Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
16.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.76, Jaccard 0.76, H-bond role recall 0.55
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.250 kcal/mol/HA)
✓ Good fit quality (FQ -9.78)
✓ Strong H-bond network (12 bonds)
✓ Deep burial (84% SASA buried)
✗ Moderate strain (16.2 kcal/mol)
✗ Geometry warnings
Score
-21.252
kcal/mol
LE
-1.250
kcal/mol/HA
Fit Quality
-9.78
FQ (Leeson)
HAC
17
heavy atoms
MW
244
Da
LogP
-3.01
cLogP
Final rank
2.6562
rank score
Inter norm
-1.417
normalised
Contacts
13
H-bonds 13
Interaction summary
HBD 2
HBA 10
HY 2
PI 2
CLASH 2
Interaction summary
HBD 2
HBA 10
HY 2
PI 2
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 7.
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 | 13 | Native recall | 0.76 |
| Jaccard | 0.76 | RMSD | - |
| HB strict | 7 | Strict recall | 0.54 |
| HB same residue+role | 6 | HB role recall | 0.55 |
| 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
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 531 | 2.423091240384943 | -1.33769 | -19.4535 | 11 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 493 | 2.6561513612668817 | -1.41746 | -21.252 | 13 | 13 | 13 | 0.76 | 0.55 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.252kcal/mol
Ligand efficiency (LE)
-1.2501kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.776
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
17HA
Physicochemical properties
Molecular weight
244.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-3.01
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.24kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
144.79kcal/mol
Minimised FF energy
128.55kcal/mol
SASA & burial
✓ computed
SASA (unbound)
427.5Ų
Total solvent-accessible surface area of free ligand
BSA total
358.5Ų
Buried surface area upon binding
BSA apolar
214.1Ų
Hydrophobic contacts buried
BSA polar
144.5Ų
Polar contacts buried
Fraction buried
83.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
59.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2016.7Ų
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
647.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)