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
34.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.65, Jaccard 0.61, H-bond role recall 0.36
Reason: no major geometry red flags detected
2 protein-contact clashes
54% of hydrophobic surface appears solvent-exposed (7/13 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 (-1.003 kcal/mol/HA)
✓ Good fit quality (FQ -8.85)
✓ Strong H-bond network (14 bonds)
✓ Good burial (64% SASA buried)
✓ Lipophilic contacts well-matched (74%)
✗ Very high strain energy (34.8 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-23.060
kcal/mol
LE
-1.003
kcal/mol/HA
Fit Quality
-8.85
FQ (Leeson)
HAC
23
heavy atoms
MW
355
Da
LogP
1.48
cLogP
Interaction summary
HB 14
HY 3
PI 1
CLASH 2
⚠ Exposure 53%
Interaction summary
HB 14
HY 3
PI 1
CLASH 2
⚠ Exposure 53%
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
Partial hydrophobic solvent exposure
54% of hydrophobic surface appears solvent-exposed (7/13 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 13
Buried (contacted) 6
Exposed 7
LogP 1.48
H-bonds 14
Exposed fragments:
phenyl (4/6 atoms exposed)aliphatic chain/group (3 atoms exposed)
| Final rank | 4.382 | Score | -23.060 |
|---|---|---|---|
| Inter norm | -1.053 | Intra norm | 0.050 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 14 |
| Artifact reason | geometry warning; 6 clashes; 3 protein clashes; high strain Δ 34.8 | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASP13
CYS72
GLY73
HIS105
HIS14
HIS141
SER46
TYR49
| ||
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 | 11 | Native recall | 0.65 |
| Jaccard | 0.61 | RMSD | - |
| HB strict | 5 | Strict recall | 0.38 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 288 | 0.20192228123766293 | -1.21712 | -29.6937 | 9 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 370 | 0.6348683777601668 | -1.142 | -24.918 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 314 | 2.0007556183948436 | -1.31447 | -28.3882 | 12 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 314 | 4.248882186101904 | -1.31492 | -26.8174 | 9 | 23 | 0 | 0.00 | 0.00 | - | no | Open |
| 267 | 4.381996393690403 | -1.05285 | -23.0598 | 14 | 12 | 11 | 0.65 | 0.36 | - | no | Current |
| 362 | 4.581830996133959 | -0.986025 | -23.0541 | 9 | 16 | 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
-23.060kcal/mol
Ligand efficiency (LE)
-1.0026kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.849
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
355.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.48
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
34.78kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-43.80kcal/mol
Minimised FF energy
-78.58kcal/mol
SASA & burial
✓ computed
SASA (unbound)
585.9Ų
Total solvent-accessible surface area of free ligand
BSA total
376.2Ų
Buried surface area upon binding
BSA apolar
278.9Ų
Hydrophobic contacts buried
BSA polar
97.3Ų
Polar contacts buried
Fraction buried
64.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
74.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2192.7Ų
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
656.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)