FAIRMol

TC458

Pose ID 13793 Compound 4546 Pose 235

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
T21
T. cruzi R5P T. cruzi
Ligand TC458
PDB3K7O↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
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
20.0 kcal/mol
Protein clashes
5
Internal clashes
10
Native overlap
contact recall 1.00, Jaccard 0.74, H-bond role recall 0.33
Burial
71%
Hydrophobic fit
88%
Reason: 10 internal clashes
5 protein-contact clashes 10 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.876 kcal/mol/HA) ✓ Good fit quality (FQ -8.69) ✓ Good H-bonds (4 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (88%) ✗ Moderate strain (20.0 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5) ✗ Many internal clashes (10)
Score
-28.895
kcal/mol
LE
-0.876
kcal/mol/HA
Fit Quality
-8.69
FQ (Leeson)
HAC
33
heavy atoms
MW
454
Da
LogP
4.18
cLogP
Final rank
1.0917
rank score
Inter norm
-0.883
normalised
Contacts
19
H-bonds 8
Strain ΔE
20.0 kcal/mol
SASA buried
71%
Lipo contact
88% BSA apolar/total
SASA unbound
722 Ų
Apolar buried
448 Ų

Interaction summary

HBD 2 HBA 2 HY 3 PI 1 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 4.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap14Native recall1.00
Jaccard0.74RMSD-
HB strict3Strict recall0.25
HB same residue+role3HB role recall0.33
HB same residue4HB residue recall0.50

Protein summary

305 residues
Protein targetT21Atoms4646
Residues305Chains2
Residue summaryARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
235 1.0916650117864246 -0.882993 -28.8948 8 19 14 1.00 0.33 - no Current
343 2.313507992477229 -0.70461 -21.8315 4 17 0 0.00 0.00 - no Open
259 3.9311177740481384 -0.676288 -21.0471 4 14 0 0.00 0.00 - no Open
267 4.704029710952499 -0.791258 -25.1493 8 18 0 0.00 0.00 - no Open

Molecular metrics

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

Scoring & efficiency
Docking score -28.895kcal/mol
Ligand efficiency (LE) -0.8756kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.688
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 453.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.18
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.98kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 104.61kcal/mol
Minimised FF energy 84.63kcal/mol

SASA & burial

✓ computed
SASA (unbound) 722.2Ų
Total solvent-accessible surface area of free ligand
BSA total 509.6Ų
Buried surface area upon binding
BSA apolar 447.8Ų
Hydrophobic contacts buried
BSA polar 61.8Ų
Polar contacts buried
Fraction buried 70.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 87.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2340.7Ų
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 2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 747.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)