FAIRMol

KB_Leish_46

Pose ID 1495 Compound 1343 Pose 140

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
T03
L. major DHFR L. major
Ligand KB_Leish_46

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 strong SASA done
Strain ΔE
45.4 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.60, Jaccard 0.55, H-bond role recall 0.20
Burial
83%
Hydrophobic fit
90%
Reason: strain 45.4 kcal/mol
strain ΔE 45.4 kcal/mol 3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.801 kcal/mol/HA) ✓ Good fit quality (FQ -7.88) ✓ Good H-bonds (3 bonds) ✓ Deep burial (83% SASA buried) ✓ Lipophilic contacts well-matched (90%) ✗ Extreme strain energy (45.4 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-25.649
kcal/mol
LE
-0.801
kcal/mol/HA
Fit Quality
-7.88
FQ (Leeson)
HAC
32
heavy atoms
MW
478
Da
LogP
3.61
cLogP
Strain ΔE
45.4 kcal/mol
SASA buried
83%
Lipo contact
90% BSA apolar/total
SASA unbound
704 Ų
Apolar buried
527 Ų

Interaction summary

HB 3 HY 24 PI 1 CLASH 3
Final rank2.801Score-25.649
Inter norm-0.925Intra norm0.124
Top1000noExcludedno
Contacts14H-bonds3
Artifact reasongeometry warning; 14 clashes; 1 protein clash; high strain Δ 45.4
Residues
ALA32 ARG97 ASP52 ILE45 LEU94 LYS57 LYS95 MET53 NDP301 PHE56 PHE91 PRO50 THR54 VAL31

Protein summary

225 residues
Protein targetT03Atoms3428
Residues225Chains2
Residue summaryLEU:380; ARG:360; VAL:272; LYS:264; ALA:240; GLU:240; PRO:224; PHE:180; THR:154; ILE:152; SER:132; TYR:126; GLN:119; ASN:98; GLY:84; NDP:74

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:NDP301

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name3CL9Contacts20
PoseOpen native poseHB0
IFP residues
ALA32 ARG97 ASP52 ILE45 LEU94 LYS57 MET53 NDP301 PHE56 PHE91 PRO88 SER86 THR180 THR54 THR83 TYR162 VAL156 VAL30 VAL31 VAL87
Current overlap12Native recall0.60
Jaccard0.55RMSD-
HB strict1Strict recall0.14
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.20

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
140 2.801213136677595 -0.925317 -25.6492 3 14 12 0.60 0.20 - no Current
154 3.198430692215305 -0.587023 -19.525 2 13 0 0.00 0.00 - no Open
92 3.8403208941305516 -1.02026 -28.2546 6 20 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 -25.649kcal/mol
Ligand efficiency (LE) -0.8015kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.882
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 478.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.61
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 45.39kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 107.52kcal/mol
Minimised FF energy 62.14kcal/mol

SASA & burial

✓ computed
SASA (unbound) 704.1Ų
Total solvent-accessible surface area of free ligand
BSA total 585.5Ų
Buried surface area upon binding
BSA apolar 527.2Ų
Hydrophobic contacts buried
BSA polar 58.3Ų
Polar contacts buried
Fraction buried 83.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 90.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1614.2Ų
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 1820.7Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 816.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)