FAIRMol

Z815263996

Pose ID 6432 Compound 3410 Pose 336

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
T10
L. infantum R5P L. infantum
Ligand Z815263996

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
31.4 kcal/mol
Protein clashes
7
Internal clashes
7
Native overlap
contact recall 0.82, Jaccard 0.78, H-bond role recall 0.45
Burial
58%
Hydrophobic fit
79%
Reason: 7 internal clashes
7 protein-contact clashes 7 intramolecular clashes 76% of hydrophobic surface is solvent-exposed (19/25 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.486 kcal/mol/HA) ✓ Good fit quality (FQ -4.86) ✓ Good H-bonds (4 bonds) ✓ Good burial (58% SASA buried) ✓ Lipophilic contacts well-matched (79%) ✗ Very high strain energy (31.4 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (11) ✗ Many internal clashes (12)
Score
-16.529
kcal/mol
LE
-0.486
kcal/mol/HA
Fit Quality
-4.86
FQ (Leeson)
HAC
34
heavy atoms
MW
480
Da
LogP
4.07
cLogP
Final rank
2.3628
rank score
Inter norm
-0.710
normalised
Contacts
15
H-bonds 8
Strain ΔE
31.4 kcal/mol
SASA buried
58%
Lipo contact
79% BSA apolar/total
SASA unbound
793 Ų
Apolar buried
362 Ų

Interaction summary

HBA 4 HY 2 PI 2 CLASH 7

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

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.
Name6FXWContacts17
PoseOpen native poseHB0
IFP residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49
Current overlap14Native recall0.82
Jaccard0.78RMSD-
HB strict6Strict recall0.46
HB same residue+role5HB role recall0.45
HB same residue5HB residue recall0.45

Protein summary

155 residues
Protein targetT10Atoms4590
Residues155Chains1
Residue summaryILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
336 2.3627646074664144 -0.710499 -16.5291 8 15 14 0.82 0.45 - 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 -16.529kcal/mol
Ligand efficiency (LE) -0.4861kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -4.864
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 479.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.07
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 31.40kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 65.64kcal/mol
Minimised FF energy 34.25kcal/mol

SASA & burial

✓ computed
SASA (unbound) 793.5Ų
Total solvent-accessible surface area of free ligand
BSA total 457.5Ų
Buried surface area upon binding
BSA apolar 362.1Ų
Hydrophobic contacts buried
BSA polar 95.4Ų
Polar contacts buried
Fraction buried 57.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2384.1Ų
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 2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 700.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)