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
17.7 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.59, Jaccard 0.56, H-bond role recall 0.27
Reason: no major geometry red flags detected
2 protein-contact clashes
40% of hydrophobic surface appears solvent-exposed (4/10 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.239 kcal/mol/HA)
✓ Good fit quality (FQ -10.16)
✓ Strong H-bond network (14 bonds)
✓ Deep burial (74% SASA buried)
✓ Lipophilic contacts well-matched (65%)
✗ Moderate strain (17.7 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-23.544
kcal/mol
LE
-1.239
kcal/mol/HA
Fit Quality
-10.16
FQ (Leeson)
HAC
19
heavy atoms
MW
298
Da
LogP
0.82
cLogP
Interaction summary
HB 14
HY 3
PI 1
CLASH 2
⚠ Exposure 40%
Interaction summary
HB 14
HY 3
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
40% of hydrophobic surface appears solvent-exposed (4/10 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 10
Buried (contacted) 6
Exposed 4
LogP 0.82
H-bonds 14
Exposed fragments:
phenyl (4/6 atoms exposed)
| Final rank | 3.892 | Score | -23.544 |
|---|---|---|---|
| Inter norm | -1.333 | Intra norm | 0.094 |
| Top1000 | no | Excluded | no |
| Contacts | 11 | H-bonds | 14 |
| Artifact reason | geometry warning; 6 clashes; 3 protein clashes | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASP13
CYS72
GLY73
HIS105
HIS14
HIS141
SER46
| ||
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 | 10 | Native recall | 0.59 |
| Jaccard | 0.56 | RMSD | - |
| HB strict | 4 | Strict recall | 0.31 |
| HB same residue+role | 3 | HB role recall | 0.27 |
| HB same residue | 4 | HB residue recall | 0.36 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 274 | 0.004259456452601552 | -1.19998 | -22.0537 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 297 | 1.499994412154343 | -1.10284 | -19.4731 | 9 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 397 | 2.0693543880229 | -1.44348 | -27.3657 | 9 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 325 | 2.7894550963165585 | -1.04816 | -18.5277 | 5 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 370 | 2.970470011926121 | -1.44374 | -27.3571 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 227 | 3.892181034674322 | -1.33338 | -23.5436 | 14 | 11 | 10 | 0.59 | 0.27 | - | no | Current |
| 259 | 5.237778050113307 | -1.63455 | -29.0298 | 12 | 17 | 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
-23.544kcal/mol
Ligand efficiency (LE)
-1.2391kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.157
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
298.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.82
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.74kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-103.34kcal/mol
Minimised FF energy
-121.09kcal/mol
SASA & burial
✓ computed
SASA (unbound)
479.8Ų
Total solvent-accessible surface area of free ligand
BSA total
353.9Ų
Buried surface area upon binding
BSA apolar
230.7Ų
Hydrophobic contacts buried
BSA polar
123.2Ų
Polar contacts buried
Fraction buried
73.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
65.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2064.8Ų
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
642.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)