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
Reject
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
61.4 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 0.94, H-bond role recall 0.45
Reason: strain 61.4 kcal/mol
strain ΔE 61.4 kcal/mol
2 protein-contact clashes
38% of hydrophobic surface appears solvent-exposed (6/16 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.077 kcal/mol/HA)
✓ Good fit quality (FQ -9.92)
✓ Strong H-bond network (13 bonds)
✓ Deep burial (72% SASA buried)
✓ Lipophilic contacts well-matched (72%)
✗ Extreme strain energy (61.4 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-27.989
kcal/mol
LE
-1.077
kcal/mol/HA
Fit Quality
-9.92
FQ (Leeson)
HAC
26
heavy atoms
MW
378
Da
LogP
1.63
cLogP
Interaction summary
HB 13
HY 6
PI 1
CLASH 2
⚠ Exposure 37%
Interaction summary
HB 13
HY 6
PI 1
CLASH 2
⚠ Exposure 37%
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
38% of hydrophobic surface appears solvent-exposed (6/16 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 16
Buried (contacted) 10
Exposed 6
LogP 1.63
H-bonds 13
Exposed fragments:
phenyl (3/5 atoms exposed)aliphatic chain/group (3 atoms exposed)
| Final rank | 4.532 | Score | -27.989 |
|---|---|---|---|
| Inter norm | -1.115 | Intra norm | 0.038 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 13 |
| Artifact reason | geometry warning; 6 clashes; 3 protein clashes; high strain Δ 61.4 | ||
| 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 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 538 | 1.6890420589433734 | -0.876062 | -18.5492 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 578 | 1.7455832875701298 | -1.04513 | -22.1499 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 569 | 1.7724214234298203 | -1.01549 | -23.1894 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 569 | 1.7783840791674765 | -1.0041 | -24.7592 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 545 | 2.1801023352322155 | -1.14702 | -29.589 | 14 | 14 | 5 | 0.29 | 0.27 | - | no | Open |
| 578 | 2.2950088551183443 | -0.939152 | -19.4559 | 10 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 572 | 2.4866872836960074 | -1.07884 | -24.8429 | 11 | 15 | 1 | 0.06 | 0.09 | - | no | Open |
| 573 | 3.847742802334122 | -0.869936 | -20.868 | 10 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 564 | 4.090578712367698 | -0.991863 | -19.9768 | 10 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 595 | 4.424815777537417 | -0.904088 | -20.6734 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 550 | 4.437704091940646 | -1.08851 | -28.813 | 14 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 548 | 4.53216170732747 | -1.11454 | -27.9889 | 13 | 18 | 17 | 1.00 | 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
-27.989kcal/mol
Ligand efficiency (LE)
-1.0765kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.918
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
378.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.63
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
61.45kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
145.52kcal/mol
Minimised FF energy
84.08kcal/mol
SASA & burial
✓ computed
SASA (unbound)
614.0Ų
Total solvent-accessible surface area of free ligand
BSA total
441.4Ų
Buried surface area upon binding
BSA apolar
316.3Ų
Hydrophobic contacts buried
BSA polar
125.1Ų
Polar contacts buried
Fraction buried
71.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
71.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2197.3Ų
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
653.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)