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
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
32.3 kcal/mol
Protein clashes
13
Internal clashes
13
Native overlap
contact recall 0.82, Jaccard 0.74, H-bond role recall 0.27
Reason: 13 protein-contact clashes, 13 internal clashes
13 protein-contact clashes
13 intramolecular clashes
55% of hydrophobic surface appears solvent-exposed (12/22 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 (-0.793 kcal/mol/HA)
✓ Good fit quality (FQ -7.57)
✓ Strong H-bond network (7 bonds)
✓ Deep burial (71% SASA buried)
✓ Lipophilic contacts well-matched (80%)
✗ Very high strain energy (32.3 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (13)
Score
-23.004
kcal/mol
LE
-0.793
kcal/mol/HA
Fit Quality
-7.57
FQ (Leeson)
HAC
29
heavy atoms
MW
380
Da
LogP
4.32
cLogP
Final rank
6.0474
rank score
Inter norm
-0.922
normalised
Contacts
16
H-bonds 13
Interaction summary
HBD 1
HBA 6
HY 3
PI 1
CLASH 13
Interaction summary
HBD 1
HBA 6
HY 3
PI 1
CLASH 13
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
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 | 14 | Native recall | 0.82 |
| Jaccard | 0.74 | RMSD | - |
| HB strict | 3 | Strict recall | 0.23 |
| HB same residue+role | 3 | HB role recall | 0.27 |
| HB same residue | 3 | HB residue recall | 0.27 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 418 | 1.6519417124966898 | -1.13469 | -32.3302 | 9 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 399 | 1.8354677458848982 | -1.12292 | -25.9684 | 11 | 16 | 5 | 0.29 | 0.18 | - | no | Open |
| 385 | 2.0319683187008457 | -1.26571 | -36.7774 | 10 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 475 | 2.2594311359412096 | -1.03515 | -31.9582 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 428 | 2.5921100555360286 | -0.755558 | -24.5417 | 6 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 394 | 6.047368516924349 | -0.921961 | -23.0042 | 13 | 16 | 14 | 0.82 | 0.27 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.004kcal/mol
Ligand efficiency (LE)
-0.7932kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.572
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
380.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.32
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
32.25kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
151.77kcal/mol
Minimised FF energy
119.52kcal/mol
SASA & burial
✓ computed
SASA (unbound)
644.0Ų
Total solvent-accessible surface area of free ligand
BSA total
456.3Ų
Buried surface area upon binding
BSA apolar
365.0Ų
Hydrophobic contacts buried
BSA polar
91.4Ų
Polar contacts buried
Fraction buried
70.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
80.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2287.8Ų
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
681.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)