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
33.0 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 1.00, Jaccard 0.81, H-bond role recall 0.36
Reason: no major geometry red flags detected
5 protein-contact clashes
5 intramolecular clashes
35% of hydrophobic surface appears solvent-exposed (7/20 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 (-0.690 kcal/mol/HA)
✓ Good fit quality (FQ -6.90)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (66% SASA buried)
✓ Lipophilic contacts well-matched (77%)
✗ Very high strain energy (33.0 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (13)
Score
-23.442
kcal/mol
LE
-0.690
kcal/mol/HA
Fit Quality
-6.90
FQ (Leeson)
HAC
34
heavy atoms
MW
494
Da
LogP
1.32
cLogP
Interaction summary
HB 9
HY 7
PI 1
CLASH 5
⚠ Exposure 35%
Interaction summary
HB 9
HY 7
PI 1
CLASH 5
⚠ Exposure 35%
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
35% of hydrophobic surface appears solvent-exposed (7/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 20
Buried (contacted) 13
Exposed 7
LogP 1.32
H-bonds 9
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (1 atom exposed)
| Final rank | 3.596 | Score | -23.442 |
|---|---|---|---|
| Inter norm | -0.742 | Intra norm | 0.053 |
| Top1000 | no | Excluded | no |
| Contacts | 21 | H-bonds | 9 |
| Artifact reason | geometry warning; 13 clashes; 1 protein clash; high strain Δ 33.0 | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLU138
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
LEU136
MET78
THR74
TYR49
VAL97
| ||
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 | 0.81 | RMSD | - |
| HB strict | 4 | Strict recall | 0.31 |
| HB same residue+role | 4 | HB role recall | 0.36 |
| HB same residue | 6 | HB residue recall | 0.55 |
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
-23.442kcal/mol
Ligand efficiency (LE)
-0.6895kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.899
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
493.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.32
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
33.01kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
143.51kcal/mol
Minimised FF energy
110.50kcal/mol
SASA & burial
✓ computed
SASA (unbound)
725.0Ų
Total solvent-accessible surface area of free ligand
BSA total
481.0Ų
Buried surface area upon binding
BSA apolar
368.3Ų
Hydrophobic contacts buried
BSA polar
112.7Ų
Polar contacts buried
Fraction buried
66.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
76.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2248.3Ų
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
761.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)