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
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
31.7 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.88, Jaccard 0.75, H-bond role recall 0.82
Reason: no major geometry red flags detected
2 protein-contact clashes
41% of hydrophobic surface appears solvent-exposed (9/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.899 kcal/mol/HA)
✓ Good fit quality (FQ -8.75)
✓ Strong H-bond network (16 bonds)
✓ Deep burial (67% SASA buried)
✓ Lipophilic contacts well-matched (80%)
✗ Very high strain energy (31.7 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-27.855
kcal/mol
LE
-0.899
kcal/mol/HA
Fit Quality
-8.75
FQ (Leeson)
HAC
31
heavy atoms
MW
414
Da
LogP
2.35
cLogP
Interaction summary
HB 16
HY 4
PI 2
CLASH 2
⚠ Exposure 40%
Interaction summary
HB 16
HY 4
PI 2
CLASH 2
⚠ Exposure 40%
Partial hydrophobic solvent exposure
41% of hydrophobic surface appears solvent-exposed (9/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 22
Buried (contacted) 13
Exposed 9
LogP 2.35
H-bonds 16
Exposed fragments:
phenyl (3/4 atoms exposed)phenyl (4/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
| Final rank | 4.429 | Score | -27.855 |
|---|---|---|---|
| Inter norm | -1.009 | Intra norm | 0.110 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 16 |
| Artifact reason | geometry warning; 9 clashes; 3 protein clashes; high strain Δ 31.7 | ||
| Residues |
ARG116
ARG140
ARG144
ASN106
CYS72
GLU138
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
LEU136
SER46
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 | 15 | Native recall | 0.88 |
| Jaccard | 0.75 | RMSD | - |
| HB strict | 8 | Strict recall | 0.62 |
| HB same residue+role | 9 | HB role recall | 0.82 |
| HB same residue | 9 | HB residue recall | 0.82 |
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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 117 | 0.4816532383386699 | -0.819823 | -31.7131 | 5 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 121 | 0.8528228617151145 | -1.04358 | -33.743 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 116 | 0.994354898836697 | -0.86191 | -27.8752 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 88 | 1.6774821073098232 | -1.10093 | -32.8614 | 10 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 127 | 2.448460325432168 | -0.829026 | -22.9346 | 4 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 81 | 2.757958246941406 | -0.758658 | -26.9153 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 86 | 3.5513891838815015 | -0.79038 | -20.7592 | 11 | 15 | 1 | 0.06 | 0.00 | - | no | Open |
| 125 | 3.6953505570332297 | -0.629977 | -25.6744 | 10 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 49 | 4.429218295957923 | -1.0087 | -27.8555 | 16 | 18 | 15 | 0.88 | 0.82 | - | no | Current |
| 73 | 6.223113891236293 | -1.0244 | -28.8817 | 9 | 22 | 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
-27.855kcal/mol
Ligand efficiency (LE)
-0.8986kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.754
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
414.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.35
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
31.66kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-47.37kcal/mol
Minimised FF energy
-79.03kcal/mol
SASA & burial
✓ computed
SASA (unbound)
740.1Ų
Total solvent-accessible surface area of free ligand
BSA total
496.1Ų
Buried surface area upon binding
BSA apolar
397.6Ų
Hydrophobic contacts buried
BSA polar
98.5Ų
Polar contacts buried
Fraction buried
67.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
80.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2353.3Ų
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
661.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)