues | 302 | Chains | 2 |
| Residue summary | ARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121 | ||
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:CSD72
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 159 | 3.675500588594714 | -1.0982 | -28.5316 | 6 | 18 | 16 | 1.00 | 0.20 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-28.532kcal/mol
Ligand efficiency (LE)
-1.0974kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.110
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
352.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.81
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
19.32kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
91.77kcal/mol
Minimised FF energy
72.45kcal/mol
SASA & burial
✓ computed
SASA (unbound)
618.4Ų
Total solvent-accessible surface area of free ligand
BSA total
483.5Ų
Buried surface area upon binding
BSA apolar
433.9Ų
Hydrophobic contacts buried
BSA polar
49.6Ų
Polar contacts buried
Fraction buried
78.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
89.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2267.8Ų
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
2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
755.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)