FAIRMol

ulfkktlib_686

Pose ID 10465 Compound 466 Pose 300

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 ulfkktlib_686
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
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
48.1 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.58, Jaccard 0.33
Burial
72%
Hydrophobic fit
88%
Reason: strain 48.1 kcal/mol
strain ΔE 48.1 kcal/mol 3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.700 kcal/mol/HA) ✓ Good fit quality (FQ -6.88) ✓ Deep burial (72% SASA buried) ✓ Lipophilic contacts well-matched (88%) ✗ Extreme strain energy (48.1 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Many internal clashes (12)
Score
-22.390
kcal/mol
LE
-0.700
kcal/mol/HA
Fit Quality
-6.88
FQ (Leeson)
HAC
32
heavy atoms
MW
469
Da
LogP
4.02
cLogP
Strain ΔE
48.1 kcal/mol
SASA buried
72%
Lipo contact
88% BSA apolar/total
SASA unbound
734 Ų
Apolar buried
463 Ų

Interaction summary

HB 2 HY 24 PI 1 CLASH 3
Final rank1.364Score-22.390
Inter norm-0.732Intra norm0.030
Top1000noExcludedno
Contacts16H-bonds2
Artifact reasongeometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 48.1
Residues
ALA209 ALA67 ALA90 GLY214 GLY215 GLY66 LEU73 LYS211 LYS89 MET70 PRO187 PRO212 PRO213 TYR210 TYR69 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
Jaccard0.33RMSD-
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
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
300 1.3640012037493736 -0.731833 -22.3901 2 16 7 0.58 - - no Current
268 2.6985323283613405 -0.797908 -21.8649 3 17 0 0.00 - - no Open
245 2.803799269561651 -0.824093 -21.875 3 19 0 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 -22.390kcal/mol
Ligand efficiency (LE) -0.6997kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.881
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 469.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.02
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 48.13kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 108.42kcal/mol
Minimised FF energy 60.29kcal/mol

SASA & burial

✓ computed
SASA (unbound) 734.0Ų
Total solvent-accessible surface area of free ligand
BSA total 525.8Ų
Buried surface area upon binding
BSA apolar 463.4Ų
Hydrophobic contacts buried
BSA polar 62.3Ų
Polar contacts buried
Fraction buried 71.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 88.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3189.3Ų
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 4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1526.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)