FAIRMol

TC486

Pose ID 13796 Compound 4934 Pose 238

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 TC486
PDB3K7O↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry high Native strong SASA done
Strain ΔE
25.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 0.88, H-bond role recall 0.33
Burial
64%
Hydrophobic fit
94%
Reason: no major geometry red flags detected
2 protein-contact clashes 36% of hydrophobic surface appears solvent-exposed (12/33 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.588 kcal/mol/HA) ✓ Good fit quality (FQ -6.07) ✓ Good H-bonds (4 bonds) ✓ Good burial (64% SASA buried) ✓ Lipophilic contacts well-matched (94%) ✗ High strain energy (25.6 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (6) ✗ Many internal clashes (15)
Score
-22.355
kcal/mol
LE
-0.588
kcal/mol/HA
Fit Quality
-6.07
FQ (Leeson)
HAC
38
heavy atoms
MW
520
Da
LogP
6.81
cLogP
Final rank
2.0248
rank score
Inter norm
-0.639
normalised
Contacts
16
H-bonds 6
Strain ΔE
25.6 kcal/mol
SASA buried
64%
Lipo contact
94% BSA apolar/total
SASA unbound
811 Ų
Apolar buried
494 Ų

Interaction summary

HBD 1 HBA 3 HY 3 PI 0 CLASH 2

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

PI · π–π interactions
No pi · π–π interactions detected for this pose.

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.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap14Native recall1.00
Jaccard0.88RMSD-
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
238 2.0248072944151057 -0.638651 -22.3551 6 16 14 1.00 0.33 - no Current
261 2.894796206983539 -0.543226 -20.3515 2 14 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 -22.355kcal/mol
Ligand efficiency (LE) -0.5883kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.065
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 38HA

Physicochemical properties
Molecular weight 519.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 6.81
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 25.62kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 111.81kcal/mol
Minimised FF energy 86.19kcal/mol

SASA & burial

✓ computed
SASA (unbound) 811.4Ų
Total solvent-accessible surface area of free ligand
BSA total 522.0Ų
Buried surface area upon binding
BSA apolar 493.6Ų
Hydrophobic contacts buried
BSA polar 28.5Ų
Polar contacts buried
Fraction buried 64.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 94.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2470.1Ų
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 739.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)