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
45.8 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 1.00, Jaccard 0.89, H-bond role recall 0.64
Reason: 6 internal clashes, strain 45.8 kcal/mol
strain ΔE 45.8 kcal/mol
6 protein-contact clashes
6 intramolecular clashes
39% of hydrophobic surface appears solvent-exposed (9/23 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 (-0.492 kcal/mol/HA)
✓ Good fit quality (FQ -4.92)
✓ Strong H-bond network (11 bonds)
✓ Deep burial (66% SASA buried)
✓ Lipophilic contacts well-matched (79%)
✗ Extreme strain energy (45.8 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (15)
Score
-16.716
kcal/mol
LE
-0.492
kcal/mol/HA
Fit Quality
-4.92
FQ (Leeson)
HAC
34
heavy atoms
MW
464
Da
LogP
0.01
cLogP
Interaction summary
HB 11
HY 8
PI 2
CLASH 6
⚠ Exposure 39%
Interaction summary
HB 11
HY 8
PI 2
CLASH 6
⚠ Exposure 39%
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
39% of hydrophobic surface appears solvent-exposed (9/23 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 23
Buried (contacted) 14
Exposed 9
LogP 0.01
H-bonds 11
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (3 atoms exposed)
| Final rank | 4.405 | Score | -16.716 |
|---|---|---|---|
| Inter norm | -0.713 | Intra norm | 0.221 |
| Top1000 | no | Excluded | no |
| Contacts | 19 | H-bonds | 11 |
| Artifact reason | geometry warning; 15 clashes; 1 protein clash; high strain Δ 45.8 | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLU138
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
LEU136
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 | 0.89 | RMSD | - |
| HB strict | 6 | Strict recall | 0.46 |
| HB same residue+role | 7 | HB role recall | 0.64 |
| 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
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 358 | 3.0698739561073647 | -0.776838 | -17.4927 | 11 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 314 | 4.405127621198627 | -0.713025 | -16.7158 | 11 | 19 | 17 | 1.00 | 0.64 | - | no | Current |
| 339 | 4.791021627238107 | -0.942997 | -24.7219 | 12 | 19 | 5 | 0.29 | 0.18 | - | no | Open |
| 312 | 5.304016140782596 | -1.04266 | -28.8797 | 9 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 357 | 5.344659650549648 | -1.11311 | -25.0349 | 9 | 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
-16.716kcal/mol
Ligand efficiency (LE)
-0.4916kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.919
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
463.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.01
Lipinski: ≤ 5
Rotatable bonds
11
Conformational strain (MMFF94s)
Strain energy (ΔE)
45.82kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
200.13kcal/mol
Minimised FF energy
154.31kcal/mol
SASA & burial
✓ computed
SASA (unbound)
764.1Ų
Total solvent-accessible surface area of free ligand
BSA total
504.3Ų
Buried surface area upon binding
BSA apolar
397.5Ų
Hydrophobic contacts buried
BSA polar
106.8Ų
Polar contacts buried
Fraction buried
66.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
78.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2358.5Ų
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
693.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)