FAIRMol

Z44349777

Pose ID 10643 Compound 161 Pose 478

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
T16
T. brucei TR (Dimer interface (site 2)) T. brucei Dimer interface (site 2)
Ligand Z44349777
PDB6RB5↗

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
27.1 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.58, Jaccard 0.39
Burial
75%
Hydrophobic fit
70%
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 (-0.939 kcal/mol/HA) ✓ Good fit quality (FQ -8.76) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (75% SASA buried) ✓ Lipophilic contacts well-matched (70%) ✗ High strain energy (27.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-25.359
kcal/mol
LE
-0.939
kcal/mol/HA
Fit Quality
-8.76
FQ (Leeson)
HAC
27
heavy atoms
MW
387
Da
LogP
2.55
cLogP
Strain ΔE
27.1 kcal/mol
SASA buried
75%
Lipo contact
70% BSA apolar/total
SASA unbound
661 Ų
Apolar buried
347 Ų

Interaction summary

HB 9 HY 15 PI 0 CLASH 2
Final rank5.663Score-25.359
Inter norm-0.840Intra norm-0.099
Top1000noExcludedno
Contacts13H-bonds9
Artifact reasongeometry warning; 10 clashes; 4 protein clashes; moderate strain Δ 27.1
Residues
ALA90 ARG74 ASN208 ASN245 ASP71 GLY214 GLY215 LYS211 LYS89 MET70 PRO212 PRO213 VAL88

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

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 overlap7Native recall0.58
Jaccard0.39RMSD-
HB strict0Strict recall-
HB same residue+role0HB role recall-
HB same residue0HB residue recall-

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
473 1.2927990027273728 -0.999031 -24.9179 7 16 0 0.00 - - no Open
361 4.743229079303923 -1.05115 -29.8407 13 17 0 0.00 - - no Open
478 5.662619991575604 -0.839966 -25.3587 9 13 7 0.58 - - 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 -25.359kcal/mol
Ligand efficiency (LE) -0.9392kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.763
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 387.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.55
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 27.09kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -18.72kcal/mol
Minimised FF energy -45.81kcal/mol

SASA & burial

✓ computed
SASA (unbound) 660.9Ų
Total solvent-accessible surface area of free ligand
BSA total 497.3Ų
Buried surface area upon binding
BSA apolar 347.1Ų
Hydrophobic contacts buried
BSA polar 150.2Ų
Polar contacts buried
Fraction buried 75.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 69.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3059.4Ų
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 1472.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)