FAIRMol

TC589

Pose ID 13808 Compound 5325 Pose 250

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 TC589
PDB3K7O↗

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 but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
10.8 kcal/mol
Protein clashes
3
Internal clashes
6
Native overlap
contact recall 0.93, Jaccard 0.81, H-bond role recall 0.33
Burial
81%
Hydrophobic fit
94%
Reason: 6 internal clashes
3 protein-contact clashes 6 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.154 kcal/mol/HA) ✓ Good fit quality (FQ -10.35) ✓ Good H-bonds (3 bonds) ✓ Deep burial (81% SASA buried) ✓ Lipophilic contacts well-matched (94%) ✗ Moderate strain (10.8 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (3) ✗ Internal clashes (6)
Score
-27.705
kcal/mol
LE
-1.154
kcal/mol/HA
Fit Quality
-10.35
FQ (Leeson)
HAC
24
heavy atoms
MW
328
Da
LogP
4.64
cLogP
Final rank
0.1627
rank score
Inter norm
-1.020
normalised
Contacts
15
H-bonds 5
Strain ΔE
10.8 kcal/mol
SASA buried
81%
Lipo contact
94% BSA apolar/total
SASA unbound
551 Ų
Apolar buried
421 Ų

Interaction summary

HBD 1 HBA 2 HY 3 PI 0 CLASH 0

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

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

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: strict.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap13Native recall0.93
Jaccard0.81RMSD-
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
201 0.1529929156880194 -1.02035 -27.7167 5 15 13 0.93 0.33 - no Open
250 0.16273365483725444 -1.02025 -27.7053 5 15 13 0.93 0.33 - 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 -27.705kcal/mol
Ligand efficiency (LE) -1.1544kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.346
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 328.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.64
Lipinski: ≤ 5
Rotatable bonds 1

Conformational strain (MMFF94s)
Strain energy (ΔE) 10.79kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 78.11kcal/mol
Minimised FF energy 67.32kcal/mol

SASA & burial

✓ computed
SASA (unbound) 551.1Ų
Total solvent-accessible surface area of free ligand
BSA total 448.1Ų
Buried surface area upon binding
BSA apolar 420.8Ų
Hydrophobic contacts buried
BSA polar 27.3Ų
Polar contacts buried
Fraction buried 81.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 93.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2255.6Ų
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 2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 741.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)