FAIRMol

Z31277949

Pose ID 10709 Compound 1199 Pose 544

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
T16
T. brucei TR (Dimer interface (site 2)) T. brucei Dimer interface (site 2)
Ligand Z31277949
PDB6RB5↗

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 mixed SASA done
Strain ΔE
32.6 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.50, Jaccard 0.30
Burial
66%
Hydrophobic fit
82%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes 54% of hydrophobic surface appears solvent-exposed (13/24 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.772 kcal/mol/HA) ✓ Good fit quality (FQ -7.59) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (66% SASA buried) ✓ Lipophilic contacts well-matched (82%) ✗ Very high strain energy (32.6 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (10) ✗ Many internal clashes (21)
Score
-24.701
kcal/mol
LE
-0.772
kcal/mol/HA
Fit Quality
-7.59
FQ (Leeson)
HAC
32
heavy atoms
MW
430
Da
LogP
0.83
cLogP
Final rank
3.1534
rank score
Inter norm
-0.733
normalised
Contacts
14
H-bonds 6
Strain ΔE
32.6 kcal/mol
SASA buried
66%
Lipo contact
82% BSA apolar/total
SASA unbound
702 Ų
Apolar buried
378 Ų

Interaction summary

HBD 2 HBA 4 HY 4 PI 0 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.

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

HY · Hydrophobic contacts

CLASH · Clashes

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
Jaccard0.30RMSD-
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
497 1.5766010934356616 -1.01474 -31.9888 3 14 0 0.00 - - no Open
516 1.8460746279530473 -0.836469 -22.5635 3 17 0 0.00 - - no Open
544 3.153441817208998 -0.733383 -24.7008 6 14 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 -24.701kcal/mol
Ligand efficiency (LE) -0.7719kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.591
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 430.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.83
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 32.63kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 163.29kcal/mol
Minimised FF energy 130.66kcal/mol

SASA & burial

✓ computed
SASA (unbound) 701.6Ų
Total solvent-accessible surface area of free ligand
BSA total 459.7Ų
Buried surface area upon binding
BSA apolar 378.0Ų
Hydrophobic contacts buried
BSA polar 81.7Ų
Polar contacts buried
Fraction buried 65.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 82.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3197.4Ų
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 4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1479.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)