FAIRMol

ulfkktlib_804

Pose ID 11053 Compound 4751 Pose 210

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_804
PDB5S9T↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA done
Strain ΔE
40.3 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 1.00, Jaccard 0.71, H-bond role recall 1.00
Burial
78%
Hydrophobic fit
93%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.522 kcal/mol/HA) ✓ Good fit quality (FQ -5.42) ✓ Deep burial (78% SASA buried) ✓ Lipophilic contacts well-matched (93%) ✗ Extreme strain energy (40.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-20.370
kcal/mol
LE
-0.522
kcal/mol/HA
Fit Quality
-5.42
FQ (Leeson)
HAC
39
heavy atoms
MW
528
Da
LogP
4.94
cLogP
Final rank
2.5856
rank score
Inter norm
-0.570
normalised
Contacts
17
H-bonds 2
Strain ΔE
40.3 kcal/mol
SASA buried
78%
Lipo contact
93% BSA apolar/total
SASA unbound
829 Ų
Apolar buried
602 Ų

Interaction summary

HBD 1 HBA 1 HY 8 PI 4 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 1.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

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 overlap12Native recall1.00
Jaccard0.71RMSD-
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
210 2.5855548438804825 -0.570096 -20.3699 2 17 12 1.00 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 -20.370kcal/mol
Ligand efficiency (LE) -0.5223kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.420
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 39HA

Physicochemical properties
Molecular weight 527.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.94
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 40.31kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 75.71kcal/mol
Minimised FF energy 35.39kcal/mol

SASA & burial

✓ computed
SASA (unbound) 828.7Ų
Total solvent-accessible surface area of free ligand
BSA total 648.0Ų
Buried surface area upon binding
BSA apolar 602.5Ų
Hydrophobic contacts buried
BSA polar 45.5Ų
Polar contacts buried
Fraction buried 78.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 93.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6777.1Ų
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 2054.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)