FAIRMol

MK62

Pose ID 6291 Compound 3424 Pose 195

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 MK62

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
28.0 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.88, Jaccard 0.88, H-bond role recall 0.55
Burial
73%
Hydrophobic fit
68%
Reason: no major geometry red flags detected
1 protein-contact clashes 41% of hydrophobic surface appears solvent-exposed (7/17 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 (-0.731 kcal/mol/HA) ✓ Good fit quality (FQ -6.55) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (73% SASA buried) ✓ Lipophilic contacts well-matched (68%) ✗ High strain energy (28.0 kcal/mol) ✗ Geometry warnings
Score
-17.545
kcal/mol
LE
-0.731
kcal/mol/HA
Fit Quality
-6.55
FQ (Leeson)
HAC
24
heavy atoms
MW
367
Da
LogP
4.62
cLogP
Final rank
2.7123
rank score
Inter norm
-1.056
normalised
Contacts
15
H-bonds 12
Strain ΔE
28.0 kcal/mol
SASA buried
73%
Lipo contact
68% BSA apolar/total
SASA unbound
650 Ų
Apolar buried
322 Ų

Interaction summary

HBA 9 HY 3 PI 3 CLASH 1

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 overlap15Native recall0.88
Jaccard0.88RMSD-
HB strict8Strict recall0.62
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
195 2.7123157805843143 -1.05555 -17.5448 12 15 15 0.88 0.55 - 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 -17.545kcal/mol
Ligand efficiency (LE) -0.7310kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.551
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 366.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.62
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 27.98kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 67.39kcal/mol
Minimised FF energy 39.41kcal/mol

SASA & burial

✓ computed
SASA (unbound) 650.1Ų
Total solvent-accessible surface area of free ligand
BSA total 475.6Ų
Buried surface area upon binding
BSA apolar 321.6Ų
Hydrophobic contacts buried
BSA polar 154.0Ų
Polar contacts buried
Fraction buried 73.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 67.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2247.4Ų
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 652.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)