FAIRMol

TC223

Pose ID 10490 Compound 4456 Pose 325

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
T16
T. brucei TR (Dimer interface (site 2)) T. brucei Dimer interface (site 2)
Ligand TC223
PDB6RB5↗

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 mixed SASA done
Strain ΔE
17.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.50, Jaccard 0.35
Burial
68%
Hydrophobic fit
85%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.048 kcal/mol/HA) ✓ Good fit quality (FQ -9.78) ✓ Good H-bonds (4 bonds) ✓ Deep burial (68% SASA buried) ✓ Lipophilic contacts well-matched (85%) ✗ Moderate strain (17.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-28.302
kcal/mol
LE
-1.048
kcal/mol/HA
Fit Quality
-9.78
FQ (Leeson)
HAC
27
heavy atoms
MW
405
Da
LogP
2.13
cLogP
Strain ΔE
17.1 kcal/mol
SASA buried
68%
Lipo contact
85% BSA apolar/total
SASA unbound
639 Ų
Apolar buried
367 Ų

Interaction summary

HB 4 HY 22 PI 0 CLASH 1

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

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

HY · Hydrophobic contacts

CLASH · Clashes
Final rank5.348Score-28.302
Inter norm-0.901Intra norm-0.147
Top1000noExcludedno
Contacts11H-bonds4
Artifact reasongeometry warning; 15 clashes; 4 protein clashes
Residues
ALA209 ALA90 GLU186 LYS211 LYS89 PRO187 PRO212 PRO213 SER86 TYR210 VAL88

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name6RB5Contacts12
PoseOpen native poseHB0
IFP residues
ALA90 ARG74 GLY85 LEU73 LYS89 MET70 PHE83 PRO212 PRO213 SER86 SER87 VAL88
Current overlap6Native recall0.50
Jaccard0.35RMSD-
HB strict0Strict recall-
HB same residue+role0HB role recall-
HB same residue0HB residue recall-

Protein summary

493 residues
Protein targetT16Atoms7551
Residues493Chains1
Residue summaryVAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:276; MET:221

Receptor context

1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1 Excluded HETATM 0
Kept cofactors / ions
A:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
252 1.8924839980752985 -1.19706 -31.6537 4 18 0 0.00 - - no Open
261 2.4818963539636436 -0.744241 -18.2519 5 10 0 0.00 - - no Open
348 3.7006308152014857 -0.865004 -22.5456 4 16 0 0.00 - - no Open
325 5.348360805395551 -0.901166 -28.302 4 11 6 0.50 - - 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 -28.302kcal/mol
Ligand efficiency (LE) -1.0482kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.780
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 404.9Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.13
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.10kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -4.87kcal/mol
Minimised FF energy -21.97kcal/mol

SASA & burial

✓ computed
SASA (unbound) 639.4Ų
Total solvent-accessible surface area of free ligand
BSA total 434.2Ų
Buried surface area upon binding
BSA apolar 367.2Ų
Hydrophobic contacts buried
BSA polar 67.0Ų
Polar contacts buried
Fraction buried 67.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3172.8Ų
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 4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1469.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)