FAIRMol

TC343

Pose ID 13153 Compound 2291 Pose 274

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
T20
T. brucei TR (Z-site (fragment hotspot)) T. brucei Z-site (fragment hotspot)
Ligand TC343
PDB9IFH↗

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
20.2 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.88, Jaccard 0.54, H-bond role recall 0.00
Burial
50%
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 (-0.447 kcal/mol/HA) ✓ Good fit quality (FQ -4.54) ✓ Good H-bonds (5 bonds) ✓ Good burial (50% SASA buried) ✓ Lipophilic contacts well-matched (85%) ✗ High strain energy (20.2 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-16.077
kcal/mol
LE
-0.447
kcal/mol/HA
Fit Quality
-4.54
FQ (Leeson)
HAC
36
heavy atoms
MW
487
Da
LogP
4.95
cLogP
Final rank
3.7377
rank score
Inter norm
-0.602
normalised
Contacts
12
H-bonds 7
Strain ΔE
20.2 kcal/mol
SASA buried
50%
Lipo contact
85% BSA apolar/total
SASA unbound
786 Ų
Apolar buried
335 Ų

Interaction summary

HBD 4 HBA 1 HY 4 PI 2 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 4.

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

HY · Hydrophobic contacts

CLASH · Clashes

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
Name9IFHContacts8
PoseOpen native poseHB0
IFP residues
ASN402 GLU467 LEU399 PHE396 PRO398 SER394 SER470 THR397
Current overlap7Native recall0.88
Jaccard0.54RMSD-
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
196 1.7019758963377631 -0.730653 -21.3575 7 14 0 0.00 0.00 - no Open
360 2.9347810964604713 -0.848876 -24.4387 12 14 0 0.00 0.00 - no Open
274 3.7376633077853794 -0.6017 -16.0766 7 12 7 0.88 0.00 - no Current
249 3.875488679018085 -0.721187 -22.5888 7 13 0 0.00 0.00 - no Open
228 4.017761737308767 -0.809853 -23.8385 5 13 0 0.00 0.00 - no Open
216 4.031433399399227 -0.748275 -22.4575 5 18 0 0.00 0.00 - no Open
175 5.581316289847065 -0.820513 -24.5642 13 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 -16.077kcal/mol
Ligand efficiency (LE) -0.4466kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -4.539
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 36HA

Physicochemical properties
Molecular weight 486.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.95
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 20.24kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 140.50kcal/mol
Minimised FF energy 120.25kcal/mol

SASA & burial

✓ computed
SASA (unbound) 785.6Ų
Total solvent-accessible surface area of free ligand
BSA total 394.7Ų
Buried surface area upon binding
BSA apolar 335.4Ų
Hydrophobic contacts buried
BSA polar 59.3Ų
Polar contacts buried
Fraction buried 50.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 85.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3223.3Ų
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 1495.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)