FAIRMol

TC490

Pose ID 13800 Compound 78 Pose 242

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 TC490
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
Weak or marginal quality
Binding strong Geometry high Native strong SASA done
Strain ΔE
12.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.79, Jaccard 0.65, H-bond role recall 0.67
Burial
74%
Hydrophobic fit
78%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.884 kcal/mol/HA) ✓ Good fit quality (FQ -8.44) ✓ Strong H-bond network (13 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ Moderate strain (12.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-25.628
kcal/mol
LE
-0.884
kcal/mol/HA
Fit Quality
-8.44
FQ (Leeson)
HAC
29
heavy atoms
MW
394
Da
LogP
3.58
cLogP
Strain ΔE
12.8 kcal/mol
SASA buried
74%
Lipo contact
78% BSA apolar/total
SASA unbound
647 Ų
Apolar buried
372 Ų

Interaction summary

HB 13 HY 5 PI 5 CLASH 2

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

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

HY · Hydrophobic contacts

CLASH · Clashes
Final rank3.795Score-25.628
Inter norm-0.951Intra norm0.067
Top1000noExcludedno
Contacts14H-bonds13
Artifact reasongeometry warning; 10 clashes; 2 protein clashes
Residues
ARG137 ARG141 ASN103 HIS102 HIS138 MET98 TYR94 CYS69 GLY70 GLY72 GLY74 ILE73 SER71 TYR46

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 overlap11Native recall0.79
Jaccard0.65RMSD-
HB strict7Strict recall0.58
HB same residue+role6HB role recall0.67
HB same residue5HB residue recall0.62

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
312 0.8434741199414115 -0.884212 -23.938 8 18 0 0.00 0.00 - no Open
243 2.6316584663284126 -1.17998 -30.7694 4 18 0 0.00 0.00 - no Open
212 2.677236637207304 -0.918954 -25.2154 2 18 0 0.00 0.00 - no Open
178 3.0577852371865224 -0.960144 -24.3843 8 16 0 0.00 0.00 - no Open
231 3.191083703202013 -0.951026 -21.92 6 19 0 0.00 0.00 - no Open
242 3.7953820652748878 -0.950828 -25.6278 13 14 11 0.79 0.67 - 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 -25.628kcal/mol
Ligand efficiency (LE) -0.8837kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.436
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 394.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.58
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 12.84kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 101.90kcal/mol
Minimised FF energy 89.05kcal/mol

SASA & burial

✓ computed
SASA (unbound) 646.7Ų
Total solvent-accessible surface area of free ligand
BSA total 479.1Ų
Buried surface area upon binding
BSA apolar 371.9Ų
Hydrophobic contacts buried
BSA polar 107.2Ų
Polar contacts buried
Fraction buried 74.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 77.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2265.8Ų
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 752.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)