FAIRMol

Z49597668

Pose ID 11286 Compound 1749 Pose 443

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
T17
T. brucei TR (Doorstop site) T. brucei Doorstop site
Ligand Z49597668
PDB5S9T↗

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
25.0 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.50, Jaccard 0.29, H-bond role recall 0.00
Burial
82%
Hydrophobic fit
74%
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 (-0.807 kcal/mol/HA) ✓ Good fit quality (FQ -7.62) ✓ Good H-bonds (4 bonds) ✓ Deep burial (82% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ High strain energy (25.0 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Many internal clashes (13)
Score
-22.588
kcal/mol
LE
-0.807
kcal/mol/HA
Fit Quality
-7.62
FQ (Leeson)
HAC
28
heavy atoms
MW
415
Da
LogP
3.30
cLogP
Strain ΔE
25.0 kcal/mol
SASA buried
82%
Lipo contact
74% BSA apolar/total
SASA unbound
620 Ų
Apolar buried
377 Ų

Interaction summary

HB 4 HY 24 PI 1 CLASH 2
Final rank1.356Score-22.588
Inter norm-0.847Intra norm0.040
Top1000noExcludedno
Contacts15H-bonds4
Artifact reasongeometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 25.0
Residues
ALA284 ARG228 ARG287 GLY196 GLY197 GLY286 ILE199 LEU227 LEU332 LEU334 MET333 PHE198 PHE230 SER200 TYR221

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

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name5S9TContacts12
PoseOpen native poseHB0
IFP residues
ALA365 ARG228 ARG331 GLY229 LEU332 LEU334 MET333 PHE198 PHE230 SER364 THR374 VAL366
Current overlap6Native recall0.50
Jaccard0.29RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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
389 1.0100870340828332 -0.922035 -31.2434 3 12 0 0.00 0.00 - no Open
443 1.3557831225986772 -0.846877 -22.5883 4 15 6 0.50 0.00 - no Current
400 1.631019400497935 -0.919535 -26.0195 7 18 0 0.00 0.00 - no Open
370 1.6682791093365517 -0.818645 -26.6835 2 18 0 0.00 0.00 - no Open
473 3.594387911761717 -0.831817 -22.2922 5 10 0 0.00 0.00 - no Open
371 3.6478569150137328 -0.991393 -26.9697 8 16 0 0.00 0.00 - no Open
381 3.7225659766329655 -1.10643 -28.7845 11 22 0 0.00 0.00 - no Open
375 4.595955954185859 -0.990361 -24.2501 9 21 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 -22.588kcal/mol
Ligand efficiency (LE) -0.8067kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.616
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 414.9Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.30
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 25.02kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 43.60kcal/mol
Minimised FF energy 18.59kcal/mol

SASA & burial

✓ computed
SASA (unbound) 619.7Ų
Total solvent-accessible surface area of free ligand
BSA total 506.5Ų
Buried surface area upon binding
BSA apolar 377.3Ų
Hydrophobic contacts buried
BSA polar 129.2Ų
Polar contacts buried
Fraction buried 81.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6468.1Ų
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 2074.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)