FAIRMol

TC436

Pose ID 13165 Compound 5203 Pose 286

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
T20
T. brucei TR (Z-site (fragment hotspot)) T. brucei Z-site (fragment hotspot)
Ligand TC436
PDB9IFH↗

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 and worth follow-up
Binding strong Geometry high Native strong SASA done
Strain ΔE
13.8 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.88, Jaccard 0.50, H-bond role recall 0.00
Burial
55%
Hydrophobic fit
87%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.709 kcal/mol/HA) ✓ Good fit quality (FQ -6.91) ✓ Good H-bonds (5 bonds) ✓ Good burial (55% SASA buried) ✓ Lipophilic contacts well-matched (87%) ✗ Moderate strain (13.8 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-21.972
kcal/mol
LE
-0.709
kcal/mol/HA
Fit Quality
-6.91
FQ (Leeson)
HAC
31
heavy atoms
MW
419
Da
LogP
6.74
cLogP
Strain ΔE
13.8 kcal/mol
SASA buried
55%
Lipo contact
87% BSA apolar/total
SASA unbound
713 Ų
Apolar buried
341 Ų

Interaction summary

HB 5 HY 10 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 rank2.111Score-21.972
Inter norm-0.631Intra norm-0.110
Top1000noExcludedno
Contacts13H-bonds5
Artifact reasongeometry warning; 8 clashes; 1 protein clash
Residues
ARG472 ASN402 GLU467 LEU399 MET393 MET471 PHE396 SER394 SER395 SER470 THR397 THR473 TYR392

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name9IFHContacts8
PoseOpen native poseHB0
IFP residues
ASN402 GLU467 LEU399 PHE396 PRO398 SER394 SER470 THR397
Current overlap7Native recall0.88
Jaccard0.50RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

492 residues
Protein targetT20Atoms7539
Residues492Chains1
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:264; 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
229 1.5755250382743387 -0.777215 -24.2516 5 16 0 0.00 0.00 - no Open
286 2.1113361011786864 -0.630809 -21.972 5 13 7 0.88 0.00 - 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 -21.972kcal/mol
Ligand efficiency (LE) -0.7088kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.905
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 418.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 6.74
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 13.76kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 87.34kcal/mol
Minimised FF energy 73.58kcal/mol

SASA & burial

✓ computed
SASA (unbound) 713.1Ų
Total solvent-accessible surface area of free ligand
BSA total 390.9Ų
Buried surface area upon binding
BSA apolar 341.3Ų
Hydrophobic contacts buried
BSA polar 49.7Ų
Polar contacts buried
Fraction buried 54.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 87.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3221.6Ų
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 4069.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1500.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)