FAIRMol

KB_Leish_190

Pose ID 7556 Compound 1292 Pose 104

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
T12
T. brucei R5P T. brucei
Ligand KB_Leish_190
PDB6FXS↗

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
19.0 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.81, Jaccard 0.65, H-bond role recall 0.20
Burial
75%
Hydrophobic fit
78%
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 (-0.872 kcal/mol/HA) ✓ Good fit quality (FQ -8.41) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (75% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ Moderate strain (19.0 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (7) ✗ Many internal clashes (14)
Score
-26.151
kcal/mol
LE
-0.872
kcal/mol/HA
Fit Quality
-8.41
FQ (Leeson)
HAC
30
heavy atoms
MW
427
Da
LogP
3.48
cLogP
Strain ΔE
19.0 kcal/mol
SASA buried
75%
Lipo contact
78% BSA apolar/total
SASA unbound
669 Ų
Apolar buried
392 Ų

Interaction summary

HB 8 HY 8 PI 1 CLASH 1
Final rank1.769Score-26.151
Inter norm-0.946Intra norm0.074
Top1000noExcludedno
Contacts17H-bonds8
Artifact reasongeometry warning; 14 clashes; 7 protein contact clashes
Residues
ARG140 ARG144 ASN106 GLN104 HIS105 HIS141 MET101 TYR97 ARG116 ARG46 CYS72 GLY73 GLY77 HIS14 ILE15 ILE76 SER74

Protein summary

302 residues
Protein targetT12Atoms4598
Residues302Chains2
Residue summaryARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121

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:CSD72

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name6FXSContacts16
PoseOpen native poseHB0
IFP residues
ARG140 ARG144 ASN106 HIS105 HIS141 ARG46 ASP13 CYS72 GLY73 GLY75 GLY77 HIS14 ILE15 ILE76 SER74 TYR49
Current overlap13Native recall0.81
Jaccard0.65RMSD-
HB strict2Strict recall0.17
HB same residue+role2HB role recall0.20
HB same residue4HB residue recall0.40

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
104 1.7689620978791118 -0.945595 -26.1509 8 17 13 0.81 0.20 - no Current
152 2.4247142408234836 -0.962761 -23.6416 5 17 0 0.00 0.00 - no Open
169 3.6935442010250927 -0.644307 -18.2125 8 12 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 -26.151kcal/mol
Ligand efficiency (LE) -0.8717kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.409
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 426.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.48
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 18.98kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 40.61kcal/mol
Minimised FF energy 21.63kcal/mol

SASA & burial

✓ computed
SASA (unbound) 669.3Ų
Total solvent-accessible surface area of free ligand
BSA total 504.4Ų
Buried surface area upon binding
BSA apolar 391.7Ų
Hydrophobic contacts buried
BSA polar 112.7Ų
Polar contacts buried
Fraction buried 75.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 77.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2239.2Ų
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 2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 769.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)