FAIRMol

ulfkktlib_1191

Pose ID 11065 Compound 4700 Pose 222

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 ulfkktlib_1191
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 strong SASA done
Strain ΔE
1.0 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.33, Jaccard 0.19, H-bond role recall 1.00
Burial
100%
Hydrophobic fit
76%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Low conformational strain (1.0 kcal/mol) ✓ Excellent LE (-2.786 kcal/mol/HA) ✓ Good fit quality (FQ -14.61) ✓ Good H-bonds (5 bonds) ✓ Deep burial (100% SASA buried) ✓ Lipophilic contacts well-matched (76%) ✗ Geometry warnings ✗ Protein-contact clashes (6)
Score
-22.288
kcal/mol
LE
-2.786
kcal/mol/HA
Fit Quality
-14.61
FQ (Leeson)
HAC
8
heavy atoms
MW
109
Da
LogP
0.37
cLogP
Final rank
-1.2723
rank score
Inter norm
-2.808
normalised
Contacts
13
H-bonds 10
Strain ΔE
1.0 kcal/mol
SASA buried
100%
Lipo contact
76% BSA apolar/total
SASA unbound
278 Ų
Apolar buried
212 Ų

Interaction summary

HBD 1 HBA 4 HY 3 PI 0 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.

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.
Name5S9TContacts12
PoseOpen native poseHB0
IFP residues
ALA365 ARG228 ARG331 GLY229 LEU332 LEU334 MET333 PHE198 PHE230 SER364 THR374 VAL366
Current overlap4Native recall0.33
Jaccard0.19RMSD-
HB strict1Strict recall1.00
HB same residue+role1HB role recall1.00
HB same residue1HB residue recall1.00

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
222 -1.2722874179642132 -2.80806 -22.288 10 13 4 0.33 1.00 - 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 -22.288kcal/mol
Ligand efficiency (LE) -2.7860kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -14.606
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 8HA

Physicochemical properties
Molecular weight 109.1Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.37
Lipinski: ≤ 5
Rotatable bonds 1

Conformational strain (MMFF94s)
Strain energy (ΔE) 1.02kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 53.23kcal/mol
Minimised FF energy 52.21kcal/mol

SASA & burial

✓ computed
SASA (unbound) 278.4Ų
Total solvent-accessible surface area of free ligand
BSA total 277.7Ų
Buried surface area upon binding
BSA apolar 212.4Ų
Hydrophobic contacts buried
BSA polar 65.2Ų
Polar contacts buried
Fraction buried 99.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 76.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6208.9Ų
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 2067.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)