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 medium
Native strong
SASA done
Strain ΔE
27.3 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.88, Jaccard 0.88, H-bond role recall 0.82
Reason: no major geometry red flags detected
5 protein-contact clashes
5 intramolecular clashes
57% of hydrophobic surface appears solvent-exposed (8/14 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.114 kcal/mol/HA)
✓ Good fit quality (FQ -9.83)
✓ Strong H-bond network (10 bonds)
✓ Deep burial (70% SASA buried)
✓ Lipophilic contacts well-matched (63%)
✗ High strain energy (27.3 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-25.613
kcal/mol
LE
-1.114
kcal/mol/HA
Fit Quality
-9.83
FQ (Leeson)
HAC
23
heavy atoms
MW
375
Da
LogP
1.81
cLogP
Final rank
3.9316
rank score
Inter norm
-1.178
normalised
Contacts
15
H-bonds 13
Interaction summary
HBA 10
HY 2
PI 2
CLASH 5
Interaction summary
HBA 10
HY 2
PI 2
CLASH 5
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 7.
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: 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 | 15 | Native recall | 0.88 |
| Jaccard | 0.88 | RMSD | - |
| HB strict | 10 | Strict recall | 0.77 |
| HB same residue+role | 9 | HB role recall | 0.82 |
| HB same residue | 9 | HB residue recall | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 361 | 2.928981575060389 | -1.18606 | -26.5253 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 462 | 3.5611515835005716 | -1.07153 | -23.9906 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 338 | 3.9315534075534533 | -1.1776 | -25.6128 | 13 | 15 | 15 | 0.88 | 0.82 | - | no | Current |
| 361 | 3.9368268407414826 | -1.63301 | -34.2943 | 11 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 386 | 4.140880293503326 | -1.19197 | -25.8274 | 11 | 17 | 0 | 0.00 | 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
-25.613kcal/mol
Ligand efficiency (LE)
-1.1136kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.828
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
374.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.81
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.34kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-130.32kcal/mol
Minimised FF energy
-157.66kcal/mol
SASA & burial
✓ computed
SASA (unbound)
568.5Ų
Total solvent-accessible surface area of free ligand
BSA total
395.6Ų
Buried surface area upon binding
BSA apolar
249.0Ų
Hydrophobic contacts buried
BSA polar
146.6Ų
Polar contacts buried
Fraction buried
69.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
62.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2113.8Ų
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
724.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)