Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
Viewer legend
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
10.9 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 0.94, H-bond role recall 0.45
Reason: no major geometry red flags detected
2 protein-contact clashes
64% of hydrophobic surface is solvent-exposed (7/11 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 (-1.151 kcal/mol/HA)
✓ Good fit quality (FQ -9.00)
✓ Strong H-bond network (10 bonds)
✓ Deep burial (84% SASA buried)
✓ Lipophilic contacts well-matched (82%)
✗ Moderate strain (10.9 kcal/mol)
✗ Geometry warnings
Score
-19.572
kcal/mol
LE
-1.151
kcal/mol/HA
Fit Quality
-9.00
FQ (Leeson)
HAC
17
heavy atoms
MW
241
Da
LogP
1.19
cLogP
Interaction summary
HB 10
HY 5
PI 1
CLASH 2
⚠ Exposure 63%
Interaction summary
HB 10
HY 5
PI 1
CLASH 2
⚠ Exposure 63%
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
Solvent-exposed hydrophobic surface — desolvation penalty likely
64% of hydrophobic surface is solvent-exposed (7/11 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 11
Buried (contacted) 4
Exposed 7
LogP 1.19
H-bonds 10
Exposed fragments:
aliphatic chain/group (7 atoms exposed)
| Final rank | 1.398 | Score | -19.572 |
|---|---|---|---|
| Inter norm | -1.428 | Intra norm | 0.276 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 10 |
| Artifact reason | geometry warning; 1 clash; 1 protein clash | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
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 | 17 | Native recall | 1.00 |
| Jaccard | 0.94 | RMSD | - |
| HB strict | 6 | Strict recall | 0.46 |
| HB same residue+role | 5 | HB role recall | 0.45 |
| HB same residue | 8 | HB residue recall | 0.73 |
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
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-19.572kcal/mol
Ligand efficiency (LE)
-1.1513kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.003
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
17HA
Physicochemical properties
Molecular weight
241.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.19
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
10.89kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-22.21kcal/mol
Minimised FF energy
-33.09kcal/mol
SASA & burial
✓ computed
SASA (unbound)
511.0Ų
Total solvent-accessible surface area of free ligand
BSA total
426.6Ų
Buried surface area upon binding
BSA apolar
349.1Ų
Hydrophobic contacts buried
BSA polar
77.5Ų
Polar contacts buried
Fraction buried
83.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
81.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2198.8Ų
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
652.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)