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
24.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.88, Jaccard 0.83, H-bond role recall 0.45
Reason: no major geometry red flags detected
1 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 (-1.731 kcal/mol/HA)
✓ Good fit quality (FQ -14.19)
✓ Strong H-bond network (11 bonds)
✓ Deep burial (80% SASA buried)
✓ Lipophilic contacts well-matched (76%)
✗ High strain energy (24.6 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-32.882
kcal/mol
LE
-1.731
kcal/mol/HA
Fit Quality
-14.19
FQ (Leeson)
HAC
19
heavy atoms
MW
257
Da
LogP
1.83
cLogP
Interaction summary
HB 11
HY 5
PI 1
CLASH 1
⚠ Exposure 53%
Interaction summary
HB 11
HY 5
PI 1
CLASH 1
⚠ 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 1.83
H-bonds 11
Exposed fragments:
phenyl (5/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
| Final rank | 2.357 | Score | -32.882 |
|---|---|---|---|
| Inter norm | -1.657 | Intra norm | -0.073 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 11 |
| Artifact reason | geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 24.6 | ||
| Residues |
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
MET78
THR74
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 | 15 | Native recall | 0.88 |
| Jaccard | 0.83 | RMSD | - |
| HB strict | 6 | Strict recall | 0.46 |
| HB same residue+role | 5 | HB role recall | 0.45 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 350 | 1.3625921429729717 | -1.83907 | -31.2878 | 11 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 345 | 2.356514370618797 | -1.65718 | -32.8815 | 11 | 16 | 15 | 0.88 | 0.45 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-32.882kcal/mol
Ligand efficiency (LE)
-1.7306kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-14.185
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
257.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.83
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
24.57kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
81.91kcal/mol
Minimised FF energy
57.34kcal/mol
SASA & burial
✓ computed
SASA (unbound)
490.3Ų
Total solvent-accessible surface area of free ligand
BSA total
394.9Ų
Buried surface area upon binding
BSA apolar
301.6Ų
Hydrophobic contacts buried
BSA polar
93.3Ų
Polar contacts buried
Fraction buried
80.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
76.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2132.3Ų
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
658.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)