FAIRMol

TC491

Pose ID 13801 Compound 2936 Pose 243

DB SELECTIONDocking 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 TC491
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
24.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.93, Jaccard 0.62, H-bond role recall 0.44
Burial
74%
Hydrophobic fit
81%
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 (-0.746 kcal/mol/HA) ✓ Good fit quality (FQ -7.64) ✓ Strong H-bond network (12 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ High strain energy (24.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-27.601
kcal/mol
LE
-0.746
kcal/mol/HA
Fit Quality
-7.64
FQ (Leeson)
HAC
37
heavy atoms
MW
501
Da
LogP
4.88
cLogP
Strain ΔE
24.6 kcal/mol
SASA buried
74%
Lipo contact
81% BSA apolar/total
SASA unbound
813 Ų
Apolar buried
486 Ų

Interaction summary

HB 12 HY 8 PI 5 CLASH 2
Final rank3.689Score-27.601
Inter norm-0.793Intra norm0.047
Top1000noExcludedno
Contacts20H-bonds12
Artifact reasongeometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 24.6
Residues
ARG137 ARG140 ARG141 ASN103 HIS102 HIS138 MET98 TYR94 ARG113 ASP10 CYS69 GLY70 GLY74 HIS11 MET75 PRO12 SER43 SER71 TYR46 VAL44

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

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
Jaccard0.62RMSD-
HB strict5Strict recall0.42
HB same residue+role4HB role recall0.44
HB same residue5HB residue recall0.62

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
268 2.630079909973411 -0.658079 -24.0081 8 16 0 0.00 0.00 - no Open
213 3.0676599310111645 -0.706539 -23.7641 7 15 0 0.00 0.00 - no Open
266 3.1777508227757316 -0.572857 -16.3154 4 17 0 0.00 0.00 - no Open
262 3.3128101503028407 -0.84944 -24.9796 11 16 0 0.00 0.00 - no Open
244 3.630597105528765 -1.02914 -36.652 6 15 0 0.00 0.00 - no Open
243 3.6890132466315455 -0.792634 -27.6005 12 20 13 0.93 0.44 - no Current
273 5.027501237967726 -0.728973 -21.3679 7 22 0 0.00 0.00 - no Open
232 5.4201557790674135 -0.722783 -24.5446 5 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 -27.601kcal/mol
Ligand efficiency (LE) -0.7460kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.637
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 37HA

Physicochemical properties
Molecular weight 500.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.88
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 24.63kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 125.20kcal/mol
Minimised FF energy 100.57kcal/mol

SASA & burial

✓ computed
SASA (unbound) 813.3Ų
Total solvent-accessible surface area of free ligand
BSA total 600.2Ų
Buried surface area upon binding
BSA apolar 486.4Ų
Hydrophobic contacts buried
BSA polar 113.8Ų
Polar contacts buried
Fraction buried 73.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2409.6Ų
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 761.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)