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
33.7 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.82, Jaccard 0.74, H-bond role recall 0.64
Reason: no major geometry red flags detected
2 protein-contact clashes
41% of hydrophobic surface appears solvent-exposed (9/22 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 (-0.942 kcal/mol/HA)
✓ Good fit quality (FQ -8.99)
✓ Strong H-bond network (7 bonds)
✓ Deep burial (66% SASA buried)
✓ Lipophilic contacts well-matched (83%)
✗ Very high strain energy (33.7 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (10)
Score
-27.322
kcal/mol
LE
-0.942
kcal/mol/HA
Fit Quality
-8.99
FQ (Leeson)
HAC
29
heavy atoms
MW
390
Da
LogP
1.06
cLogP
Interaction summary
HB 7
HY 9
PI 1
CLASH 2
⚠ Exposure 40%
Interaction summary
HB 7
HY 9
PI 1
CLASH 2
⚠ Exposure 40%
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
41% of hydrophobic surface appears solvent-exposed (9/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 22
Buried (contacted) 13
Exposed 9
LogP 1.06
H-bonds 7
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (3 atoms exposed)
| Final rank | 2.639 | Score | -27.322 |
|---|---|---|---|
| Inter norm | -0.850 | Intra norm | -0.092 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 7 |
| Artifact reason | geometry warning; 10 clashes; 1 protein clash; high strain Δ 33.7 | ||
| Residues |
ARG116
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS141
ILE76
LEU101
THR117
THR74
TYR49
VAL97
| ||
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 | 14 | Native recall | 0.82 |
| Jaccard | 0.74 | RMSD | - |
| HB strict | 6 | Strict recall | 0.46 |
| HB same residue+role | 7 | HB role recall | 0.64 |
| HB same residue | 7 | HB residue recall | 0.64 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 85 | 1.541129080493546 | -1.01759 | -24.2388 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 127 | 1.9769756008820518 | -0.839012 | -25.8218 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 112 | 2.0468554196280935 | -0.950172 | -25.4511 | 4 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 68 | 2.6389209731256296 | -0.849885 | -27.3221 | 7 | 16 | 14 | 0.82 | 0.64 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-27.322kcal/mol
Ligand efficiency (LE)
-0.9421kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.993
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
389.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.06
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
33.73kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
56.58kcal/mol
Minimised FF energy
22.85kcal/mol
SASA & burial
✓ computed
SASA (unbound)
725.3Ų
Total solvent-accessible surface area of free ligand
BSA total
478.6Ų
Buried surface area upon binding
BSA apolar
399.1Ų
Hydrophobic contacts buried
BSA polar
79.4Ų
Polar contacts buried
Fraction buried
66.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
83.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2373.7Ų
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
684.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)