FAIRMol

KB_Leish_82

Pose ID 11655 Compound 317 Pose 134

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
T18
T. brucei TR (Mepacrine binding site (MBS, site 1)) T. brucei Mepacrine binding site (MBS, site 1)
Ligand KB_Leish_82
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
22.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.77, Jaccard 0.62
Burial
72%
Hydrophobic fit
90%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.762 kcal/mol/HA) ✓ Good fit quality (FQ -7.19) ✓ Good H-bonds (4 bonds) ✓ Deep burial (72% SASA buried) ✓ Lipophilic contacts well-matched (90%) ✗ High strain energy (22.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-21.336
kcal/mol
LE
-0.762
kcal/mol/HA
Fit Quality
-7.19
FQ (Leeson)
HAC
28
heavy atoms
MW
379
Da
LogP
2.12
cLogP
Strain ΔE
22.6 kcal/mol
SASA buried
72%
Lipo contact
90% BSA apolar/total
SASA unbound
693 Ų
Apolar buried
446 Ų

Interaction summary

HB 4 HY 22 PI 3 CLASH 1

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 rank3.214Score-21.336
Inter norm-0.799Intra norm0.037
Top1000noExcludedno
Contacts13H-bonds4
Artifact reasongeometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 22.5
Residues
ASP116 GLU18 GLY49 ILE106 ILE339 LEU17 MET113 SER109 SER14 THR335 TRP21 TYR110 VAL53

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 overlap10Native recall0.77
Jaccard0.62RMSD-
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
122 1.170535466139817 -0.859557 -15.856 3 20 0 0.00 - - no Open
162 1.9603804081524976 -1.01021 -25.0062 3 19 0 0.00 - - no Open
134 3.2135940606695144 -0.798644 -21.3364 4 13 10 0.77 - - 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 -21.336kcal/mol
Ligand efficiency (LE) -0.7620kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.194
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 379.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.12
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 22.60kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -144.71kcal/mol
Minimised FF energy -167.31kcal/mol

SASA & burial

✓ computed
SASA (unbound) 692.9Ų
Total solvent-accessible surface area of free ligand
BSA total 497.9Ų
Buried surface area upon binding
BSA apolar 445.9Ų
Hydrophobic contacts buried
BSA polar 52.0Ų
Polar contacts buried
Fraction buried 71.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 89.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3227.4Ų
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 4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1474.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)