FAIRMol

KB_chagas_170

Pose ID 10994 Compound 4656 Pose 151

DB fairmolDocking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
T17
T. brucei TR (Doorstop site) T. brucei Doorstop site
Ligand KB_chagas_170
PDB5S9T↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry medium Native strong SASA done
Strain ΔE
14.3 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.67, Jaccard 0.38, H-bond role recall 0.00
Burial
84%
Hydrophobic fit
79%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.771 kcal/mol/HA) ✓ Good fit quality (FQ -7.20) ✓ Good H-bonds (4 bonds) ✓ Deep burial (84% SASA buried) ✓ Lipophilic contacts well-matched (79%) ✗ Moderate strain (14.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-20.832
kcal/mol
LE
-0.771
kcal/mol/HA
Fit Quality
-7.20
FQ (Leeson)
HAC
27
heavy atoms
MW
383
Da
LogP
4.21
cLogP
Final rank
4.2253
rank score
Inter norm
-0.831
normalised
Contacts
17
H-bonds 8
Strain ΔE
14.3 kcal/mol
SASA buried
84%
Lipo contact
79% BSA apolar/total
SASA unbound
617 Ų
Apolar buried
410 Ų

Interaction summary

HBD 2 HBA 2 HY 7 PI 2 CLASH 4

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

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.
Name5S9TContacts12
PoseOpen native poseHB0
IFP residues
ALA365 ARG228 ARG331 GLY229 LEU332 LEU334 MET333 PHE198 PHE230 SER364 THR374 VAL366
Current overlap8Native recall0.67
Jaccard0.38RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

1033 residues
Protein targetT17Atoms15160
Residues1033Chains2
Residue summaryVAL:1536; LEU:1387; LYS:1386; ILE:1064; GLU:900; THR:868; ARG:816; PHE:800; ALA:780; ASN:700; PRO:686; GLY:672; SER:616; TYR:588; ASP:528; MET:408

Receptor context

2 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 2 Excluded HETATM 0
Kept cofactors / ions
A:FAD501 B:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
133 3.669369313562154 -0.850531 -20.5141 9 15 0 0.00 0.00 - no Open
151 4.225315889131899 -0.830586 -20.8316 8 17 8 0.67 0.00 - no Current

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -20.832kcal/mol
Ligand efficiency (LE) -0.7715kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.198
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 383.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.21
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 14.29kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 24.53kcal/mol
Minimised FF energy 10.24kcal/mol

SASA & burial

✓ computed
SASA (unbound) 617.4Ų
Total solvent-accessible surface area of free ligand
BSA total 520.3Ų
Buried surface area upon binding
BSA apolar 409.7Ų
Hydrophobic contacts buried
BSA polar 110.6Ų
Polar contacts buried
Fraction buried 84.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6496.6Ų
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 8063.1Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 2054.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)