FAIRMol

Z44847963

Pose ID 6536 Compound 1832 Pose 440

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 Z44847963

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 medium Native strong SASA done
Strain ΔE
33.5 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 0.85, H-bond role recall 0.55
Burial
76%
Hydrophobic fit
77%
Reason: no major geometry red flags detected
2 protein-contact clashes 75% of hydrophobic surface is solvent-exposed (18/24 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 ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.972 kcal/mol/HA) ✓ Good fit quality (FQ -9.46) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (77%) ✗ Very high strain energy (33.5 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-30.118
kcal/mol
LE
-0.972
kcal/mol/HA
Fit Quality
-9.46
FQ (Leeson)
HAC
31
heavy atoms
MW
430
Da
LogP
5.28
cLogP
Final rank
3.4865
rank score
Inter norm
-0.953
normalised
Contacts
20
H-bonds 12
Strain ΔE
33.5 kcal/mol
SASA buried
76%
Lipo contact
77% BSA apolar/total
SASA unbound
717 Ų
Apolar buried
419 Ų

Interaction summary

HBD 1 HBA 7 HY 2 PI 1 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.

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 overlap17Native recall1.00
Jaccard0.85RMSD-
HB strict6Strict recall0.46
HB same residue+role6HB role recall0.55
HB same residue7HB residue recall0.64

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
444 1.65545482866037 -0.892234 -23.397 9 15 0 0.00 0.00 - no Open
438 2.665546317194216 -0.917764 -23.145 6 16 5 0.29 0.09 - no Open
440 3.486458350736029 -0.952839 -30.1181 12 20 17 1.00 0.55 - no Current
532 3.6002272757792357 -0.827772 -20.6308 5 18 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 -30.118kcal/mol
Ligand efficiency (LE) -0.9716kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.465
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 429.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.28
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 33.51kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 132.20kcal/mol
Minimised FF energy 98.69kcal/mol

SASA & burial

✓ computed
SASA (unbound) 717.4Ų
Total solvent-accessible surface area of free ligand
BSA total 541.9Ų
Buried surface area upon binding
BSA apolar 419.3Ų
Hydrophobic contacts buried
BSA polar 122.6Ų
Polar contacts buried
Fraction buried 75.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 77.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2302.4Ų
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 2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 675.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)