FAIRMol

KB_HAT_90

Pose ID 12287 Compound 4679 Pose 86

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
T19
T. brucei TR (NADPH binding site) T. brucei NADPH binding site
Ligand KB_HAT_90
PDB2WOV↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native mixed SASA done
Strain ΔE
37.1 kcal/mol
Protein clashes
8
Internal clashes
9
Native overlap
contact recall 0.30, Jaccard 0.20, H-bond role recall 0.00
Burial
95%
Hydrophobic fit
75%
Reason: 9 internal clashes
8 protein-contact clashes 9 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.801 kcal/mol/HA) ✓ Good fit quality (FQ -7.73) ✓ Good H-bonds (4 bonds) ✓ Deep burial (95% SASA buried) ✓ Lipophilic contacts well-matched (75%) ✗ Very high strain energy (37.1 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-24.037
kcal/mol
LE
-0.801
kcal/mol/HA
Fit Quality
-7.73
FQ (Leeson)
HAC
30
heavy atoms
MW
409
Da
LogP
2.22
cLogP
Final rank
3.0201
rank score
Inter norm
-1.037
normalised
Contacts
21
H-bonds 6
Strain ΔE
37.1 kcal/mol
SASA buried
95%
Lipo contact
75% BSA apolar/total
SASA unbound
641 Ų
Apolar buried
458 Ų

Interaction summary

HBD 1 HBA 3 HY 6 PI 0 CLASH 9

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.

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.
Name2WOVContacts27
PoseOpen native poseHB0
IFP residues
ALA284 ALA365 ARG222 ARG228 ARG287 ASN223 ASN254 GLN165 GLU202 GLY195 GLY196 GLY197 GLY286 ILE199 ILE285 LEU227 LEU334 LYS60 MET333 NDP800 PHE198 PHE367 PRO167 SER200 TYR221 VAL194 VAL366
Current overlap8Native recall0.30
Jaccard0.20RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

493 residues
Protein targetT19Atoms7541
Residues493Chains1
Residue summaryVAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:330; TYR:294; ASP:264; MET:221

Receptor context

1 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 1 Excluded HETATM 0
Kept cofactors / ions
C:NDP800

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
86 3.020093891828301 -1.03729 -24.0366 6 21 8 0.30 0.00 - no Current
78 4.219722433090866 -0.831798 -17.9757 7 13 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 -24.037kcal/mol
Ligand efficiency (LE) -0.8012kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.729
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 409.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.22
Lipinski: ≤ 5
Rotatable bonds 10

Conformational strain (MMFF94s)
Strain energy (ΔE) 37.10kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 154.60kcal/mol
Minimised FF energy 117.50kcal/mol

SASA & burial

✓ computed
SASA (unbound) 641.3Ų
Total solvent-accessible surface area of free ligand
BSA total 609.6Ų
Buried surface area upon binding
BSA apolar 458.1Ų
Hydrophobic contacts buried
BSA polar 151.5Ų
Polar contacts buried
Fraction buried 95.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 75.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3085.6Ų
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 4064.7Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1463.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)