FAIRMol

NMT-TY0614

Pose ID 11184 Compound 444 Pose 341

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
T17
T. brucei TR (Doorstop site) T. brucei Doorstop site
Ligand NMT-TY0614
PDB5S9T↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA done
Strain ΔE
32.1 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.75, Jaccard 0.39, H-bond role recall 0.00
Burial
81%
Hydrophobic fit
70%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.748 kcal/mol/HA) ✓ Good fit quality (FQ -7.35) ✓ Good H-bonds (3 bonds) ✓ Deep burial (81% SASA buried) ✓ Lipophilic contacts well-matched (70%) ✗ Very high strain energy (32.1 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5) ✗ Internal clashes (9)
Score
-23.931
kcal/mol
LE
-0.748
kcal/mol/HA
Fit Quality
-7.35
FQ (Leeson)
HAC
32
heavy atoms
MW
474
Da
LogP
2.84
cLogP
Final rank
1.1340
rank score
Inter norm
-0.748
normalised
Contacts
20
H-bonds 5
Strain ΔE
32.1 kcal/mol
SASA buried
81%
Lipo contact
70% BSA apolar/total
SASA unbound
751 Ų
Apolar buried
428 Ų

Interaction summary

HBD 3 HY 7 PI 3 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 3.

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.
Name5S9TContacts12
PoseOpen native poseHB0
IFP residues
ALA365 ARG228 ARG331 GLY229 LEU332 LEU334 MET333 PHE198 PHE230 SER364 THR374 VAL366
Current overlap9Native recall0.75
Jaccard0.39RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

1033 residues
Protein targetT17Atoms15160
Residues1033Chains2
Residue summaryVAL:1536; LEU:1387; LYS:1386; ILE:1064; GLU:900; THR:868; ARG:816; PHE:800; ALA:780; ASN:700; PRO:686; GLY:672; SER:616; TYR:588; ASP:528; MET:408

Receptor context

2 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 2 Excluded HETATM 0
Kept cofactors / ions
A:FAD501 B:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
341 1.1339898602829128 -0.748485 -23.9309 5 20 9 0.75 0.00 - no Current
303 1.3372398954075264 -0.804404 -24.1855 3 21 0 0.00 0.00 - no Open
283 2.139474337523808 -0.817859 -25.2468 5 15 0 0.00 0.00 - no Open
371 2.559480306330345 -0.816062 -23.2325 7 17 0 0.00 0.00 - no Open
354 2.6386474714478307 -0.812846 -23.9788 3 17 0 0.00 0.00 - no Open
301 2.8439180620978584 -0.787716 -20.8602 8 16 0 0.00 0.00 - no Open
321 2.895404379539044 -0.670765 -19.5853 8 15 0 0.00 0.00 - no Open
275 3.0839455449061752 -0.895097 -27.2356 6 16 0 0.00 0.00 - no Open
263 3.997061431046954 -0.87282 -25.9359 11 18 0 0.00 0.00 - no Open
323 5.661054598843183 -0.800961 -21.9554 9 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 -23.931kcal/mol
Ligand efficiency (LE) -0.7478kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.354
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 473.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.84
Lipinski: ≤ 5
Rotatable bonds 10

Conformational strain (MMFF94s)
Strain energy (ΔE) 32.13kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -94.70kcal/mol
Minimised FF energy -126.83kcal/mol

SASA & burial

✓ computed
SASA (unbound) 751.5Ų
Total solvent-accessible surface area of free ligand
BSA total 608.0Ų
Buried surface area upon binding
BSA apolar 428.4Ų
Hydrophobic contacts buried
BSA polar 179.6Ų
Polar contacts buried
Fraction buried 80.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 70.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6541.4Ų
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 8063.1Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 2059.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)