FAIRMol

ulfkktlib_1649

Pose ID 9811 Compound 4167 Pose 325

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
T15
T. brucei TR (Dimer cleft site) T. brucei Dimer cleft site
Ligand ulfkktlib_1649
PDB9IFF↗

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 medium Native strong SASA done
Strain ΔE
16.5 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.69, Jaccard 0.53
Burial
68%
Hydrophobic fit
92%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.644 kcal/mol/HA) ✓ Good fit quality (FQ -6.45) ✓ Good H-bonds (3 bonds) ✓ Deep burial (68% SASA buried) ✓ Lipophilic contacts well-matched (92%) ✗ Moderate strain (16.5 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (19)
Score
-21.912
kcal/mol
LE
-0.644
kcal/mol/HA
Fit Quality
-6.45
FQ (Leeson)
HAC
34
heavy atoms
MW
449
Da
LogP
4.59
cLogP
Strain ΔE
16.5 kcal/mol
SASA buried
68%
Lipo contact
92% BSA apolar/total
SASA unbound
752 Ų
Apolar buried
472 Ų

Interaction summary

HB 3 HY 22 PI 0 CLASH 3
Final rank3.239Score-21.912
Inter norm-0.705Intra norm0.061
Top1000noExcludedno
Contacts13H-bonds3
Artifact reasongeometry warning; 19 clashes; 1 protein clash
Residues
ALA209 ALA90 ARG74 ASN208 GLY214 GLY215 LYS211 LYS89 MET70 PRO187 PRO212 PRO213 TYR210

Protein summary

489 residues
Protein targetT15Atoms7420
Residues489Chains1
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:264; MET:204

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name9IFFContacts13
PoseOpen native poseHB0
IFP residues
ALA209 ARG74 ASN208 GLY214 GLY215 GLY85 LEU73 LYS211 MET70 PHE83 PRO212 PRO213 VAL88
Current overlap9Native recall0.69
Jaccard0.53RMSD-
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
174 1.5953454974067567 -1.04275 -30.9105 6 24 0 0.00 - - no Open
228 1.8086522717655165 -0.657332 -21.5359 3 13 0 0.00 - - no Open
323 2.4019885584747827 -0.689268 -19.4794 3 14 8 0.62 - - no Open
315 2.403157705090617 -0.684753 -21.7406 3 14 9 0.69 - - no Open
203 3.019473352449312 -0.669603 -22.9554 3 16 0 0.00 - - no Open
325 3.239213976956587 -0.705168 -21.9124 3 13 9 0.69 - - 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 -21.912kcal/mol
Ligand efficiency (LE) -0.6445kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.449
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 448.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.59
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 16.49kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 12.89kcal/mol
Minimised FF energy -3.61kcal/mol

SASA & burial

✓ computed
SASA (unbound) 752.2Ų
Total solvent-accessible surface area of free ligand
BSA total 513.3Ų
Buried surface area upon binding
BSA apolar 471.9Ų
Hydrophobic contacts buried
BSA polar 41.4Ų
Polar contacts buried
Fraction buried 68.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 91.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3094.7Ų
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 4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1581.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)