FAIRMol

ulfkktlib_2770

Pose ID 6233 Compound 3486 Pose 137

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 ulfkktlib_2770

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
17.3 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.82, Jaccard 0.78, H-bond role recall 0.55
Burial
79%
Hydrophobic fit
68%
Reason: no major geometry red flags detected
1 protein-contact clashes 56% of hydrophobic surface appears solvent-exposed (9/16 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.657 kcal/mol/HA) ✓ Good fit quality (FQ -5.89) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (79% SASA buried) ✓ Lipophilic contacts well-matched (68%) ✗ Moderate strain (17.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-15.771
kcal/mol
LE
-0.657
kcal/mol/HA
Fit Quality
-5.89
FQ (Leeson)
HAC
24
heavy atoms
MW
327
Da
LogP
1.17
cLogP
Final rank
3.6481
rank score
Inter norm
-1.029
normalised
Contacts
15
H-bonds 11
Strain ΔE
17.3 kcal/mol
SASA buried
79%
Lipo contact
68% BSA apolar/total
SASA unbound
552 Ų
Apolar buried
296 Ų

Interaction summary

HBA 7 HY 2 PI 2 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.

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 strict7Strict recall0.54
HB same residue+role6HB role recall0.55
HB same residue6HB residue recall0.55

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
137 3.6481451320928864 -1.02906 -15.7705 11 15 14 0.82 0.55 - no Current
136 4.4050904050846444 -1.02689 -13.3056 12 16 15 0.88 0.64 - 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 -15.771kcal/mol
Ligand efficiency (LE) -0.6571kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.889
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 327.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.17
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.29kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 60.81kcal/mol
Minimised FF energy 43.52kcal/mol

SASA & burial

✓ computed
SASA (unbound) 551.8Ų
Total solvent-accessible surface area of free ligand
BSA total 437.4Ų
Buried surface area upon binding
BSA apolar 296.1Ų
Hydrophobic contacts buried
BSA polar 141.3Ų
Polar contacts buried
Fraction buried 79.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 67.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2155.8Ų
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 665.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)