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 strong
SASA done
Strain ΔE
16.9 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.76, Jaccard 0.72, H-bond role recall 0.36
Reason: no major geometry red flags detected
2 protein-contact clashes
71% of hydrophobic surface is solvent-exposed (10/14 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.187 kcal/mol/HA)
✓ Good fit quality (FQ -9.93)
✓ Strong H-bond network (10 bonds)
✓ Deep burial (79% SASA buried)
✓ Lipophilic contacts well-matched (76%)
✗ Moderate strain (16.9 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (11)
Score
-23.733
kcal/mol
LE
-1.187
kcal/mol/HA
Fit Quality
-9.93
FQ (Leeson)
HAC
20
heavy atoms
MW
275
Da
LogP
1.46
cLogP
Final rank
0.9517
rank score
Inter norm
-1.390
normalised
Contacts
14
H-bonds 13
Interaction summary
HBD 1
HBA 9
HY 1
PI 1
CLASH 2
Interaction summary
HBD 1
HBA 9
HY 1
PI 1
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 6.
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 | 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 | 6 | Strict recall | 0.46 |
| HB same residue+role | 4 | HB role recall | 0.36 |
| HB same residue | 5 | HB residue recall | 0.45 |
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 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 479 | 0.9517350263598143 | -1.38978 | -23.7331 | 13 | 14 | 13 | 0.76 | 0.36 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.733kcal/mol
Ligand efficiency (LE)
-1.1867kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.930
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
20HA
Physicochemical properties
Molecular weight
275.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.46
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.87kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
26.66kcal/mol
Minimised FF energy
9.79kcal/mol
SASA & burial
✓ computed
SASA (unbound)
524.9Ų
Total solvent-accessible surface area of free ligand
BSA total
415.7Ų
Buried surface area upon binding
BSA apolar
316.9Ų
Hydrophobic contacts buried
BSA polar
98.8Ų
Polar contacts buried
Fraction buried
79.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
76.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2181.8Ų
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
2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
659.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)