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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
15.0 kcal/mol
Protein clashes
0
Internal clashes
0
Native overlap
contact recall 0.94, Jaccard 0.94, H-bond role recall 0.55
Reason: no major geometry red flags detected
83% of hydrophobic surface is solvent-exposed (5/6 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
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.950 kcal/mol/HA)
✓ Good fit quality (FQ -12.90)
✓ Strong H-bond network (13 bonds)
✓ Deep burial (100% SASA buried)
✗ Moderate strain (15.0 kcal/mol)
✗ Geometry warnings
Score
-23.395
kcal/mol
LE
-1.950
kcal/mol/HA
Fit Quality
-12.90
FQ (Leeson)
HAC
12
heavy atoms
MW
176
Da
LogP
-1.41
cLogP
Interaction summary
HB 13
HY 1
PI 0
CLASH 0
⚠ Exposure 83%
Interaction summary
HB 13
HY 1
PI 0
CLASH 0
⚠ Exposure 83%
Solvent-exposed hydrophobic surface — desolvation penalty likely
83% of hydrophobic surface is solvent-exposed (5/6 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Non-polar atoms 6
Buried (contacted) 1
Exposed 5
LogP -1.41
H-bonds 13
Exposed fragments:
aliphatic ring (4/5 atoms exposed)aliphatic chain/group (1 atom exposed)
| Final rank | 0.962 | Score | -23.395 |
|---|---|---|---|
| Inter norm | -2.110 | Intra norm | 0.160 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 13 |
| Artifact reason | geometry warning; 1 clash; 2 protein clashes | ||
| Residues |
ALA15
ARG116
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
THR74
TYR49
| ||
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 | ||
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 | 16 | Native recall | 0.94 |
| Jaccard | 0.94 | RMSD | - |
| HB strict | 6 | Strict recall | 0.46 |
| HB same residue+role | 6 | HB role recall | 0.55 |
| HB same residue | 8 | HB residue recall | 0.73 |
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
No clash · clashes detected for this pose.
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 483 | 0.961621997742632 | -2.10985 | -23.395 | 13 | 16 | 16 | 0.94 | 0.55 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.395kcal/mol
Ligand efficiency (LE)
-1.9496kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-12.897
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
12HA
Physicochemical properties
Molecular weight
176.1Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-1.41
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
14.98kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
58.14kcal/mol
Minimised FF energy
43.16kcal/mol
SASA & burial
✓ computed
SASA (unbound)
337.6Ų
Total solvent-accessible surface area of free ligand
BSA total
336.6Ų
Buried surface area upon binding
BSA apolar
168.7Ų
Hydrophobic contacts buried
BSA polar
167.9Ų
Polar contacts buried
Fraction buried
99.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
50.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1939.7Ų
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
646.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)