FAIRMol

ulfkktlib_2895

Pose ID 11075 Compound 4701 Pose 232

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_2895
PDB5S9T↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry high Native strong SASA done
Strain ΔE
1.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.33, Jaccard 0.19, H-bond role recall 1.00
Burial
100%
Hydrophobic fit
52%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (1.6 kcal/mol) ✓ Excellent LE (-2.837 kcal/mol/HA) ✓ Good fit quality (FQ -14.87) ✓ Good H-bonds (3 bonds) ✓ Deep burial (100% SASA buried) ✗ Geometry warnings
Score
-22.697
kcal/mol
LE
-2.837
kcal/mol/HA
Fit Quality
-14.87
FQ (Leeson)
HAC
8
heavy atoms
MW
128
Da
LogP
0.43
cLogP
Final rank
-0.5951
rank score
Inter norm
-2.848
normalised
Contacts
13
H-bonds 11
Strain ΔE
1.6 kcal/mol
SASA buried
100%
Lipo contact
52% BSA apolar/total
SASA unbound
274 Ų
Apolar buried
141 Ų

Interaction summary

HBD 1 HBA 2 HY 5 PI 0 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

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
232 -0.5951457119227008 -2.84804 -22.6973 11 13 4 0.33 1.00 - no Current
229 -0.43668490685641886 -2.84958 -22.7071 11 13 4 0.33 1.00 - 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 -22.697kcal/mol
Ligand efficiency (LE) -2.8372kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -14.874
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 8HA

Physicochemical properties
Molecular weight 128.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.43
Lipinski: ≤ 5
Rotatable bonds 0

Conformational strain (MMFF94s)
Strain energy (ΔE) 1.59kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -74.72kcal/mol
Minimised FF energy -76.31kcal/mol

SASA & burial

✓ computed
SASA (unbound) 274.1Ų
Total solvent-accessible surface area of free ligand
BSA total 274.0Ų
Buried surface area upon binding
BSA apolar 141.5Ų
Hydrophobic contacts buried
BSA polar 132.5Ų
Polar contacts buried
Fraction buried 100.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 51.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6137.4Ų
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 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)