FAIRMol

ulfkktlib_3115

Pose ID 11079 Compound 1999 Pose 236

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_3115
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
Promising but geometrically suspicious
Binding strong Geometry low Native mixed SASA done
Strain ΔE
48.0 kcal/mol
Protein clashes
0
Internal clashes
9
Native overlap
contact recall 0.50, Jaccard 0.32, H-bond role recall 0.00
Burial
84%
Hydrophobic fit
84%
Reason: 9 internal clashes, strain 48.0 kcal/mol
strain ΔE 48.0 kcal/mol 9 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.361 kcal/mol/HA) ✓ Good fit quality (FQ -10.64) ✓ Strong H-bond network (11 bonds) ✓ Deep burial (84% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ Extreme strain energy (48.0 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-23.139
kcal/mol
LE
-1.361
kcal/mol/HA
Fit Quality
-10.64
FQ (Leeson)
HAC
17
heavy atoms
MW
232
Da
LogP
-0.99
cLogP
Strain ΔE
48.0 kcal/mol
SASA buried
84%
Lipo contact
84% BSA apolar/total
SASA unbound
442 Ų
Apolar buried
312 Ų

Interaction summary

HB 11 HY 10 PI 1 CLASH 0
Final rank2.879Score-23.139
Inter norm-1.467Intra norm0.105
Top1000noExcludedno
Contacts13H-bonds11
Artifact reasongeometry warning; 9 clashes; 2 protein clashes; high strain Δ 48.0
Residues
ARG361 ASP231 CYS375 GLY229 GLY376 HIS428 ILE378 LEU332 LEU334 PHE230 SER364 THR374 VAL362

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

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 overlap6Native recall0.50
Jaccard0.32RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

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

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
204 1.0147583290048947 -1.9828 -34.433 12 13 0 0.00 0.00 - no Open
236 2.879389713994691 -1.46656 -23.1385 11 13 6 0.50 0.00 - no Current
247 3.082690505797992 -1.16066 -18.8993 7 11 0 0.00 0.00 - 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 -23.139kcal/mol
Ligand efficiency (LE) -1.3611kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.643
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 17HA

Physicochemical properties
Molecular weight 232.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.99
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 48.04kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 256.91kcal/mol
Minimised FF energy 208.87kcal/mol

SASA & burial

✓ computed
SASA (unbound) 442.0Ų
Total solvent-accessible surface area of free ligand
BSA total 371.6Ų
Buried surface area upon binding
BSA apolar 311.6Ų
Hydrophobic contacts buried
BSA polar 60.0Ų
Polar contacts buried
Fraction buried 84.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 83.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6375.4Ų
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 2063.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)