FAIRMol

KB_HAT_86

Pose ID 11618 Compound 3091 Pose 97

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
T18
T. brucei TR (Mepacrine binding site (MBS, site 1)) T. brucei Mepacrine binding site (MBS, site 1)
Ligand KB_HAT_86
PDB6RB5↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Weak or marginal quality
Binding strong Geometry high Native strong SASA done
Strain ΔE
14.9 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.69, Jaccard 0.56
Burial
59%
Hydrophobic fit
73%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.661 kcal/mol/HA) ✓ Good fit quality (FQ -6.38) ✓ Good H-bonds (5 bonds) ✓ Good burial (59% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ Moderate strain (14.9 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (6) ✗ Many internal clashes (14)
Score
-19.837
kcal/mol
LE
-0.661
kcal/mol/HA
Fit Quality
-6.38
FQ (Leeson)
HAC
30
heavy atoms
MW
421
Da
LogP
3.12
cLogP
Strain ΔE
14.9 kcal/mol
SASA buried
59%
Lipo contact
73% BSA apolar/total
SASA unbound
688 Ų
Apolar buried
297 Ų

Interaction summary

HB 5 HY 15 PI 3 CLASH 2

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
Final rank1.932Score-19.837
Inter norm-0.697Intra norm0.036
Top1000noExcludedno
Contacts12H-bonds5
Artifact reasongeometry warning; 14 clashes; 6 protein contact clashes
Residues
ASP116 GLU18 GLY13 ILE106 ILE339 LEU17 MET113 SER109 SER14 THR117 TRP21 TYR110

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name6RB5Contacts13
PoseOpen native poseHB0
IFP residues
ASP116 GLU18 GLY112 ILE106 LEU17 MET113 SER109 THR117 THR335 TRP21 TYR110 VAL53 VAL58
Current overlap9Native recall0.69
Jaccard0.56RMSD-
HB strict0Strict recall-
HB same residue+role0HB role recall-
HB same residue0HB residue recall-

Protein summary

493 residues
Protein targetT18Atoms7550
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:319; TYR:294; ASP:276; 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
A:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
118 1.653703877000428 -1.07268 -29.4533 10 18 0 0.00 - - no Open
97 1.9321178679314854 -0.696913 -19.8372 5 12 9 0.69 - - no Current
98 2.1410370249188944 -0.815467 -22.998 9 15 0 0.00 - - no Open
110 2.4643993468249397 -0.793793 -22.5247 5 17 0 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 -19.837kcal/mol
Ligand efficiency (LE) -0.6612kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.379
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 420.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.12
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 14.88kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -30.62kcal/mol
Minimised FF energy -45.50kcal/mol

SASA & burial

✓ computed
SASA (unbound) 688.4Ų
Total solvent-accessible surface area of free ligand
BSA total 407.7Ų
Buried surface area upon binding
BSA apolar 296.7Ų
Hydrophobic contacts buried
BSA polar 110.9Ų
Polar contacts buried
Fraction buried 59.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 72.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3133.7Ų
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 4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1492.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)