FAIRMol

ulfkktlib_215

Pose ID 11048 Compound 2399 Pose 205

DB fairmolDocking 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_215
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
16.3 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.75, Jaccard 0.43, H-bond role recall 0.00
Burial
88%
Hydrophobic fit
93%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.896 kcal/mol/HA) ✓ Good fit quality (FQ -7.91) ✓ Good H-bonds (4 bonds) ✓ Deep burial (88% SASA buried) ✓ Lipophilic contacts well-matched (93%) ✗ Moderate strain (16.3 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Internal clashes (8)
Score
-20.617
kcal/mol
LE
-0.896
kcal/mol/HA
Fit Quality
-7.91
FQ (Leeson)
HAC
23
heavy atoms
MW
314
Da
LogP
2.41
cLogP
Strain ΔE
16.3 kcal/mol
SASA buried
88%
Lipo contact
93% BSA apolar/total
SASA unbound
610 Ų
Apolar buried
498 Ų

Interaction summary

HB 4 HY 22 PI 0 CLASH 1

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
Final rank0.682Score-20.617
Inter norm-0.994Intra norm0.097
Top1000noExcludedno
Contacts18H-bonds4
Artifact reasongeometry warning; 8 clashes; 4 protein contact clashes
Residues
ALA365 ARG361 CYS375 GLY229 GLY376 HIS359 HIS428 ILE378 LEU332 LEU334 LEU377 PHE198 PHE230 SER364 THR360 THR374 VAL362 VAL366

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 overlap9Native recall0.75
Jaccard0.43RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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
165 0.4927251158095245 -1.02494 -15.1838 3 17 0 0.00 0.00 - no Open
205 0.6819017723334658 -0.993712 -20.6171 4 18 9 0.75 0.00 - 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 -20.617kcal/mol
Ligand efficiency (LE) -0.8964kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.911
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 314.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.41
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 16.30kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 50.23kcal/mol
Minimised FF energy 33.93kcal/mol

SASA & burial

✓ computed
SASA (unbound) 609.7Ų
Total solvent-accessible surface area of free ligand
BSA total 536.5Ų
Buried surface area upon binding
BSA apolar 497.8Ų
Hydrophobic contacts buried
BSA polar 38.6Ų
Polar contacts buried
Fraction buried 88.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 92.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6578.2Ų
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 2054.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)